diff --git a/Train_ALIGNNFF_Mlearn.ipynb b/Train_ALIGNNFF_Mlearn.ipynb deleted file mode 100644 index 08b701b..0000000 --- a/Train_ALIGNNFF_Mlearn.ipynb +++ /dev/null @@ -1,857 +0,0 @@ -{ - "nbformat": 4, - "nbformat_minor": 0, - "metadata": { - "colab": { - "provenance": [], - "gpuType": "T4", - "authorship_tag": "ABX9TyNqFkrt3WAqBQtNohKwfaAv", - "include_colab_link": true - }, - "kernelspec": { - "name": "python3", - "display_name": "Python 3" - }, - "language_info": { - "name": "python" - }, - "accelerator": "GPU" - }, - "cells": [ - { - "cell_type": "markdown", - "metadata": { - "id": "view-in-github", - "colab_type": "text" - }, - "source": [ - "" - ] - }, - { - "cell_type": "code", - "execution_count": 1, - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/", - "height": 1000 - }, - "id": "m-7Dw7PbnND4", - "outputId": "95bfdfa4-e681-4df1-c1be-fedbd1f53561" - }, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "Looking in links: https://data.dgl.ai/wheels/cu118/repo.html\n", - 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"Requirement already satisfied: idna<4,>=2.5 in /usr/local/lib/python3.10/dist-packages (from requests>=2.19.0->dgl>=0.6.0->alignn) (3.4)\n", - "Requirement already satisfied: MarkupSafe>=2.0 in /usr/local/lib/python3.10/dist-packages (from jinja2->torch>=1.8->alignn) (2.1.3)\n", - "Requirement already satisfied: mpmath>=0.19 in /usr/local/lib/python3.10/dist-packages (from sympy->torch>=1.8->alignn) (1.3.0)\n", - "Installing collected packages: xmltodict, spglib, pyparsing, pyflakes, pydocstyle, pydantic, mccabe, flake8, jarvis-tools, ase, pytorch-ignite, alignn\n", - " Attempting uninstall: pyparsing\n", - " Found existing installation: pyparsing 3.1.0\n", - " Uninstalling pyparsing-3.1.0:\n", - " Successfully uninstalled pyparsing-3.1.0\n", - " Attempting uninstall: pydantic\n", - " Found existing installation: pydantic 1.10.9\n", - " Uninstalling pydantic-1.10.9:\n", - " Successfully uninstalled pydantic-1.10.9\n", - "\u001b[31mERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.\n", - "confection 0.0.4 requires pydantic!=1.8,!=1.8.1,<1.11.0,>=1.7.4, but you have pydantic 1.8.1 which is incompatible.\n", - "dglgo 0.0.2 requires pydantic>=1.9.0, but you have pydantic 1.8.1 which is incompatible.\n", - "inflect 6.0.4 requires pydantic>=1.9.1, but you have pydantic 1.8.1 which is incompatible.\n", - "spacy 3.5.3 requires pydantic!=1.8,!=1.8.1,<1.11.0,>=1.7.4, but you have pydantic 1.8.1 which is incompatible.\n", - "thinc 8.1.10 requires pydantic!=1.8,!=1.8.1,<1.11.0,>=1.7.4, but you have pydantic 1.8.1 which is incompatible.\u001b[0m\u001b[31m\n", - "\u001b[0mSuccessfully installed alignn-2023.6.20 ase-3.22.1 flake8-6.0.0 jarvis-tools-2023.5.26 mccabe-0.7.0 pydantic-1.8.1 pydocstyle-6.3.0 pyflakes-3.0.1 pyparsing-2.4.7 pytorch-ignite-0.5.0.dev20230703 spglib-2.0.2 xmltodict-0.13.0\n" - ] - }, - { - "output_type": "display_data", - "data": { - "application/vnd.colab-display-data+json": { - "pip_warning": { - "packages": [ - "pyparsing" - ] - } - } - }, - "metadata": {} - }, - { - "output_type": "stream", - "name": "stdout", - "text": [ - "CPU times: user 569 ms, sys: 75.2 ms, total: 644 ms\n", - "Wall time: 1min 8s\n" - ] - } - ], - "source": [ - "%%time\n", - "!pip install dgl -f https://data.dgl.ai/wheels/cu118/repo.html\n", - "!pip install dglgo -f https://data.dgl.ai/wheels-test/repo.html\n", - "!pip install alignn" - ] - }, - { - "cell_type": "code", - "source": [ - "import os\n", - "!pwd\n", - "os.chdir('/content')\n", - "# Clone ALIGNN repo to get example folder\n", - "if not os.path.exists('alignn'):\n", - " !git clone https://github.com/usnistgov/alignn.git\n", - "\n" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "hFZn-PrinTX0", - "outputId": "62396fcd-c367-4c37-b57e-a1a53666e94c" - }, - "execution_count": 2, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "/content\n", - "Cloning into 'alignn'...\n", - "remote: Enumerating objects: 3776, done.\u001b[K\n", - "remote: Counting objects: 100% (1370/1370), done.\u001b[K\n", - "remote: Compressing objects: 100% (440/440), done.\u001b[K\n", - "remote: Total 3776 (delta 1009), reused 1116 (delta 885), pack-reused 2406\u001b[K\n", - "Receiving objects: 100% (3776/3776), 75.52 MiB | 20.50 MiB/s, done.\n", - "Resolving deltas: 100% (2185/2185), done.\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "#Just to test basic installation on gpu went right\n", - "import time\n", - "t1=time.time()\n", - "!train_folder.py --root_dir \"alignn/alignn/examples/sample_data\" --epochs 3 --batch_size 2 --config \"alignn/alignn/examples/sample_data/config_example.json\" --output_dir=temp\n", - "t2=time.time()\n", - "print ('Time in s',t2-t1)" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "IvJIYDhOnh2v", - "outputId": "18213557-b3b4-41e7-ebeb-7874b41d7117" - }, - "execution_count": 3, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "DGL backend not selected or invalid. Assuming PyTorch for now.\n", - "Setting the default backend to \"pytorch\". You can change it in the ~/.dgl/config.json file or export the DGLBACKEND environment variable. Valid options are: pytorch, mxnet, tensorflow (all lowercase)\n", - "fatal: not a git repository (or any of the parent directories): .git\n", - "MAX val: 6.149\n", - "MIN val: 0.0\n", - "MAD: 1.0520696\n", - "Baseline MAE: 2.3805500000000004\n", - "data range 4.907 0.0\n", - "100% 40/40 [00:02<00:00, 16.94it/s]\n", - "df atoms ... target\n", - "0 {'lattice_mat': [[3.566933224304235, 0.0, -0.0... ... 0.000\n", - "1 {'lattice_mat': [[4.089078911208881, 0.0, 0.0]... ... 0.000\n", - "2 {'lattice_mat': [[-1.833590720595598, 1.833590... ... 0.000\n", - "3 {'lattice_mat': [[7.2963518353359165, 0.0, 0.0... ... 0.472\n", - "4 {'lattice_mat': [[1.6777483798834445, -2.90594... ... 0.000\n", - "5 {'lattice_mat': [[4.157436115454804, -0.0, 0.0... ... 0.000\n", - "6 {'lattice_mat': [[0.0, 5.1858714074842, 5.1858... ... 0.000\n", - "7 {'lattice_mat': [[3.790914410660539, -0.0, 0.0... ... 0.000\n", - "8 {'lattice_mat': [[4.284492173131309, 1.636192e... ... 0.000\n", - "9 {'lattice_mat': [[3.2250494729190726, 2.216578... ... 0.689\n", - "10 {'lattice_mat': [[5.587070827330502, -0.006443... ... 1.517\n", - "11 {'lattice_mat': [[4.927781968323723, -0.0, 0.0... ... 0.000\n", - "12 {'lattice_mat': [[10.725911963093319, 1.159968... ... 0.000\n", - "13 {'lattice_mat': [[5.140164879556414, 0.3718366... ... 0.000\n", - "14 {'lattice_mat': [[5.194393535053021, 0.0345773... ... 0.000\n", - "15 {'lattice_mat': [[4.927229198330356, -0.0, -0.... ... 2.122\n", - "16 {'lattice_mat': [[4.839493559425439, 9.7116505... ... 0.000\n", - "17 {'lattice_mat': [[-2.2512310528422197, 1.49649... ... 0.000\n", - "18 {'lattice_mat': [[7.709535704177289, 2.46207e-... ... 0.000\n", - "19 {'lattice_mat': [[3.292134155794691, 0.0, 0.0]... ... 0.502\n", - "20 {'lattice_mat': [[9.067075684180468, -0.0, 0.0... ... 1.197\n", - "21 {'lattice_mat': [[6.850665464204784, -0.0, 0.0... ... 0.560\n", - "22 {'lattice_mat': [[3.3542337275744103, 0.0, 0.0... ... 0.051\n", - "23 {'lattice_mat': [[4.509029640475962, 0.0564034... ... 4.907\n", - "24 {'lattice_mat': [[3.5058938597621094, -3.08124... ... 1.681\n", - "25 {'lattice_mat': [[4.191262576674699, 0.0, -0.0... ... 0.016\n", - "26 {'lattice_mat': [[0.0, -3.9587610833154616, 0.... ... 0.658\n", - "27 {'lattice_mat': [[4.084155317570781, -1.066825... ... 0.000\n", - "28 {'lattice_mat': [[9.407270982425844, 0.0171637... ... 2.472\n", - "29 {'lattice_mat': [[3.93712543178282, 0.0, 2.273... ... 3.851\n", - "30 {'lattice_mat': [[-0.0127275386492899, 4.47534... ... 0.482\n", - "31 {'lattice_mat': [[3.5666343258756448, 0.0, 0.0... ... 0.000\n", - "32 {'lattice_mat': [[7.843871888963013, 0.0, 0.0]... ... 0.924\n", - "33 {'lattice_mat': [[5.157077730332642, 0.0020004... ... 4.030\n", - "34 {'lattice_mat': [[3.8114364321417686, 0.0, 0.0... ... 0.000\n", - "35 {'lattice_mat': [[5.464512229851642, 0.0, -2.0... ... 0.239\n", - "36 {'lattice_mat': [[0.0, 4.936437902689708, 4.93... ... 0.000\n", - "37 {'lattice_mat': [[0.0, 4.893247728183244, 4.89... ... 0.000\n", - "38 {'lattice_mat': [[0.0, 4.901572410735, 4.90157... ... 0.000\n", - "39 {'lattice_mat': [[0.0, 5.104615296684174, 5.10... ... 0.000\n", - "\n", - "[40 rows x 3 columns]\n", - "warning: could not load CGCNN features for 103\n", - "Setting it to max atomic number available here, 103\n", - "warning: could not load CGCNN features for 101\n", - "Setting it to max atomic number available here, 103\n", - "warning: could not load CGCNN features for 102\n", - "Setting it to max atomic number available here, 103\n", - "building line graphs\n", - "100% 40/40 [00:00<00:00, 636.33it/s]\n", - "data range 1.569 0.0\n", - "100% 5/5 [00:00<00:00, 41.33it/s]\n", - "df atoms ... target\n", - "0 {'lattice_mat': [[-0.0, 5.040771484524319, 5.0... ... 0.000\n", - "1 {'lattice_mat': [[4.376835486482439, 0.0086562... ... 0.000\n", - "2 {'lattice_mat': [[-0.0, 5.037541505850243, 5.0... ... 0.000\n", - "3 {'lattice_mat': [[10.37325585559557, -2.271858... ... 1.569\n", - "4 {'lattice_mat': [[0.0, 5.129874508851702, 5.12... ... 0.000\n", - "\n", - "[5 rows x 3 columns]\n", - "building line graphs\n", - "100% 5/5 [00:00<00:00, 979.70it/s]\n", - "data range 6.149 0.0\n", - "100% 5/5 [00:00<00:00, 34.36it/s]\n", - "df atoms ... target\n", - "0 {'lattice_mat': [[1.6712283e-08, -2.5080296697... ... 6.149\n", - "1 {'lattice_mat': [[6.603532697435508, 0.0, -0.0... ... 4.072\n", - "2 {'lattice_mat': [[-0.0, 4.517300851474054, 4.5... ... 0.000\n", - "3 {'lattice_mat': [[-0.0, 4.326757913323647, 4.3... ... 0.000\n", - "4 {'lattice_mat': [[6.9098665629767275, 0.128626... ... 2.341\n", - "\n", - "[5 rows x 3 columns]\n", - "building line graphs\n", - "100% 5/5 [00:00<00:00, 817.00it/s]\n", - "n_train: 40\n", - "n_val: 5\n", - "n_test: 5\n", - "version='112bbedebdaecf59fb18e11c929080fb2f358246' dataset='user_data' target='target' atom_features='cgcnn' neighbor_strategy='k-nearest' id_tag='jid' random_seed=123 classification_threshold=None n_val=None n_test=None n_train=None train_ratio=0.8 val_ratio=0.1 test_ratio=0.1 target_multiplication_factor=None epochs=3 batch_size=2 weight_decay=1e-05 learning_rate=0.001 filename='sample' warmup_steps=2000 criterion='mse' optimizer='adamw' scheduler='onecycle' pin_memory=False save_dataloader=False write_checkpoint=True write_predictions=True store_outputs=True progress=True log_tensorboard=False standard_scalar_and_pca=False use_canonize=True num_workers=0 cutoff=8.0 max_neighbors=12 keep_data_order=True normalize_graph_level_loss=False distributed=False n_early_stopping=None output_dir='temp' model=ALIGNNConfig(name='alignn', alignn_layers=4, gcn_layers=4, atom_input_features=92, edge_input_features=80, triplet_input_features=40, embedding_features=64, hidden_features=256, output_features=1, link='identity', zero_inflated=False, classification=False, num_classes=2)\n", - "config:\n", - "{'atom_features': 'cgcnn',\n", - " 'batch_size': 2,\n", - " 'classification_threshold': None,\n", - " 'criterion': 'mse',\n", - " 'cutoff': 8.0,\n", - " 'dataset': 'user_data',\n", - " 'distributed': False,\n", - " 'epochs': 3,\n", - " 'filename': 'sample',\n", - " 'id_tag': 'jid',\n", - " 'keep_data_order': True,\n", - " 'learning_rate': 0.001,\n", - " 'log_tensorboard': False,\n", - " 'max_neighbors': 12,\n", - " 'model': {'alignn_layers': 4,\n", - " 'atom_input_features': 92,\n", - " 'classification': False,\n", - " 'edge_input_features': 80,\n", - " 'embedding_features': 64,\n", - " 'gcn_layers': 4,\n", - " 'hidden_features': 256,\n", - " 'link': 'identity',\n", - " 'name': 'alignn',\n", - " 'num_classes': 2,\n", - " 'output_features': 1,\n", - " 'triplet_input_features': 40,\n", - " 'zero_inflated': False},\n", - " 'n_early_stopping': None,\n", - " 'n_test': None,\n", - " 'n_train': None,\n", - " 'n_val': None,\n", - " 'neighbor_strategy': 'k-nearest',\n", - " 'normalize_graph_level_loss': False,\n", - " 'num_workers': 0,\n", - " 'optimizer': 'adamw',\n", - " 'output_dir': 'temp',\n", - " 'pin_memory': False,\n", - " 'progress': True,\n", - " 'random_seed': 123,\n", - " 'save_dataloader': False,\n", - " 'scheduler': 'onecycle',\n", - " 'standard_scalar_and_pca': False,\n", - " 'store_outputs': True,\n", - " 'target': 'target',\n", - " 'target_multiplication_factor': None,\n", - " 'test_ratio': 0.1,\n", - " 'train_ratio': 0.8,\n", - " 'use_canonize': True,\n", - " 'val_ratio': 0.1,\n", - " 'version': '112bbedebdaecf59fb18e11c929080fb2f358246',\n", - " 'warmup_steps': 2000,\n", - " 'weight_decay': 1e-05,\n", - " 'write_checkpoint': True,\n", - " 'write_predictions': True}\n", - "/usr/local/lib/python3.10/dist-packages/torch/nn/modules/linear.py:114: UserWarning: Deterministic behavior was enabled with either `torch.use_deterministic_algorithms(True)` or `at::Context::setDeterministicAlgorithms(true)`, but this operation is not deterministic because it uses CuBLAS and you have CUDA >= 10.2. To enable deterministic behavior in this case, you must set an environment variable before running your PyTorch application: CUBLAS_WORKSPACE_CONFIG=:4096:8 or CUBLAS_WORKSPACE_CONFIG=:16:8. For more information, go to https://docs.nvidia.com/cuda/cublas/index.html#cublasApi_reproducibility (Triggered internally at ../aten/src/ATen/Context.cpp:156.)\n", - " return F.linear(input, self.weight, self.bias)\n", - "/usr/local/lib/python3.10/dist-packages/torch/autograd/__init__.py:200: UserWarning: Deterministic behavior was enabled with either `torch.use_deterministic_algorithms(True)` or `at::Context::setDeterministicAlgorithms(true)`, but this operation is not deterministic because it uses CuBLAS and you have CUDA >= 10.2. To enable deterministic behavior in this case, you must set an environment variable before running your PyTorch application: CUBLAS_WORKSPACE_CONFIG=:4096:8 or CUBLAS_WORKSPACE_CONFIG=:16:8. For more information, go to https://docs.nvidia.com/cuda/cublas/index.html#cublasApi_reproducibility (Triggered internally at ../aten/src/ATen/Context.cpp:156.)\n", - " Variable._execution_engine.run_backward( # Calls into the C++ engine to run the backward pass\n", - "Val_MAE: 1.0282\n", - "Train_MAE: 0.8347\n", - "Val_MAE: 0.4758\n", - "Train_MAE: 1.8375\n", - "Val_MAE: 0.9286\n", - "Train_MAE: 1.6457\n", - "Test MAE: 2.507803225517273\n", - "Time taken (s): 14.817846298217773\n", - "Time in s 28.74060034751892\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "!wget https://gist.githubusercontent.com/knc6/eb04b911cd5428bb2ac79b7622c0da26/raw/ffdcbbccc9488d536890a3a5ffd69313a2a458bd/config_mlearn_cu.json" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "ylnu0xCjoWjR", - "outputId": "fe9bd3ec-d2d3-4fab-88eb-5d978fc7a096" - }, - "execution_count": 17, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "--2023-07-03 17:09:15-- https://gist.githubusercontent.com/knc6/eb04b911cd5428bb2ac79b7622c0da26/raw/ffdcbbccc9488d536890a3a5ffd69313a2a458bd/config_mlearn_cu.json\n", - "Resolving gist.githubusercontent.com (gist.githubusercontent.com)... 185.199.109.133, 185.199.108.133, 185.199.111.133, ...\n", - "Connecting to gist.githubusercontent.com (gist.githubusercontent.com)|185.199.109.133|:443... connected.\n", - "HTTP request sent, awaiting response... 200 OK\n", - "Length: 2034 (2.0K) [text/plain]\n", - "Saving to: ‘config_mlearn_cu.json’\n", - "\n", - "\rconfig_mlearn_cu.js 0%[ ] 0 --.-KB/s \rconfig_mlearn_cu.js 100%[===================>] 1.99K --.-KB/s in 0s \n", - "\n", - "2023-07-03 17:09:16 (36.1 MB/s) - ‘config_mlearn_cu.json’ saved [2034/2034]\n", - "\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "!ls alignn/alignn/examples/sample_data_ff/mlearn_data/all/" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "YWcGU66vn4J2", - "outputId": "b9884322-6fe2-4413-bfd2-96bc102529a5" - }, - "execution_count": 7, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "config_example.json id_prop.json prepare_mlearn.py\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "from jarvis.db.jsonutils import loadjson,dumpjson\n", - "#lower batch size, samples, alignn and gcn layers etc. to fit in colab\n", - "d=loadjson('config_mlearn_cu.json')\n", - "d['batch_size']=2\n", - "# d['n_train']=100\n", - "# d['n_val']=5\n", - "# d['n_test']=5\n", - "dumpjson(data=d,filename='config_mlearn_cu_less.json')" - ], - "metadata": { - "id": "1yQ5rv5rsvdC" - }, - "execution_count": 34, - "outputs": [] - }, - { - "cell_type": "code", - "source": [ - " !train_folder_ff.py --root_dir \"alignn/alignn/examples/sample_data_ff/mlearn_data/Cu/\" --config \"config_mlearn_cu_less.json\" --output_dir=\"OutCu\"" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "o8tG1cAusthS", - "outputId": "3600074c-fb41-4664-d241-187ea60f70f0" - }, - "execution_count": null, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "fatal: not a git repository (or any of the parent directories): .git\n", - "len dataset 324\n", - "MAX val: -3.5154572437962965\n", - "MIN val: -4.101246713888889\n", - "MAD: 0.11948171020654628\n", - "Baseline MAE: 0.13718126977887754\n", - "data range -3.5154572437962965 -4.101246713888889\n", - "100% 262/262 [00:43<00:00, 6.06it/s]\n", - "df target ... jid\n", - "0 -3.981879 ... 14\n", - "1 -3.982149 ... 10\n", - "2 -4.088199 ... 257\n", - "3 -3.977330 ... 13\n", - "4 -4.080317 ... 317\n", - ".. ... ... ...\n", - "257 -4.072867 ... 234\n", - "258 -3.896843 ... 38\n", - "259 -4.000258 ... 201\n", - "260 -3.555814 ... 309\n", - "261 -4.073291 ... 172\n", - "\n", - "[262 rows x 4 columns]\n", - "warning: could not load CGCNN features for 103\n", - "Setting it to max atomic number available here, 103\n", - "warning: could not load CGCNN features for 101\n", - "Setting it to max atomic number available here, 103\n", - "warning: could not load CGCNN features for 102\n", - "Setting it to max atomic number available here, 103\n", - "building line graphs\n", - "100% 262/262 [00:02<00:00, 112.28it/s]\n", - "data range -3.5660914372222225 -4.100467069907408\n", - "100% 31/31 [00:04<00:00, 7.20it/s]\n", - "df target ... jid\n", - "0 -4.036756 ... 88\n", - "1 -4.070120 ... 135\n", - "2 -4.034540 ... 250\n", - "3 -3.895673 ... 43\n", - "4 -4.063742 ... 93\n", - "5 -3.986996 ... 17\n", - "6 -4.100467 ... 262\n", - "7 -4.072812 ... 192\n", - "8 -4.094845 ... 215\n", - "9 -3.950117 ... 267\n", - "10 -4.018524 ... 249\n", - "11 -4.100040 ... 223\n", - "12 -3.984551 ... 263\n", - "13 -4.067251 ... 204\n", - "14 -3.979483 ... 7\n", - "15 -3.950117 ... 298\n", - "16 -3.566091 ... 270\n", - "17 -3.961314 ... 106\n", - "18 -4.099057 ... 248\n", - "19 -3.938866 ... 268\n", - "20 -4.018524 ... 176\n", - "21 -4.083955 ... 157\n", - "22 -3.979699 ... 19\n", - "23 -4.080512 ... 241\n", - "24 -3.956893 ... 136\n", - "25 -4.092080 ... 245\n", - "26 -4.099172 ... 221\n", - "27 -3.953565 ... 150\n", - "28 -3.980227 ... 11\n", - "29 -3.964034 ... 65\n", - "30 -3.962107 ... 73\n", - "\n", - "[31 rows x 4 columns]\n", - "building line graphs\n", - "100% 31/31 [00:00<00:00, 71.82it/s]\n", - "data range -3.565395898333333 -4.100757043611111\n", - "100% 31/31 [00:05<00:00, 5.68it/s]\n", - "df target ... jid\n", - "0 -3.952025 ... 48\n", - "1 -3.979364 ... 23\n", - "2 -4.054687 ... 53\n", - "3 -4.073379 ... 230\n", - "4 -4.097994 ... 162\n", - "5 -3.971151 ... 4\n", - "6 -3.989234 ... 36\n", - "7 -4.100757 ... 194\n", - "8 -4.072867 ... 322\n", - "9 -4.067251 ... 224\n", - "10 -3.984111 ... 1\n", - "11 -3.958536 ... 84\n", - "12 -3.616537 ... 126\n", - "13 -4.081772 ... 314\n", - "14 -4.097994 ... 315\n", - "15 -4.096307 ... 173\n", - "16 -3.599006 ... 70\n", - "17 -3.571802 ... 82\n", - "18 -4.067251 ... 324\n", - "19 -4.099057 ... 175\n", - "20 -4.065376 ... 171\n", - "21 -4.056356 ... 288\n", - "22 -4.056721 ... 275\n", - "23 -4.099171 ... 195\n", - "24 -3.976079 ... 20\n", - "25 -3.570559 ... 56\n", - "26 -3.574628 ... 137\n", - "27 -4.073380 ... 209\n", - "28 -3.923674 ... 45\n", - "29 -3.565396 ... 138\n", - "30 -3.985642 ... 27\n", - "\n", - "[31 rows x 4 columns]\n", - "building line graphs\n", - "100% 31/31 [00:00<00:00, 115.73it/s]\n", - "n_train: 262\n", - "n_val: 31\n", - "n_test: 31\n", - "version='112bbedebdaecf59fb18e11c929080fb2f358246' dataset='user_data' target='target' atom_features='cgcnn' neighbor_strategy='k-nearest' id_tag='jid' random_seed=123 classification_threshold=None n_val=31 n_test=31 n_train=262 train_ratio=0.9 val_ratio=0.05 test_ratio=0.05 target_multiplication_factor=None epochs=100 batch_size=2 weight_decay=1e-05 learning_rate=0.001 filename='sample' warmup_steps=2000 criterion='l1' optimizer='adamw' scheduler='onecycle' pin_memory=False save_dataloader=False write_checkpoint=True write_predictions=True store_outputs=False progress=True log_tensorboard=False standard_scalar_and_pca=False use_canonize=False num_workers=0 cutoff=8.0 max_neighbors=12 keep_data_order=False normalize_graph_level_loss=False distributed=False n_early_stopping=None output_dir='OutCu' model=ALIGNNAtomWiseConfig(name='alignn_atomwise', alignn_layers=2, gcn_layers=4, atom_input_features=92, edge_input_features=80, triplet_input_features=40, embedding_features=64, hidden_features=300, output_features=1, grad_multiplier=-1, calculate_gradient=True, atomwise_output_features=0, graphwise_weight=0.8, gradwise_weight=0.2, stresswise_weight=0.0, atomwise_weight=0.0, link='identity', zero_inflated=False, classification=False, force_mult_natoms=True, energy_mult_natoms=False, include_pos_deriv=False, use_cutoff_function=False, inner_cutoff=6.0, stress_multiplier=1.0, add_reverse_forces=False)\n", - "config:\n", - "{'atom_features': 'cgcnn',\n", - " 'batch_size': 2,\n", - " 'classification_threshold': None,\n", - " 'criterion': 'l1',\n", - " 'cutoff': 8.0,\n", - " 'dataset': 'user_data',\n", - " 'distributed': False,\n", - " 'epochs': 100,\n", - " 'filename': 'sample',\n", - " 'id_tag': 'jid',\n", - " 'keep_data_order': False,\n", - " 'learning_rate': 0.001,\n", - " 'log_tensorboard': False,\n", - " 'max_neighbors': 12,\n", - " 'model': {'add_reverse_forces': False,\n", - " 'alignn_layers': 2,\n", - " 'atom_input_features': 92,\n", - " 'atomwise_output_features': 0,\n", - " 'atomwise_weight': 0.0,\n", - " 'calculate_gradient': True,\n", - " 'classification': False,\n", - " 'edge_input_features': 80,\n", - " 'embedding_features': 64,\n", - " 'energy_mult_natoms': False,\n", - " 'force_mult_natoms': True,\n", - " 'gcn_layers': 4,\n", - " 'grad_multiplier': -1,\n", - " 'gradwise_weight': 0.2,\n", - " 'graphwise_weight': 0.8,\n", - " 'hidden_features': 300,\n", - " 'include_pos_deriv': False,\n", - " 'inner_cutoff': 6.0,\n", - " 'link': 'identity',\n", - " 'name': 'alignn_atomwise',\n", - " 'output_features': 1,\n", - " 'stress_multiplier': 1.0,\n", - " 'stresswise_weight': 0.0,\n", - " 'triplet_input_features': 40,\n", - " 'use_cutoff_function': False,\n", - " 'zero_inflated': False},\n", - " 'n_early_stopping': None,\n", - " 'n_test': 31,\n", - " 'n_train': 262,\n", - " 'n_val': 31,\n", - " 'neighbor_strategy': 'k-nearest',\n", - " 'normalize_graph_level_loss': False,\n", - " 'num_workers': 0,\n", - " 'optimizer': 'adamw',\n", - " 'output_dir': 'OutCu',\n", - " 'pin_memory': False,\n", - " 'progress': True,\n", - " 'random_seed': 123,\n", - " 'save_dataloader': False,\n", - " 'scheduler': 'onecycle',\n", - " 'standard_scalar_and_pca': False,\n", - " 'store_outputs': False,\n", - " 'target': 'target',\n", - " 'target_multiplication_factor': None,\n", - " 'test_ratio': 0.05,\n", - " 'train_ratio': 0.9,\n", - " 'use_canonize': False,\n", - " 'val_ratio': 0.05,\n", - " 'version': '112bbedebdaecf59fb18e11c929080fb2f358246',\n", - " 'warmup_steps': 2000,\n", - " 'weight_decay': 1e-05,\n", - " 'write_checkpoint': True,\n", - " 'write_predictions': True}\n", - "/usr/local/lib/python3.10/dist-packages/torch/optim/lr_scheduler.py:139: UserWarning: Detected call of `lr_scheduler.step()` before `optimizer.step()`. In PyTorch 1.1.0 and later, you should call them in the opposite order: `optimizer.step()` before `lr_scheduler.step()`. Failure to do this will result in PyTorch skipping the first value of the learning rate schedule. See more details at https://pytorch.org/docs/stable/optim.html#how-to-adjust-learning-rate\n", - " warnings.warn(\"Detected call of `lr_scheduler.step()` before `optimizer.step()`. \"\n", - "TrainLoss Epoch 0 total 65.7026293380186 out 0.5222341728801946 atom nan grad 0.42393880712419096 stress nan\n", - "Saving data for epoch: 0\n", - "ValLoss Epoch 0 total 3.5256495475769043 out 0.22399423122406006 atom nan grad 0.2953340650623654 stress nan\n", - "TrainLoss Epoch 1 total 23.655563490465283 out 0.15444544708455793 atom nan grad 0.2852870073799714 stress nan\n", - "ValLoss Epoch 1 total 3.596076086163521 out 0.2506690740585327 atom nan grad 0.2044297159521289 stress nan\n", - "TrainLoss Epoch 2 total 19.99852642789483 out 0.139688408101788 atom nan grad 0.20480433278511542 stress nan\n", - "ValLoss Epoch 2 total 4.836315810680389 out 0.37697776953379314 atom nan grad 0.10681174003440622 stress nan\n", - "TrainLoss Epoch 3 total 19.925315987318754 out 0.14120348992238518 atom nan grad 0.1902330254611111 stress nan\n", - "Saving data for epoch: 3\n", - "ValLoss Epoch 3 total 3.193852737545967 out 0.2483779509862264 atom nan grad 0.07050999214735121 stress nan\n", - "TrainLoss Epoch 4 total 19.4559537852183 out 0.14641990006424999 atom nan grad 0.1517692724090012 stress nan\n", - "Saving data for epoch: 4\n", - "ValLoss Epoch 4 total 0.9328981172293425 out 0.051348876953125 atom nan grad 0.1070026844730713 stress nan\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "\n", - "# !train_folder_ff.py --root_dir \"alignn/alignn/examples/sample_data_ff/mlearn_data/all/\" --config \"config.json\" --output_dir=\"OutAll\"" - ], - "metadata": { - "id": "Owq57SLTniQr" - }, - "execution_count": 12, - "outputs": [] - }, - { - "cell_type": "code", - "source": [ - "!nvcc --version" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/" - }, - "id": "bH2B3DFyn7w3", - "outputId": "9211c522-31a2-4353-facc-eb2c02535493" - }, - "execution_count": 9, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "nvcc: NVIDIA (R) Cuda compiler driver\n", - "Copyright (c) 2005-2022 NVIDIA Corporation\n", - "Built on Wed_Sep_21_10:33:58_PDT_2022\n", - "Cuda compilation tools, release 11.8, V11.8.89\n", - "Build cuda_11.8.r11.8/compiler.31833905_0\n" - ] - } - ] - }, - { - "cell_type": "code", - "source": [ - "!pip freeze" - ], - "metadata": { - "id": "7aPp-8e4pQ5E" - }, - "execution_count": 9, - "outputs": [] - }, - { - "cell_type": "code", - "source": [], - "metadata": { - "id": "bnsmfvOepjVl" - }, - "execution_count": 9, - "outputs": [] - }, - { - "cell_type": "code", - "source": [], - "metadata": { - "id": "iJS2zJK8p1Um" - }, - "execution_count": 9, - "outputs": [] - } - ] -} \ No newline at end of file diff --git a/jarvis-tools-notebooks/Matgl_mlearn.ipynb b/jarvis-tools-notebooks/Matgl_mlearn.ipynb new file mode 100644 index 0000000..0f3ad48 --- /dev/null +++ b/jarvis-tools-notebooks/Matgl_mlearn.ipynb @@ -0,0 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"base_uri": "https://localhost:8080/" + }, + "id": "OHWiKysET91G", + "outputId": "630eba38-8436-4422-e2cb-414fae49de40" + }, + "execution_count": 1, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m188.6/188.6 kB\u001b[0m \u001b[31m3.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m2.2/2.2 MB\u001b[0m \u001b[31m17.3 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m6.5/6.5 MB\u001b[0m \u001b[31m34.0 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m10.0/10.0 MB\u001b[0m \u001b[31m47.7 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m777.7/777.7 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This behaviour is the source of the following dependency conflicts.\n", + "lida 0.0.10 requires fastapi, which is not installed.\n", + "lida 0.0.10 requires kaleido, which is not installed.\n", + "lida 0.0.10 requires python-multipart, which is not installed.\n", + "lida 0.0.10 requires uvicorn, which is not installed.\u001b[0m\u001b[31m\n", + "\u001b[0m" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "import os\n", + "if not os.path.exists('jarvis_leaderboard'):\n", + " !git clone https://github.com/usnistgov/jarvis_leaderboard.git\n", + "os.chdir('jarvis_leaderboard')\n", + "!pip install -e ." + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "j9bR4GzBVGBK", + "outputId": "db61f83c-aa20-45aa-d7f2-ffae881f421c" + }, + "execution_count": 2, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Cloning into 'jarvis_leaderboard'...\n", + "remote: Enumerating objects: 57856, done.\u001b[K\n", + "remote: Counting 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requests>=2.23.0->jarvis-tools>=2021.07.19->jarvis-leaderboard==2023.12.16) (2023.11.17)\n", + "Building wheels for collected packages: paginate\n", + " Building wheel for paginate (setup.py) ... \u001b[?25l\u001b[?25hdone\n", + " Created wheel for paginate: filename=paginate-0.5.6-py3-none-any.whl size=12666 sha256=84c00cf577f54330b94b3afe8d729bc124f4afaef8147a5814b6e313039fd9e9\n", + " Stored in directory: /root/.cache/pip/wheels/47/d3/18/0b5bebc873f29bea61fedece1e92cbcbef416839dfe5bd0eef\n", + "Successfully built paginate\n", + "Installing collected packages: paginate, xmltodict, watchdog, typing-extensions, rouge, pyyaml-env-tag, pymdown-extensions, pathspec, mkdocs-material-extensions, mergedeep, colorama, annotated-types, pydantic-core, ghp-import, pydantic, mkdocs, mkdocs-material, jarvis-tools, jarvis-leaderboard\n", + " Attempting uninstall: typing-extensions\n", + " Found existing installation: typing_extensions 4.5.0\n", + " Uninstalling typing_extensions-4.5.0:\n", + " Successfully uninstalled typing_extensions-4.5.0\n", + " Attempting uninstall: pydantic\n", + " Found existing installation: pydantic 1.10.13\n", + " Uninstalling pydantic-1.10.13:\n", + " Successfully uninstalled pydantic-1.10.13\n", + " Running setup.py develop for jarvis-leaderboard\n", + "\u001b[31mERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.\n", + "lida 0.0.10 requires fastapi, which is not installed.\n", + "lida 0.0.10 requires kaleido, which is not installed.\n", + "lida 0.0.10 requires python-multipart, which is not installed.\n", + "lida 0.0.10 requires uvicorn, which is not installed.\n", + "llmx 0.0.15a0 requires cohere, which is not installed.\n", + "llmx 0.0.15a0 requires openai, which is not installed.\n", + "llmx 0.0.15a0 requires tiktoken, which is not installed.\n", + "tensorflow-probability 0.22.0 requires typing-extensions<4.6.0, but you have typing-extensions 4.9.0 which is incompatible.\u001b[0m\u001b[31m\n", + "\u001b[0mSuccessfully installed annotated-types-0.6.0 colorama-0.4.6 ghp-import-2.1.0 jarvis-leaderboard-2023.12.16 jarvis-tools-2023.12.12 mergedeep-1.3.4 mkdocs-1.5.3 mkdocs-material-9.5.3 mkdocs-material-extensions-1.3.1 paginate-0.5.6 pathspec-0.12.1 pydantic-2.5.3 pydantic-core-2.14.6 pymdown-extensions-10.7 pyyaml-env-tag-0.1 rouge-1.0.1 typing-extensions-4.9.0 watchdog-3.0.0 xmltodict-0.13.0\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "!pip install numpy==1.23.5\n", + "# then restart session" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/", + "height": 423 + }, + "id": "P1ao42dQYC2T", + "outputId": "507d6e74-a30a-47f4-a18c-5a8153e1d66f" + }, + "execution_count": 3, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Collecting numpy==1.23.5\n", + " Downloading numpy-1.23.5-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl (17.1 MB)\n", + "\u001b[2K \u001b[90m━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━\u001b[0m \u001b[32m17.1/17.1 MB\u001b[0m \u001b[31m56.5 MB/s\u001b[0m eta \u001b[36m0:00:00\u001b[0m\n", + "\u001b[?25hInstalling collected packages: numpy\n", + " Attempting uninstall: numpy\n", + " Found existing installation: numpy 1.26.3\n", + " Uninstalling numpy-1.26.3:\n", + " Successfully uninstalled numpy-1.26.3\n", + "\u001b[31mERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.\n", + "lida 0.0.10 requires fastapi, which is not installed.\n", + "lida 0.0.10 requires kaleido, which is not installed.\n", + "lida 0.0.10 requires python-multipart, which is not installed.\n", + "lida 0.0.10 requires uvicorn, which is not installed.\n", + "pymatgen 2023.12.18 requires numpy>=1.25.0, but you have numpy 1.23.5 which is incompatible.\n", + "tensorflow-probability 0.22.0 requires typing-extensions<4.6.0, but you have typing-extensions 4.9.0 which is incompatible.\u001b[0m\u001b[31m\n", + "\u001b[0mSuccessfully installed numpy-1.23.5\n" + ] + }, + { + "output_type": "display_data", + "data": { + "application/vnd.colab-display-data+json": { + "pip_warning": { + "packages": [ + "numpy" + ] + } + } + }, + "metadata": {} + } + ] + }, + { + "cell_type": "code", + "source": [ + "!wget https://figshare.com/ndownloader/files/40357663 -O mlearn.json.zip" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "jNlPraDSWvQ6", + "outputId": "4185c160-05fe-4bab-e4da-6d6ded125a19" + }, + "execution_count": 1, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "--2024-01-08 08:30:09-- https://figshare.com/ndownloader/files/40357663\n", + "Resolving figshare.com (figshare.com)... 54.155.30.132, 34.241.157.25, 2a05:d018:1f4:d003:b62a:af42:316b:d9dd, ...\n", + "Connecting to figshare.com (figshare.com)|54.155.30.132|:443... connected.\n", + "HTTP request sent, awaiting response... 302 Found\n", + "Location: https://s3-eu-west-1.amazonaws.com/pfigshare-u-files/40357663/mlearn.json.zip?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIYCQYOYV5JSSROOA/20240108/eu-west-1/s3/aws4_request&X-Amz-Date=20240108T083009Z&X-Amz-Expires=10&X-Amz-SignedHeaders=host&X-Amz-Signature=fc018c2981df1812989d7fb35059e81c20c1e6b312ba3fd861b236cedac47ce7 [following]\n", + "--2024-01-08 08:30:09-- https://s3-eu-west-1.amazonaws.com/pfigshare-u-files/40357663/mlearn.json.zip?X-Amz-Algorithm=AWS4-HMAC-SHA256&X-Amz-Credential=AKIAIYCQYOYV5JSSROOA/20240108/eu-west-1/s3/aws4_request&X-Amz-Date=20240108T083009Z&X-Amz-Expires=10&X-Amz-SignedHeaders=host&X-Amz-Signature=fc018c2981df1812989d7fb35059e81c20c1e6b312ba3fd861b236cedac47ce7\n", + "Resolving s3-eu-west-1.amazonaws.com (s3-eu-west-1.amazonaws.com)... 52.218.101.107, 52.218.89.155, 52.218.24.10, ...\n", + "Connecting to s3-eu-west-1.amazonaws.com (s3-eu-west-1.amazonaws.com)|52.218.101.107|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 2542319 (2.4M) [application/zip]\n", + "Saving to: ‘mlearn.json.zip’\n", + "\n", + "mlearn.json.zip 100%[===================>] 2.42M --.-KB/s in 0.1s \n", + "\n", + "2024-01-08 08:30:10 (18.4 MB/s) - ‘mlearn.json.zip’ saved [2542319/2542319]\n", + "\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "import json,zipfile\n", + "mlearn = json.loads(\n", + " zipfile.ZipFile(\"mlearn.json.zip\").read(\n", + " \"mlearn.json\"\n", + " )\n", + " )" + ], + "metadata": { + "id": "GMV9UlXzWFbo" + }, + "execution_count": 2, + "outputs": [] + }, + { + "cell_type": "code", + "source": [ + "%%time\n", + "import os\n", + "from jarvis.core.atoms import Atoms\n", + "import os\n", + "import shutil\n", + "import warnings\n", + "\n", + "import numpy as np\n", + "import pytorch_lightning as pl\n", + "from dgl.data.utils import split_dataset\n", + "#from mp_api.client import MPRester\n", + "from pytorch_lightning.loggers import CSVLogger\n", + "import numpy as np\n", + "import torch\n", + "from matgl.apps.pes import Potential\n", + "import zipfile,json, glob\n", + "import pandas as pd\n", + "import matgl\n", + "from matgl.ext.pymatgen import Structure2Graph, get_element_list\n", + "from matgl.graph.data import M3GNetDataset, MGLDataLoader, collate_fn_efs\n", + "from matgl.models import M3GNet\n", + "from matgl.utils.training import PotentialLightningModule\n", + "\n", + "# To suppress warnings for clearer output\n", + "warnings.simplefilter(\"ignore\")\n", + "\n", + "os.chdir('/content')\n", + "elements = ['Si']\n", + "max_epochs=100\n", + "models={}\n", + "for element in elements:\n", + "\n", + " benchmark_energies = (\n", + " \"jarvis_leaderboard/jarvis_leaderboard/benchmarks/AI/MLFF/mlearn_\"\n", + " + element\n", + " + \"_energy.json.zip\"\n", + " )\n", + " temp_energies = benchmark_energies.split(\"/\")[-1].split(\".zip\")[0]\n", + " energies = json.loads(\n", + " zipfile.ZipFile(benchmark_energies).read(temp_energies)\n", + " )\n", + " train_ids = list(energies[\"train\"].keys())\n", + " test_ids = list(energies[\"test\"].keys())\n", + "\n", + " train_energies=[]\n", + " train_forces=[]\n", + " train_stresses=[]\n", + " train_structures=[]\n", + " for i in mlearn:\n", + " if i[\"jid\"] in train_ids:\n", + " # print(i)\n", + " train_energies.append(i[\"energy\"])\n", + " train_forces.append(i[\"forces\"])\n", + " train_stresses.append(i['stresses'])\n", + " atoms = Atoms.from_dict(i[\"atoms\"])\n", + " train_structures.append(atoms.pymatgen_converter())\n", + "\n", + "\n", + " labels = {\n", + " \"energies\": train_energies,\n", + " \"forces\": train_forces,\n", + " \"stresses\": train_stresses,\n", + " }\n", + "\n", + "\n", + "\n", + " element_types = get_element_list(train_structures)\n", + " converter = Structure2Graph(element_types=element_types, cutoff=5.0)\n", + " train_data = M3GNetDataset(\n", + " threebody_cutoff=4.0,\n", + " structures=train_structures,\n", + " converter=converter,\n", + " labels=labels,\n", + " )\n", + "\n", + "\n", + " test_energies=[]\n", + " test_forces=[]\n", + " test_stresses=[]\n", + " test_structures=[]\n", + " tids = []\n", + " for i in mlearn:\n", + " if i[\"jid\"] in test_ids:\n", + " # print(i)\n", + " test_energies.append(i[\"energy\"])\n", + " test_forces.append(i[\"forces\"])\n", + " test_stresses.append(i['stresses'])\n", + " atoms = Atoms.from_dict(i[\"atoms\"])\n", + " test_structures.append(atoms.pymatgen_converter())\n", + " tids.append(i['jid'])\n", + "\n", + " labels = {\n", + " \"energies\": test_energies,\n", + " \"forces\": test_forces,\n", + " \"stresses\": test_stresses,\n", + " }\n", + "\n", + "\n", + "\n", + " element_types = get_element_list(test_structures)\n", + " converter = Structure2Graph(element_types=element_types, cutoff=5.0)\n", + " test_data = M3GNetDataset(\n", + " threebody_cutoff=4.0,\n", + " structures=test_structures,\n", + " converter=converter,\n", + " labels=labels,\n", + " )\n", + "\n", + "\n", + " train_loader, val_loader, test_loader = MGLDataLoader(\n", + " train_data=train_data,\n", + " val_data=test_data,\n", + " test_data=test_data,\n", + " collate_fn=collate_fn_efs,\n", + " batch_size=2,\n", + " num_workers=1,\n", + " )\n", + " model = M3GNet(\n", + " element_types=element_types,\n", + " is_intensive=False,\n", + " )\n", + " lit_module = PotentialLightningModule(model=model)\n", + "\n", + "\n", + "\n", + " logger = CSVLogger(\"logs\", name=\"M3GNet_training\")\n", + " # Inference mode = False is required for calculating forces, stress in test mode and prediction mode\n", + " trainer = pl.Trainer(max_epochs=max_epochs, accelerator=\"cpu\", logger=logger, inference_mode=False)\n", + " trainer.fit(model=lit_module, train_dataloaders=train_loader, val_dataloaders=val_loader)\n", + " models[element]=trainer\n", + " trainer.test(dataloaders=test_loader)\n", + "\n", + " ######\n", + "\n", + " def get_matgl_pred(atoms=None,model=None):\n", + " element_types = get_element_list([atoms.pymatgen_converter()])\n", + " p2g = Structure2Graph(element_types=element_types, cutoff=5.0)\n", + " graph, lat, state = p2g.get_graph(atoms.pymatgen_converter())\n", + " ff = Potential(model=model, calc_hessian=False)\n", + " e, f, s, h = ff(graph, lat, torch.tensor(state))\n", + " return e.detach().numpy(),f.detach().numpy(),s.detach().numpy()\n", + "\n", + " df = pd.DataFrame(\n", + " json.loads(\n", + " zipfile.ZipFile(\"mlearn.json.zip\").read(\n", + " \"mlearn.json\"\n", + " )\n", + " )\n", + " )\n", + " print(df)\n", + " i_model = trainer.model.model.model\n", + " for i in glob.glob(\"/content/jarvis_leaderboard/jarvis_leaderboard/benchmarks/AI/MLFF/*energy*.zip\"):\n", + " if \"mlearn\" in i and element in i:\n", + " fname_e = (\n", + " \"AI-MLFF-energy-\"\n", + " + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + " + \"-test-mae.csv\"\n", + " )\n", + " fname_f = (\n", + " \"AI-MLFF-forces-\"\n", + " + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + " + \"-test-multimae.csv\"\n", + " )\n", + " fname_s = (\n", + " \"AI-MLFF-stresses-\"\n", + " + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + " + \"-test-multimae.csv\"\n", + " )\n", + " f_e = open(fname_e, \"w\")\n", + " f_f = open(fname_f, \"w\")\n", + " f_s = open(fname_s, \"w\")\n", + "\n", + " f_e.write(\"id,prediction\\n\")\n", + " f_f.write(\"id,prediction\\n\")\n", + " f_s.write(\"id,prediction\\n\")\n", + "\n", + " print(i)\n", + " dat = json.loads(\n", + " zipfile.ZipFile(i).read(i.split(\"/\")[-1].split(\".zip\")[0])\n", + " )\n", + " print(dat[\"test\"])\n", + " for key, val in dat[\"test\"].items():\n", + " entry = df[df[\"jid\"] == key]\n", + " atoms = Atoms.from_dict(entry.atoms.values[0])\n", + " # print(key,val,df[df['jid']==key],atoms)\n", + " # energy,forces=get_alignn_forces(atoms)\n", + " energy, forces, stress = get_matgl_pred(atoms=atoms,model=i_model)\n", + " print(key, val, energy, atoms.num_atoms)\n", + " line = key + \",\" + str(energy) + \"\\n\"\n", + " f_e.write(line)\n", + " line = (\n", + " key\n", + " + \",\"\n", + " + str(\";\".join(map(str, np.array(forces).flatten())))\n", + " + \"\\n\"\n", + " )\n", + " f_f.write(line)\n", + " line = (\n", + " key\n", + " + \",\"\n", + " + str(\";\".join(map(str, np.array(stress).flatten())))\n", + " + \"\\n\"\n", + " )\n", + " f_s.write(line)\n", + " f_e.close()\n", + " f_f.close()\n", + " f_s.close()\n", + " zname = fname_e + \".zip\"\n", + " with zipfile.ZipFile(zname, \"w\") as myzip:\n", + " myzip.write(fname_e)\n", + "\n", + " zname = fname_f + \".zip\"\n", + " with zipfile.ZipFile(zname, \"w\") as myzip:\n", + " myzip.write(fname_f)\n", + "\n", + " zname = fname_s + \".zip\"\n", + " with zipfile.ZipFile(zname, \"w\") as myzip:\n", + " myzip.write(fname_s)\n", + "\n", + "\n", + "# x=[]\n", + "# y=[]\n", + "# i_model = trainer.model.model.model\n", + "# for i,j,k in zip(test_structures,test_energies,tids):\n", + "\n", + "# e, f, s, h = get_matgl_pred(structure=i,model=i_model)\n", + "# #pen = trainer.model.model.model.predict_structure(i)\n", + "# nat = len(i)\n", + "# print(j,e)\n", + "# x.append(j/nat)\n", + "# y.append(e/nat)\n", + "# x = np.array(x)\n", + "# y = np.array(y)\n", + "# from sklearn.metrics import mean_absolute_error\n", + "# mean_absolute_error(x,y)\n", + "\n" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/", + "height": 558, + "referenced_widgets": [ + "fd589a80de1049e2a3b4bb43e6b8dbde", + "20cec4b4a2cb49b0900113221cf036ec", + "39aebc5c03ed488e98c40364e8b73eab", + "d6415f9ba18e4814ae2203cdc29ec86e", + "d10606a6a4f14fd8a2c89d239aae26b2", + "9697e8dc29134ab4857712cb97058cec", + "a62beeccdeb84f6da9ed01c712700165", + "4f415ddcdf434988b103b35e63c17149", + "b6f112db53034dc8b65d5e8d2435ed02", + "8343cfa3dc104570902818f3bce449ff", + "ac985ab639bb49cc91541ae734827592", + "b8aa389e188b4a4b82282fdd4ede20a1", + "5f12a4c32d734e45b1a55b2c53a53c2a", + "2e4d2c78609a40c59328e0375a3e3d16", + "e56df54852744f62bd61f83a5ecf6a66", + "5e29206fd10f4cc4bc62224a2be05217", + "4af34f3b4f9e4acc9021503e492f70c9", + "6b43a4bc3ca646ceb56b9dc03cb9d8cb", + "787d4f41186849b590c56fd60ff5b19f", + "875593e5a14f472dad544236b170d67b", + "b1c2a68ed0284b869df724cdec2b8b4e", + "aeab5e13b0054c4b8af5e7fd3e414b0a", + "c47dfda1d97b403eb83b309516fd7f66", + 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"9a8bd8dc47fe41f699ca13282488aebe", + "86011db6122548219ab4c2e2ac5fd01f", + "b5faf3546d43416483697d8949cf8ed1", + "f722d67b993849c08caf9d0132ef5df9", + "15a3dd5d8d994b50a3e307314824bec0", + "7528ccd46468420bb4814296305ec1f5", + "1afcf379309141b090e222b838e279ce", + "1bd5b2aac45349e0914fa3cad39422c7", + "e080863a23b049ee8ad46dfd9d14b06a", + "ebc7d47e51a84ee992bd89734b5b3b84", + "2dfbe0ba63c24987962b1824f48471e7", + "f9d841a1e4b945508ebab891e65655f5", + "b5799c4452994eba82378160d70cfcc4", + "779f63cf333246cb9780743b228e43ac", + "cb28ac57ef0e4d3aad8f0aa6ecc2ce47", + "26e4ee519cef4b1bbc1807ae279cd104", + "95d770293f25465a94022a58a1e5552f", + "2af380a174a34885a586962cbd17da1d", + "8ba2b86396c64724b7f2756535b3bcf9", + "3b535e1c3c844d34ba08f38e1ef77166", + "4cfdd04e454c40a383c6bdf96ced7bd6", + "4a76161069f24aed93b2b677bbc3523b", + "f65fe0f93421472d91451690ddad5af5", + "d7dfcb064d0641c09ad41de9140c9495", + "9ff506dc4a3c467aa0cb2172f26880c6", + "9f96912344db4a0082e48885a725af97", + "976608dbb6734fc085bc6c8553d5077d", + "7d5cd1a29f6843fbad7880d1ada9399c", + "3661a4627e2144899e72a8c97b1196f2", + "ea4ec0d7d7ae4c329ded5f274b4766d2", + "ba799a865b3540b6821cea2b14521546", + "62f5a846337e4e28bdec7e622264fa9e", + "dd37df97ac1a49a09ce142988586c464", + "fcae499a79be4ec780aead4b58978328", + "ec38e8ba277c4e7896d8786f4a1f238e", + "0ddbe7c3c6524c1688cff99f82afbfb7", + "51071f76270840d7848df9d30a2cc935", + "ad4b009617104724b79aba01362b8588", + "88864349136c466e84465d3c73b309cd" + ] + }, + "id": "P72jVmlvWsXY", + "outputId": "8b6a29b3-fbac-423d-fc55-20dd7c53e314" + }, + "execution_count": null, + "outputs": [ + { + "output_type": "stream", + "name": "stderr", + "text": [ + "DGL backend not selected or invalid. Assuming PyTorch for now.\n" + ] + }, + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Setting the default backend to \"pytorch\". You can change it in the ~/.dgl/config.json file or export the DGLBACKEND environment variable. Valid options are: pytorch, mxnet, tensorflow (all lowercase)\n" + ] + }, + { + "output_type": "stream", + "name": "stderr", + "text": [ + "100%|██████████| 214/214 [00:02<00:00, 83.15it/s]\n", + "INFO:pytorch_lightning.utilities.rank_zero:GPU available: False, used: False\n", + "INFO:pytorch_lightning.utilities.rank_zero:TPU available: False, using: 0 TPU cores\n", + "INFO:pytorch_lightning.utilities.rank_zero:IPU available: False, using: 0 IPUs\n", + "INFO:pytorch_lightning.utilities.rank_zero:HPU available: False, using: 0 HPUs\n", + "WARNING:lightning_fabric.loggers.csv_logs:Missing logger folder: logs/M3GNet_training\n", + "INFO:pytorch_lightning.callbacks.model_summary:\n", + " | Name | Type | Params\n", + "--------------------------------------------\n", + "0 | mae | MeanAbsoluteError | 0 \n", + "1 | rmse | MeanSquaredError | 0 \n", + "2 | model | Potential | 282 K \n", + "--------------------------------------------\n", + "282 K Trainable params\n", + "0 Non-trainable params\n", + "282 K Total params\n", + "1.130 Total estimated model params size (MB)\n" + ] + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Sanity Checking: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "fd589a80de1049e2a3b4bb43e6b8dbde" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Training: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "b8aa389e188b4a4b82282fdd4ede20a1" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "c47dfda1d97b403eb83b309516fd7f66" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "9303f8b9b30d43d79fdbb8aa515c5cc7" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "885c92d12c1c4c80ac8de954069d6e15" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "1afcf379309141b090e222b838e279ce" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "2af380a174a34885a586962cbd17da1d" + } + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "Validation: | | 0/? [00:00, ?it/s]" + ], + "application/vnd.jupyter.widget-view+json": { + "version_major": 2, + "version_minor": 0, + "model_id": "3661a4627e2144899e72a8c97b1196f2" + } + }, + "metadata": {} + } + ] + }, + { + "cell_type": "code", + "source": [ + "!ls" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "ylQ3LzToDVzk", + "outputId": "dac5c7be-6913-4701-a4f2-a3b04b407b4e" + }, + "execution_count": null, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "dgl_graph.bin\t jarvis_leaderboard\tlattice.pt mlearn.json.zip state_attr.pt\n", + "dgl_line_graph.bin labels.json\t\tlogs\t sample_data\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "# import numpy as np\n", + "# import torch\n", + "# from matgl.apps.pes import Potential\n", + "# import zipfile,json, glob\n", + "# import pandas as pd\n", + "# def get_matgl_pred(atoms=None,model=None):\n", + "# element_types = get_element_list([atoms.pymatgen_converter()])\n", + "# p2g = Structure2Graph(element_types=element_types, cutoff=5.0)\n", + "# graph, lat, state = p2g.get_graph(atoms.pymatgen_converter())\n", + "# ff = Potential(model=model, calc_hessian=False)\n", + "# e, f, s, h = ff(graph, lat, torch.tensor(state))\n", + "# return e.detach().numpy(),f.detach().numpy(),s.detach().numpy()\n", + "\n", + "# df = pd.DataFrame(\n", + "# json.loads(\n", + "# zipfile.ZipFile(\"mlearn.json.zip\").read(\n", + "# \"mlearn.json\"\n", + "# )\n", + "# )\n", + "# )\n", + "# print(df)\n", + "# i_model = trainer.model.model.model\n", + "# for i in glob.glob(\"/content/jarvis_leaderboard/jarvis_leaderboard/benchmarks/AI/MLFF/*energy*.zip\"):\n", + "# if \"mlearn\" in i and element in i:\n", + "# fname_e = (\n", + "# \"AI-MLFF-energy-\"\n", + "# + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + "# + \"-test-mae.csv\"\n", + "# )\n", + "# fname_f = (\n", + "# \"AI-MLFF-forces-\"\n", + "# + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + "# + \"-test-multimae.csv\"\n", + "# )\n", + "# fname_s = (\n", + "# \"AI-MLFF-stresses-\"\n", + "# + i.split(\"/\")[-1].split(\"_energy.json.zip\")[0]\n", + "# + \"-test-multimae.csv\"\n", + "# )\n", + "# f_e = open(fname_e, \"w\")\n", + "# f_f = open(fname_f, \"w\")\n", + "# f_s = open(fname_s, \"w\")\n", + "\n", + "# f_e.write(\"id,prediction\\n\")\n", + "# f_f.write(\"id,prediction\\n\")\n", + "# f_s.write(\"id,prediction\\n\")\n", + "\n", + "# print(i)\n", + "# dat = json.loads(\n", + "# zipfile.ZipFile(i).read(i.split(\"/\")[-1].split(\".zip\")[0])\n", + "# )\n", + "# print(dat[\"test\"])\n", + "# for key, val in dat[\"test\"].items():\n", + "# entry = df[df[\"jid\"] == key]\n", + "# atoms = Atoms.from_dict(entry.atoms.values[0])\n", + "# # print(key,val,df[df['jid']==key],atoms)\n", + "# # energy,forces=get_alignn_forces(atoms)\n", + "# energy, forces, stress = get_matgl_pred(atoms=atoms,model=i_model)\n", + "# print(key, val, energy, atoms.num_atoms)\n", + "# line = key + \",\" + str(energy) + \"\\n\"\n", + "# f_e.write(line)\n", + "# line = (\n", + "# key\n", + "# + \",\"\n", + "# + str(\";\".join(map(str, np.array(forces).flatten())))\n", + "# + \"\\n\"\n", + "# )\n", + "# f_f.write(line)\n", + "# line = (\n", + "# key\n", + "# + \",\"\n", + "# + str(\";\".join(map(str, np.array(stress).flatten())))\n", + "# + \"\\n\"\n", + "# )\n", + "# f_s.write(line)\n", + "# f_e.close()\n", + "# f_f.close()\n", + "# f_s.close()\n", + "# zname = fname_e + \".zip\"\n", + "# with zipfile.ZipFile(zname, \"w\") as myzip:\n", + "# myzip.write(fname_e)\n", + "\n", + "# zname = fname_f + \".zip\"\n", + "# with zipfile.ZipFile(zname, \"w\") as myzip:\n", + "# myzip.write(fname_f)\n", + "\n", + "# zname = fname_s + \".zip\"\n", + "# with zipfile.ZipFile(zname, \"w\") as myzip:\n", + "# myzip.write(fname_s)\n", + "\n", + "\n", + "# # x=[]\n", + "# # y=[]\n", + "# # i_model = trainer.model.model.model\n", + "# # for i,j,k in zip(test_structures,test_energies,tids):\n", + "\n", + "# # e, f, s, h = get_matgl_pred(structure=i,model=i_model)\n", + "# # #pen = trainer.model.model.model.predict_structure(i)\n", + "# # nat = len(i)\n", + "# # print(j,e)\n", + "# # x.append(j/nat)\n", + "# # y.append(e/nat)\n", + "# # x = np.array(x)\n", + "# # y = np.array(y)\n", + "# # from sklearn.metrics import mean_absolute_error\n", + "# # mean_absolute_error(x,y)" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "rAw0eZD6yypo", + "outputId": "ad31980b-b82a-4341-d1b7-98cc7b8cc804" + }, + "execution_count": null, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + " jid atoms energy \\\n", + "0 Ni-1 {'lattice_mat': [[10.524109, 0.0, 0.0], [0.0, ... -604.262250 \n", + "1 Ni-2 {'lattice_mat': [[10.524109, 0.0, 0.0], [0.0, ... -603.933146 \n", + "2 Ni-3 {'lattice_mat': [[10.524109, 0.0, 0.0], [0.0, ... -603.735818 \n", + "3 Ni-4 {'lattice_mat': [[10.524109, 0.0, 0.0], [0.0, ... -604.967429 \n", + "4 Ni-5 {'lattice_mat': [[10.524109, 0.0, 0.0], [0.0, ... -602.935586 \n", + "... ... ... ... \n", + "1561 Li-266 {'lattice_mat': [[4.8442, 0.0, 0.0], [2.4221, ... -21.410502 \n", + "1562 Li-267 {'lattice_mat': [[3.429887, 0.0, 0.0], [-1.714... -17.848979 \n", + "1563 Li-268 {'lattice_mat': [[3.426817, 0.0, 0.0], [0.0, 3... -3.797287 \n", + "1564 Li-269 {'lattice_mat': [[3.426817, 0.0, 0.0], [0.0, 3... -3.797589 \n", + "1565 Li-270 {'lattice_mat': [[3.426817, 0.0, 0.0], [0.0, 3... -3.797713 \n", + "\n", + " forces \\\n", + "0 [[-0.1928178, -1.87931786, -0.66374007], [-0.0... \n", + "1 [[-0.71128299, -1.10528691, -2.20081632], [0.9... \n", + "2 [[-1.04325671, 0.32574515, 0.30692968], [-0.75... \n", + "3 [[-1.136544, 1.56868294, -1.09210495], [-1.274... \n", + "4 [[3.11483946, -0.55002862, 0.11103391], [1.460... \n", + "... ... \n", + "1561 [[-0.0, -0.0, -0.00808912], [-0.0, -0.0, -0.01... \n", + "1562 [[0.0, 0.00387929, 0.00568886], [0.0, 0.002831... \n", + "1563 [[-0.0, 0.0, 0.0], [0.0, -0.0, -0.0]] \n", + "1564 [[0.0, -0.0, -0.0], [-0.0, 0.0, 0.0]] \n", + "1565 [[0.0, 0.0, 0.0], [0.0, -0.0, -0.0]] \n", + "\n", + " stresses \n", + "0 [41.40636025, 41.1876322, 51.06529127, 1.04252... \n", + "1 [44.88288149, 44.70823804, 44.73856806, 1.6211... \n", + "2 [52.07802628, 45.27925996, 47.31874643, -4.461... \n", + "3 [38.03742565, 44.72767184, 39.73179484, -5.093... \n", + "4 [47.1482229, 51.19066271, 46.54196562, 4.22313... \n", + "... ... \n", + "1561 [3.17420482, 3.62499364, 2.54337296, -0.926102... \n", + "1562 [2.38724801, 3.61190439, 2.1257323, 0.83494626... \n", + "1563 [3.65117155, 4.28869211, 3.70795776, -0.817898... \n", + "1564 [2.79230607, 2.46389956, 3.81491553, 1.9486931... \n", + "1565 [2.74849324, 3.62957339, 3.05891903, -2.404687... \n", + "\n", + "[1566 rows x 5 columns]\n", + "/content/jarvis_leaderboard/jarvis_leaderboard/benchmarks/AI/MLFF/mlearn_Si_energy.json.zip\n", + "{'Si-215': -297.62773938, 'Si-216': -295.77170067, 'Si-217': -291.28958206, 'Si-218': -296.24088456, 'Si-219': -294.41361742, 'Si-220': -334.75283939, 'Si-221': -334.69215136, 'Si-222': -184.71808052, 'Si-223': -121.41180043, 'Si-224': -338.93899696, 'Si-225': -338.83557056, 'Si-226': -335.68901422, 'Si-227': -333.7064957, 'Si-228': -344.85564046, 'Si-229': -344.81108268, 'Si-230': -298.83222646, 'Si-231': -298.96501782, 'Si-232': -295.20943762, 'Si-233': -291.86293882, 'Si-234': -344.74080048, 'Si-235': -344.74080047, 'Si-236': -344.74080046, 'Si-237': -341.22165747, 'Si-238': -341.22165734, 'Si-239': -341.22165747}\n", + "Si-215 -297.62773938 -301.09518 63\n", + "Si-216 -295.77170067 -298.85324 63\n", + "Si-217 -291.28958206 -296.5027 63\n", + "Si-218 -296.24088456 -298.90515 63\n", + "Si-219 -294.41361742 -299.79205 63\n", + "Si-220 -334.75283939 -336.29117 63\n", + "Si-221 -334.69215136 -336.13672 63\n", + "Si-222 -184.71808052 -185.65457 36\n", + "Si-223 -121.41180043 -121.46735 24\n", + "Si-224 -338.93899696 -339.66678 64\n", + "Si-225 -338.83557056 -339.5712 64\n", + "Si-226 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b/jarvis-tools-notebooks/QMCPACK_Basic_Example.ipynb @@ -3,9 +3,9 @@ "nbformat_minor": 0, "metadata": { "colab": { - "name": "JARVIS_QuantumEspressoColab_Basic_Example.ipynb", + "name": "JARVIS_QMCPack_Basic_Example.ipynb", "provenance": [], - "authorship_tag": "ABX9TyPNdyUlLEOu8lXfApyvDf+c", + "authorship_tag": "ABX9TyPI6xRWJCBJIwjxqg23zdSE", "include_colab_link": true }, "kernelspec": { @@ -30,7 +30,7 @@ { "cell_type": "markdown", "source": [ - "# Run Quantum espresso calculations with JARVIS-Tools" + "# Run Quantum espresso+QMCPACK calculations with JARVIS-Tools" ], "metadata": { "id": "JIugyjg85Eep" @@ -38,120 +38,50 @@ }, { "cell_type": "code", - "execution_count": null, + "execution_count": 1, "metadata": { "colab": { "base_uri": "https://localhost:8080/" }, "id": "9CNO-RGBxCqi", - "outputId": "2eb9a1a4-e9bb-48c8-8072-db27e66be519" + "outputId": "045273a2-2bd3-4e23-c23e-5a8f250e6d9d" }, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ - "Collecting 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-D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS='-lfftw3' ./configure --enable-openmp\n", + "\n", + "!!DFLAGS='-D__FFTW3 ' FFT_LIBS='-lfftw3' ./configure\n", "! make pw" ], "metadata": { @@ -159,39 +89,23 @@ "base_uri": "https://localhost:8080/" }, "id": "wnTJPQJyxE0r", - "outputId": "f342c3eb-e268-4d7f-93ec-eee512b5a862" + "outputId": "c799c17e-e1f5-4711-d305-1a5a10b20b50" }, - "execution_count": 1, + "execution_count": 2, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ - "\r0% [Working]\r \rGet:1 https://cloud.r-project.org/bin/linux/ubuntu jammy-cran40/ InRelease [3,626 B]\n", - "\r0% [Connecting to archive.ubuntu.com] [Waiting for headers] [1 InRelease 0 B/3,\r0% [Connecting to archive.ubuntu.com] [Waiting for headers] [Connecting to ppa.\r \rGet:2 http://security.ubuntu.com/ubuntu jammy-security InRelease [110 kB]\n", - "Hit:3 https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2204/x86_64 InRelease\n", - "Hit:4 http://archive.ubuntu.com/ubuntu jammy InRelease\n", - "Get:5 http://archive.ubuntu.com/ubuntu jammy-updates InRelease [119 kB]\n", - "Get:6 http://archive.ubuntu.com/ubuntu jammy-backports InRelease [109 kB]\n", - "Hit:7 https://ppa.launchpadcontent.net/c2d4u.team/c2d4u4.0+/ubuntu jammy InRelease\n", - "Hit:8 https://ppa.launchpadcontent.net/deadsnakes/ppa/ubuntu jammy InRelease\n", - "Get:9 http://security.ubuntu.com/ubuntu jammy-security/universe amd64 Packages [1,004 kB]\n", - "Get:10 http://archive.ubuntu.com/ubuntu jammy-updates/main amd64 Packages [1,347 kB]\n", - "Get:11 http://security.ubuntu.com/ubuntu jammy-security/main amd64 Packages [1,081 kB]\n", - "Hit:12 https://ppa.launchpadcontent.net/graphics-drivers/ppa/ubuntu jammy InRelease\n", - "Get:13 http://archive.ubuntu.com/ubuntu jammy-updates/universe amd64 Packages [1,269 kB]\n", - "Hit:14 https://ppa.launchpadcontent.net/ubuntugis/ppa/ubuntu jammy InRelease\n", - "Fetched 5,043 kB in 2s (2,503 kB/s)\n", - "Reading package lists... Done\n", "Reading package lists... Done\n", "Building dependency tree... Done\n", "Reading state information... Done\n", "The following additional packages will be installed:\n", " libfftw3-bin libfftw3-double3 libfftw3-long3 libfftw3-quad3 libfftw3-single3\n", "The following NEW packages will be installed:\n", - " libfftw3-3 libfftw3-bin libfftw3-dev libfftw3-doc libfftw3-double3\n", - " libfftw3-long3 libfftw3-quad3 libfftw3-single3\n", - "0 upgraded, 8 newly installed, 0 to remove and 25 not upgraded.\n", + " libfftw3-3 libfftw3-bin libfftw3-dev libfftw3-doc libfftw3-double3 libfftw3-long3 libfftw3-quad3\n", + " libfftw3-single3\n", + "0 upgraded, 8 newly installed, 0 to remove and 18 not upgraded.\n", "Need to get 4,918 kB of archives.\n", "After this operation, 26.2 MB of additional disk space will be used.\n", "Get:1 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-double3 amd64 3.3.8-2ubuntu8 [770 kB]\n", @@ -202,7 +116,7 @@ "Get:6 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-bin amd64 3.3.8-2ubuntu8 [35.5 kB]\n", "Get:7 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-dev amd64 3.3.8-2ubuntu8 [2,101 kB]\n", "Get:8 http://archive.ubuntu.com/ubuntu jammy/main amd64 libfftw3-doc all 3.3.8-2ubuntu8 [262 kB]\n", - "Fetched 4,918 kB in 0s (11.7 MB/s)\n", + "Fetched 4,918 kB in 1s (3,447 kB/s)\n", "Selecting previously unselected package libfftw3-double3:amd64.\n", "(Reading database ... 120875 files and directories currently installed.)\n", "Preparing to unpack .../0-libfftw3-double3_3.3.8-2ubuntu8_amd64.deb ...\n", @@ -238,384 +152,70 @@ "Setting up libfftw3-dev:amd64 (3.3.8-2ubuntu8) ...\n", "Processing triggers for man-db (2.10.2-1) ...\n", "Processing triggers for libc-bin (2.35-0ubuntu3.1) ...\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n", - "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n", - "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc.so.2 is not a symbolic link\n", - "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc_proxy.so.2 is not a symbolic link\n", - "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n", - "\n", "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_0.so.3 is not a symbolic link\n", "\n", - "/content/q-e\n", - "directory QEHeat/src : ok\n", - "directory ACFDT/src : not present in /content/q-e/install\n", - "directory KCW/PP : ok\n", - "all dependencies updated successfully\n", - "checking build system type... x86_64-pc-linux-gnu\n", - "checking ARCH... x86_64\n", - "checking setting AR... ... ar\n", - "checking setting ARFLAGS... ... ruv\n", - "checking for gfortran... gfortran\n", - "checking whether the Fortran compiler works... yes\n", - "checking for Fortran compiler default output file name... a.out\n", - "checking for suffix of executables... \n", - "checking whether we are cross compiling... no\n", - "checking for suffix of object files... o\n", - "checking whether the compiler supports GNU Fortran... yes\n", - "checking whether gfortran accepts -g... yes\n", - "checking for Fortran flag to compile .f90 files... none\n", - "checking for mpiifort... no\n", - "checking for mpif90... mpif90\n", - "checking whether the compiler supports GNU Fortran... yes\n", - "checking whether mpif90 accepts -g... yes\n", - "checking version of mpif90... gfortran 11.4\n", - "setting F90... gfortran\n", - "setting MPIF90... mpif90\n", - "checking for cc... cc\n", - "checking whether the compiler supports GNU C... yes\n", - "checking whether cc accepts -g... yes\n", - "checking for cc option to enable C11 features... none needed\n", - "setting CC... cc\n", - "setting CFLAGS... -O3\n", - "using F90... gfortran\n", - "setting FFLAGS... -O3 -g -fallow-argument-mismatch -fopenmp\n", - "setting F90FLAGS... $(FFLAGS) -cpp -fopenmp\n", - "setting FFLAGS_NOOPT... -O0 -g\n", - "setting CPP... cpp\n", - "setting CPPFLAGS... -P -traditional -Uvector\n", - "setting LD... mpif90\n", - "setting LDFLAGS... -g -pthread -fopenmp\n", - "checking whether make sets $(MAKE)... yes\n", - "checking whether Fortran files must be preprocessed... no\n", - "checking for library containing dgemm... -lmkl_gf_lp64\n", - "setting BLAS_LIBS... -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core\n", - "checking FFT... using FFT_LIBS with no testing ... \n", - "BEWARE: FFT not explicitly selected, verify your DFLAGS= line\n", - "-lfftw3\n", - "checking MASS... \n", - "checking for library containing mpi_init... none required\n", - "checking for library containing pdgemr2d... no\n", - "checking for library containing pdgemr2d... no\n", - "checking for library containing pdgemr2d... no\n", - "checking for library containing pdgemr2d... no\n", - "checking for library containing pdgemr2d... no\n", - "checking for library containing pdgemr2d... no\n", - "checking ELPA... \n", - "checking for Environ... not used\n", - "checking if legacy plugins are enabled ... no\n", - "checking for ranlib... ranlib\n", - "checking for wget... wget -O\n", - "setting WGET... wget -O\n", - "checking for git... git\n", - "Source files are cloned from a git repository.\n", - "On git branch develop\n", - "On git commit hash e3968f1e75e8661110548601b5381f9e496e6930\n", - "Submodule 'external/d3q' (https://github.com/anharmonic/d3q.git) registered for path 'external/d3q'\n", - "Submodule 'external/devxlib' (https://gitlab.com/max-centre/components/devicexlib.git) registered for path 'external/devxlib'\n", - "Submodule 'external/fox' (https://github.com/pietrodelugas/fox.git) registered for path 'external/fox'\n", - "Submodule 'external/lapack' (https://github.com/Reference-LAPACK/lapack.git) registered for path 'external/lapack'\n", - "Submodule 'external/mbd' (https://github.com/libmbd/libmbd.git) registered for path 'external/mbd'\n", - "Submodule 'external/pw2qmcpack' (https://github.com/QMCPACK/pw2qmcpack.git) registered for path 'external/pw2qmcpack'\n", - "Submodule 'external/qe-gipaw' (https://github.com/dceresoli/qe-gipaw) registered for path 'external/qe-gipaw'\n", - "Submodule 'external/wannier90' (https://github.com/wannier-developers/wannier90.git) registered for path 'external/wannier90'\n", - "setting DFLAGS... -D__MPI\n", - "setting IFLAGS... -I. -I$(TOPDIR)/include\n", - "configure: creating ./config.status\n", - "config.status: creating install/make_lapack.inc\n", - "config.status: creating include/configure.h\n", - "config.status: creating make.inc\n", - "config.status: creating configure.msg\n", - "config.status: creating install/make_wannier90.inc\n", - "config.status: creating include/qe_cdefs.h\n", - "--------------------------------------------------------------------\n", - "ESPRESSO can take advantage of several optimized numerical libraries\n", - "(essl, fftw, mkl...). This configure script attempts to find them,\n", - "but may fail if they have been installed in non-standard locations.\n", - "If a required library is not found, the local copy will be compiled.\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc.so.2 is not a symbolic link\n", "\n", - "The following libraries have been found:\n", - " BLAS_LIBS= -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core\n", - " LAPACK_LIBS=\n", - " FFT_LIBS=-lfftw3\n", - " \n", - " \n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n", "\n", - "Please check if this is what you expect.\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc_proxy.so.2 is not a symbolic link\n", "\n", - "If any libraries are missing, you may specify a list of directories\n", - "to search and retry, as follows:\n", - " ./configure LIBDIRS=\"list of directories, separated by spaces\"\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n", "\n", - "Parallel environment detected successfully.\\\n", - "Configured for compilation of parallel executables.\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n", "\n", - "For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).\n", - "--------------------------------------------------------------------\n", - "configure: success\n", "test -d bin || mkdir bin\n", "( cd UtilXlib ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/UtilXlib'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c parallel_include.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c parallel_include.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c util_param.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c util_param.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c clib_wrappers.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c clib_wrappers.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c nvtx_wrapper.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c nvtx_wrapper.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c clocks_handler.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c clocks_handler.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c cptimer.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c copy.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c c_mkdir.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c device_helper.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c cptimer.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c copy.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c c_mkdir.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c device_helper.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "\u001b[01m\u001b[Kmp.f90:2783:19:\u001b[m\u001b[K\n", - "\n", - " 2783 | CALL MPI_Irecv( recvbuf, size(recvbuf), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2827 | CALL MPI_Irecv( recvbuf, size(recvbuf), MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:2788:19:\u001b[m\u001b[K\n", - "\n", - " 2788 | CALL MPI_Isend( sendbuf, size(sendbuf), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2832 | CALL MPI_Isend( sendbuf, size(sendbuf), MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:2579:30:\u001b[m\u001b[K\n", - "\n", - " 2579 | CALL MPI_Sendrecv_replace( buf, SIZE(buf), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2613 | CALL MPI_Sendrecv_replace( buf, SIZE(buf), MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:2401:22:\u001b[m\u001b[K\n", - "\n", - " 2401 | CALL MPI_ALLTOALL( sndbuf, nsiz, MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2437 | CALL MPI_ALLTOALL( sndbuf, nsiz, MPI_INTEGER, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kmp.f90:2322:29:\u001b[m\u001b[K\n", - "\n", - " 2322 | alldata, recvcount, displs, my_element_type, gid, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2346 | alldata, recvcount, displs, my_element_type, gid, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kmp.f90:2293:29:\u001b[m\u001b[K\n", - "\n", - " 2290 | CALL MPI_GATHERV( MPI_IN_PLACE, 0, MPI_DATATYPE_NULL, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 2293 | CALL MPI_GATHERV( alldata(1,displs(myid+1)+1), recvcount(myid+1), my_column_type, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kmp.f90:2252:26:\u001b[m\u001b[K\n", - "\n", - " 2252 | CALL MPI_GATHERV( mydata, nrecv( myid + 1 ), MPI_INTEGER, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2290 | CALL MPI_GATHERV( MPI_IN_PLACE, 0, MPI_DATATYPE_NULL, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-2)\n", - "\u001b[01m\u001b[Kmp.f90:2155:26:\u001b[m\u001b[K\n", - "\n", - " 2155 | CALL MPI_GATHERV( mydata, recvcount( myid + 1 ), MPI_INTEGER, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 2290 | CALL MPI_GATHERV( MPI_IN_PLACE, 0, MPI_DATATYPE_NULL, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kmp.f90:1974:40:\u001b[m\u001b[K\n", - "\n", - " 1974 | CALL parallel_min_real( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1986 | CALL parallel_min_real( msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1952:43:\u001b[m\u001b[K\n", - "\n", - " 1952 | CALL parallel_min_integer( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1963 | CALL parallel_min_integer( msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1929:40:\u001b[m\u001b[K\n", - "\n", - " 1929 | CALL parallel_max_real( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1941 | CALL parallel_max_real( msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1900:43:\u001b[m\u001b[K\n", - "\n", - " 1900 | CALL parallel_max_integer( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1916 | CALL parallel_max_integer( msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1870:39:\u001b[m\u001b[K\n", - "\n", - " 1870 | CALL reduce_base_real( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1886 | CALL reduce_base_real( 2 * msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:1732:43:\u001b[m\u001b[K\n", - "\n", - " 1732 | CALL reduce_base_real( 2 * msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1886 | CALL reduce_base_real( 2 * msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1680:42:\u001b[m\u001b[K\n", - "\n", - " 1680 | CALL reduce_base_real_to( msglen, msg, res, group, root )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1793 | CALL reduce_base_real_to( 2 * msglen, msg, res, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:1438:42:\u001b[m\u001b[K\n", - "\n", - " 1438 | CALL reduce_base_integer( msglen, msg, gid, -1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1528 | CALL reduce_base_integer( msglen, msg, gid, -1 )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:1342:28:\u001b[m\u001b[K\n", - "\n", - " 1342 | CALL MPI_SEND( msg_sour, SIZE(msg_sour), MPI_DOUBLE_PRECISION, dest, ip, group, ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1389 | CALL MPI_SEND( msg_sour, SIZE(msg_sour), MPI_DOUBLE_COMPLEX, dest, ip, group, ierr)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:1346:28:\u001b[m\u001b[K\n", - "\n", - " 1346 | CALL MPI_RECV( msg_dest, SIZE(msg_dest), MPI_DOUBLE_PRECISION, sour, ip, group, istatus, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1393 | CALL MPI_RECV( msg_dest, SIZE(msg_dest), MPI_DOUBLE_COMPLEX, sour, ip, group, istatus, IERR )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:726:28:\u001b[m\u001b[K\n", - "\n", - " 726 | CALL bcast_logical( msg, msglen, source, gid )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 758 | CALL bcast_logical( msg, msglen, source, gid )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:634:25:\u001b[m\u001b[K\n", - "\n", - " 634 | CALL bcast_real( msg, 2 * msglen, source, gid )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 711 | CALL bcast_real( msg, 2 * msglen, source, gid )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:620:25:\u001b[m\u001b[K\n", - "\n", - " 620 | CALL bcast_real( msg, msglen, source, gid )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 711 | CALL bcast_real( msg, 2 * msglen, source, gid )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kmp.f90:443:28:\u001b[m\u001b[K\n", - "\n", - " 443 | CALL bcast_integer( msg, msglen, source, group )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 817 | CALL bcast_integer( imsg, msglen, source, group )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp.f90:191:24:\u001b[m\u001b[K\n", - "\n", - " 191 | CALL MPI_GATHER(mydata, 1, MPI_INTEGER, alldata, 1, MPI_INTEGER, root, group, IERR)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 215 | CALL MPI_GATHER(mydata, msglen, MPI_INTEGER, alldata, msglen, MPI_INTEGER, root, group, IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c divide.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c divide.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c data_buffer.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c data_buffer.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c eval_infix.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c error_handler.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c eval_infix.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c error_handler.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_bands_util.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_bands_util.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c export_gstart_2_solvers.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c export_gstart_2_solvers.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c find_free_unit.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c find_free_unit.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c fletcher32_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c fletcher32_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c fletcher32.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c md5.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c md5_from_file.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c memstat.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c memusage.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mem_counter.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c fletcher32.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c md5.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c md5_from_file.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c memstat.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c memusage.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mem_counter.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_base.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "\u001b[01m\u001b[Kmp_base.f90:142:20:\u001b[m\u001b[K\n", - "\n", - " 90 | CALL MPI_BCAST( array, n, MPI_DOUBLE_PRECISION, root, gid, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 142 | CALL MPI_BCAST(array, n, MPI_INTEGER, root, gid, ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "\u001b[01m\u001b[Kmp_base.f90:601:22:\u001b[m\u001b[K\n", - "\n", - " 385 | CALL MPI_REDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_DOUBLE_PRECISION, MPI_SUM, root, comm, info )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 601 | CALL MPI_REDUCE(ps(1 + (n - 1) * maxb), buff, maxb, MPI_INTEGER, MPI_SUM, root, comm, info)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "\u001b[01m\u001b[Kmp_base.f90:604:25:\u001b[m\u001b[K\n", - "\n", - " 388 | CALL MPI_ALLREDUCE( ps(1+(n-1)*maxb), buff, maxb, MPI_DOUBLE_PRECISION, MPI_SUM, comm, info )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 604 | CALL MPI_ALLREDUCE(ps(1 + (n - 1) * maxb), buff, maxb, MPI_INTEGER, MPI_SUM, comm, info)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_base_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c mp_base_gpu.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c print_mem.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c print_mem.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c ptrace.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c set_mpi_comm_4_solvers.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c ptrace.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c set_mpi_comm_4_solvers.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c thread_util.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I. -c thread_util.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", "ar ruv libutil.a clib_wrappers.o clocks_handler.o cptimer.o copy.o c_mkdir.o device_helper.o divide.o data_buffer.o eval_infix.o error_handler.o export_gstart_2_solvers.o find_free_unit.o fletcher32_mod.o fletcher32.o md5.o md5_from_file.o memstat.o memusage.o mem_counter.o mp.o mp_base.o mp_base_gpu.o mp_bands_util.o parallel_include.o print_mem.o ptrace.o set_mpi_comm_4_solvers.o util_param.o thread_util.o nvtx_wrapper.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", @@ -661,7 +261,7 @@ "remote: Counting objects: 100% (116/116), done.\u001b[K\n", "remote: Compressing objects: 100% (67/67), done.\u001b[K\n", "remote: Total 76 (delta 41), reused 26 (delta 8), pack-reused 0\u001b[K\n", - "Unpacking objects: 100% (76/76), 88.62 KiB | 1.77 MiB/s, done.\n", + "Unpacking objects: 100% (76/76), 88.62 KiB | 1.70 MiB/s, done.\n", "From https://gitlab.com/max-centre/components/devicexlib\n", " * branch a6b89ef77b1ceda48e967921f1f5488d2df9226d -> FETCH_HEAD\n", "Submodule path 'external/devxlib': checked out 'a6b89ef77b1ceda48e967921f1f5488d2df9226d'\n", @@ -671,22 +271,22 @@ "make all; \\\n", "touch /content/q-e//install/libcuda_devxlib # do not download and configure again\n", "make[2]: Entering directory '/content/q-e/external/devxlib/src'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_auxfunc_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_auxfunc_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_fbuff.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_fbuff.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_fbuff_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_fbuff_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_memcpy_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_memcpy_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c deviceXlib_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c deviceXlib_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_memcpy.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_memcpy.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_auxfunc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c device_auxfunc.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e/external/devxlib//include -c timer.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c timer_mod.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e/external/devxlib//include -c timer.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e/external/devxlib//external/devxlib/src -I. -I/content/q-e/external/devxlib//include -c timer_mod.f90\n", "\u001b[01m\u001b[Kf951:\u001b[m\u001b[K \u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Nonexistent include directory ‘\u001b[01m\u001b[K/content/q-e/external/devxlib//external/devxlib/src\u001b[m\u001b[K’ [\u001b[01;35m\u001b[K\u001b]8;;https://gcc.gnu.org/onlinedocs/gcc/Warning-Options.html#index-Wmissing-include-dirs\u0007-Wmissing-include-dirs\u001b]8;;\u0007\u001b[m\u001b[K]\n", "ar ruv libdevXlib.a deviceXlib_mod.o device_memcpy.o device_memcpy_mod.o device_auxfunc.o device_auxfunc_mod.o device_fbuff.o device_fbuff_mod.o timer.o timer_mod.o\n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", @@ -705,161 +305,33 @@ "make[1]: Leaving directory '/content/q-e/install'\n", "( cd LAXlib ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/LAXlib'\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib.h -o laxlib.fh\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib_hi.h -o laxlib_hi.fh\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib_kinds.h -o laxlib_kinds.fh\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib_low.h -o laxlib_low.fh\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib_mid.h -o laxlib_mid.fh\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include laxlib_param.h -o laxlib_param.fh\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_types.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_param.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_error.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c dspev_drv.f90\n", - "\u001b[01m\u001b[Kdspev_drv.f90:187:33:\u001b[m\u001b[K\n", - "\n", - " 142 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, scalef, 1, MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "......\n", - " 187 | CALL MPI_ALLREDUCE( vtmp, u, L+2, MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kdspev_drv.f90:252:27:\u001b[m\u001b[K\n", - "\n", - " 252 | CALL MPI_BCAST( g, 1, MPI_DOUBLE_PRECISION, ri( L ), comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 489 | CALL MPI_BCAST( cv, 2*(m-l), MPI_DOUBLE_PRECISION, 0, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mp_diag.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_helper.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c zhpev_drv.f90\n", - "\u001b[01m\u001b[Kzhpev_drv.f90:1035:22:\u001b[m\u001b[K\n", - "\n", - " 975 | CALL MPI_BCAST( dvar, 6, MPI_DOUBLE_PRECISION, 0, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 1035 | CALL MPI_BCAST( m, 1, MPI_INTEGER, 0, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "\u001b[01m\u001b[Kzhpev_drv.f90:227:50:\u001b[m\u001b[K\n", - "\n", - " 227 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, xnorm, 1, MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 694 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, work, 2*(n - 1 - i), MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kzhpev_drv.f90:330:35:\u001b[m\u001b[K\n", - "\n", - " 330 | CALL MPI_ALLREDUCE( ctmpv( i + 1 ), apki( i + 1 ), 2*(n - i), MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 694 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, work, 2*(n - 1 - i), MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kzhpev_drv.f90:392:49:\u001b[m\u001b[K\n", - "\n", - " 392 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, alpha, 2, MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 694 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, work, 2*(n - 1 - i), MPI_DOUBLE_PRECISION, MPI_SUM, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c cdiaghg.f90\n", - "\u001b[01m\u001b[Kcdiaghg.f90:196:18:\u001b[m\u001b[K\n", - "\n", - " 193 | CALL MPI_BCAST( e, SIZE(e), MPI_DOUBLE_PRECISION, root_bgrp, intra_bgrp_comm, info )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 196 | CALL MPI_BCAST( v, SIZE(v), MPI_DOUBLE_COMPLEX, root_bgrp, intra_bgrp_comm, info )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c rdiaghg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c ptoolkit.f90\n", - "\u001b[01m\u001b[Kptoolkit.f90:193:31:\u001b[m\u001b[K\n", - "\n", - " 193 | CALL mpi_isend( buf, ib, MPI_DOUBLE_PRECISION, ipr-1, ipr, col_comm, sreq, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 581 | CALL mpi_isend( buf, ib, MPI_DOUBLE_COMPLEX, ipr-1, ipr, col_comm, sreq, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:220:33:\u001b[m\u001b[K\n", - "\n", - " 220 | CALL mpi_recv( buf, nrsnd(ipr_old), MPI_DOUBLE_PRECISION, ipr_old-1, ipr, col_comm, istatus, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 608 | CALL mpi_recv( buf, nrsnd(ipr_old), MPI_DOUBLE_COMPLEX, ipr_old-1, ipr, col_comm, istatus, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:1081:22:\u001b[m\u001b[K\n", - "\n", - " 981 | CALL mpi_gather( a, nx*nx, mpi_double_precision, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 1081 | CALL mpi_gather( a, nx*nx, mpi_double_complex, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:1106:18:\u001b[m\u001b[K\n", - "\n", - " 1006 | CALL mpi_bcast( ar, ldar * n, mpi_double_precision, 0, comm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 1106 | CALL mpi_bcast( ar, ldar * n, mpi_double_complex, 0, comm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:3093:32:\u001b[m\u001b[K\n", - "\n", - " 2386 | CALL MPI_SENDRECV_REPLACE(blk, nb*nb, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 3093 | CALL MPI_SENDRECV_REPLACE(blk, nb*nb, MPI_REAL, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(4)/REAL(8)).\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib.h -o laxlib.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib_hi.h -o laxlib_hi.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib_kinds.h -o laxlib_kinds.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib_low.h -o laxlib_low.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib_mid.h -o laxlib_mid.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include laxlib_param.h -o laxlib_param.fh\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_types.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_param.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_error.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c dspev_drv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mp_diag.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c la_helper.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c zhpev_drv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c cdiaghg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c rdiaghg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c ptoolkit.f90\n", "\u001b[01m\u001b[Kptoolkit.f90:3197:43:\u001b[m\u001b[K\n", "\n", - " 1945 | CALL zgemm(TRANSA, TRANSB, M, N, K, alpha, A, lda, B, ldb, beta, C, ldc)\n", + " 2050 | CALL zgemm(TRANSA, TRANSB, m, N, k, alpha, A, lda, B, ldb, beta, C, ldc)\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", "......\n", " 3197 | CALL zgemm( TRANSA, TRANSB, n, n, n, alpha, a, lda, b, ldb, beta, c, ldc)\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:5124:29:\u001b[m\u001b[K\n", - "\n", - " 4885 | CALL MPI_REDUCE( ssnd, sll, ldx*ldx, MPI_DOUBLE_COMPLEX, MPI_SUM, jb-1, rcomm, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 5124 | CALL MPI_REDUCE( ssnd, sll, ldx*ldx, MPI_DOUBLE_PRECISION, MPI_SUM, jb-1, rcomm, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:5473:26:\u001b[m\u001b[K\n", - "\n", - " 3985 | CALL MPI_SENDRECV(a, ldx*nx, MPI_DOUBLE_PRECISION, idest, np+np+1, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "......\n", - " 5473 | CALL MPI_Sendrecv( c, ldx*ldx, MPI_DOUBLE_COMPLEX, send, 0, buf_recv, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:5734:24:\u001b[m\u001b[K\n", - "\n", - " 5361 | CALL MPI_Send(sll, ldx*ldx, MPI_DOUBLE_COMPLEX, idref, 0, comm, ierr)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 5734 | CALL MPI_Send(sll, ldx*ldx, MPI_DOUBLE_PRECISION, idref, 0, comm, ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kptoolkit.f90:5750:26:\u001b[m\u001b[K\n", - "\n", - " 5377 | CALL MPI_Irecv( B, ldx*ldx, MPI_DOUBLE_COMPLEX, i, 0, comm, req(1), ierr)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 5750 | CALL MPI_Irecv( B, ldx*ldx, MPI_DOUBLE_PRECISION, i, 0, comm, req(1), ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c transto.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c distools.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c transto.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c distools.f90\n", "ar ruv libqela.a la_types.o la_error.o la_module.o la_helper.o cdiaghg.o rdiaghg.o dspev_drv.o ptoolkit.o transto.o distools.o zhpev_drv.o mp_diag.o la_param.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libqela.a\n", @@ -882,94 +354,39 @@ "make[1]: Entering directory '/content/q-e/FFTXlib'\n", "( cd src ; make all || exit 1 )\n", "make[2]: Entering directory '/content/q-e/FFTXlib/src'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_param.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_support.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c stick_base.f90\n", - "\u001b[01m\u001b[Kstick_base.f90:254:42:\u001b[m\u001b[K\n", - "\n", - " 253 | CALL MPI_ALLREDUCE(MPI_IN_PLACE, st, size(st), MPI_INTEGER, MPI_SUM, comm, ierr)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - " 254 | CALL MPI_ALLREDUCE(MPI_IN_PLACE, ngm, 1, MPI_INTEGER, MPI_SUM, comm, ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_types.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c scatter_mod.f90\n", - "\u001b[01m\u001b[Kscatter_mod.f90:428:23:\u001b[m\u001b[K\n", - "\n", - " 413 | CALL MPI_ALLGATHERV( f_in(offset_in), recvcount(dfftp%mype2), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 428 | CALL MPI_ALLGATHERV( f_aux, recvcount(dfftp%mype3), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kscatter_mod.f90:351:24:\u001b[m\u001b[K\n", - "\n", - " 351 | f_out(offset_in), sendcount(dfft%mype2), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 638 | f_aux, sendcount(dfftp%mype3), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "\u001b[01m\u001b[Kscatter_mod.f90:249:21:\u001b[m\u001b[K\n", - "\n", - " 249 | CALL MPI_SCATTERV( f_in, sendcount, displs, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 637 | CALL MPI_SCATTERV( f_in(1,ibnd), sendcount, displs, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "\u001b[01m\u001b[Kscatter_mod.f90:84:23:\u001b[m\u001b[K\n", - "\n", - " 84 | CALL MPI_GATHERV( f_in(offset_in) , recvcount(dfft%mype2), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 520 | CALL MPI_GATHERV( f_in(offset_in,jbnd), recvcount(dfftp%mype2), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_2d.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_buffers.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_2d_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_ggen.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.DFTI.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.ESSL.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fftw_interfaces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.FFTW.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.FFTW3.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.SX6.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.cuFFT.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_parallel.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_parallel_2d.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_smallbox.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_smallbox_type.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_fwinv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_interfaces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_interpolate.f90\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c fftw.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c fftw_sp.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c fftw_dp.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_error.f90\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c fft_stick.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c tg_gather.f90\n", - "\u001b[01m\u001b[Ktg_gather.f90:77:36:\u001b[m\u001b[K\n", - "\n", - " 34 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, tg_v, nsiz, MPI_DOUBLE_PRECISION, MPI_SUM, dffts%comm2, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 77 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, tg_v, nsiz, MPI_DOUBLE_PRECISION, MPI_SUM, dffts%comm2, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_helper_subroutines.f90\n", - "\u001b[01m\u001b[Kfft_helper_subroutines.f90:154:42:\u001b[m\u001b[K\n", - "\n", - " 154 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, tmp_rhos, SIZE(tmp_rhos), MPI_DOUBLE_PRECISION, MPI_SUM, desc%comm2, ierr )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 220 | CALL MPI_ALLREDUCE( MPI_IN_PLACE, tmp_rhos, 2*SIZE(tmp_rhos), MPI_DOUBLE_PRECISION, MPI_SUM, desc%comm2, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_param.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_support.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c stick_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_types.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c scatter_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_2d.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_buffers.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter_2d_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_ggen.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.DFTI.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.ESSL.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fftw_interfaces.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.FFTW.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.FFTW3.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.SX6.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.cuFFT.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scalar.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_scatter.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_parallel.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_parallel_2d.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_smallbox.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_smallbox_type.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_fwinv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_interfaces.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_interpolate.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c fftw.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c fftw_sp.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c fftw_dp.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_error.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c fft_stick.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c tg_gather.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c fft_helper_subroutines.f90\n", "ar ruv libqefft.a scatter_mod.o fft_scatter_2d.o fft_scatter_gpu.o fft_scatter_2d_gpu.o fft_ggen.o fft_fwinv.o fft_scalar.o fft_scalar.DFTI.o fft_scalar.ESSL.o fft_scalar.FFTW.o fft_scatter.o fft_scalar.cuFFT.o fftw_interfaces.o fft_scalar.FFTW3.o fft_scalar.SX6.o fft_parallel.o fft_parallel_2d.o fft_interfaces.o fft_interpolate.o stick_base.o fftw.o fftw_sp.o fftw_dp.o fft_smallbox.o fft_smallbox_type.o fft_support.o fft_error.o fft_stick.o fft_types.o tg_gather.o fft_helper_subroutines.o fft_param.o fft_buffers.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libqefft.a\n", @@ -1011,66 +428,66 @@ "make[1]: Leaving directory '/content/q-e/FFTXlib'\n", "( cd upflib ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/upflib'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_kinds.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_const.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c radial_grids.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c atom.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c pseudo_types.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_io.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_params.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_utils.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c gth.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c uspp_param.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c vloc_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_invmat.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_spinorb.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c uspp.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c uspp_data.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c gen_us_dj.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c gen_us_dy.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_us_0.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_us_b0.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c paw_variables.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_us_1.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_us_2_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_tab_atwfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_tab_beta.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_tab_rho.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_tab_rhc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_tab_qrad.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c atomic_number.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c dqvan2.f90\n", - 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-fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c interp_atwfc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c interp_rhc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c interp_drhc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c qvan2.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_cpmd.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_fhi.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_ncpp.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c splinelib.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c xmltools.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_psml.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_upf_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_upf_v1.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_uspp.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c read_ps.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c spinor.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c sph_ind.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c sph_bes.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c simpsn.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_auxtools.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_parallel_include.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_error.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_ions.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upf_to_internal.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c write_upf_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c ylmr2.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c dom.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c wxml.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c dylmr2_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c init_us_2_base_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c ylmr2_gpu.f90\n", "ar ruv libupf.a vloc_mod.o gen_us_dj.o gen_us_dy.o init_us_0.o init_us_b0.o init_us_1.o init_us_2_base.o init_tab_atwfc.o init_tab_beta.o init_tab_rho.o init_tab_rhc.o init_tab_qrad.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o dylmr2_gpu.o init_us_2_base_gpu.o ylmr2_gpu.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libupf.a\n", @@ -1135,13 +552,13 @@ "a - init_us_2_base_gpu.o\n", "a - ylmr2_gpu.o\n", "ranlib libupf.a \n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90\n", - "mpif90 -g -pthread -fopenmp -o virtual_v2.x virtual_v2.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c casino_pp.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upfconv.f90\n", - "mpif90 -g -pthread -fopenmp -o upfconv.x upfconv.o casino_pp.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c casino2upf.f90\n", - "mpif90 -g -pthread -fopenmp -o casino2upf.x casino2upf.o casino_pp.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c virtual_v2.f90\n", + "mpif90 -g -o virtual_v2.x virtual_v2.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_sequential -lmkl_core\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c casino_pp.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c upfconv.f90\n", + "mpif90 -g -o upfconv.x upfconv.o casino_pp.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_sequential -lmkl_core\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I../UtilXlib -I../external/devxlib/src -c casino2upf.f90\n", + "mpif90 -g -o casino2upf.x casino2upf.o casino_pp.o atom.o atomic_number.o dqvan2.o dylmr2.o gth.o interp_atwfc.o interp_rhc.o interp_drhc.o paw_variables.o pseudo_types.o qvan2.o radial_grids.o read_cpmd.o read_fhi.o read_ncpp.o read_ps.o read_psml.o read_upf_new.o read_upf_v1.o read_uspp.o spinor.o sph_ind.o sph_bes.o splinelib.o simpsn.o upf_auxtools.o upf_const.o upf_error.o upf_invmat.o upf_io.o upf_ions.o upf_kinds.o upf_params.o upf_parallel_include.o upf_spinorb.o upf_to_internal.o upf_utils.o uspp.o uspp_data.o uspp_param.o write_upf_new.o xmltools.o ylmr2.o dom.o wxml.o -lmkl_gf_lp64 -lmkl_sequential -lmkl_core\n", "make[1]: Leaving directory '/content/q-e/upflib'\n", "cd install ; make -f extlibs_makefile libmbd\n", "make[1]: Entering directory '/content/q-e/install'\n", @@ -1152,7 +569,7 @@ "remote: Counting objects: 100% (112/112), done.\u001b[K\n", "remote: Compressing objects: 100% (64/64), done.\u001b[K\n", "remote: Total 64 (delta 42), reused 10 (delta 0), pack-reused 0\u001b[K\n", - "Unpacking objects: 100% (64/64), 29.22 KiB | 965.00 KiB/s, done.\n", + "Unpacking objects: 100% (64/64), 29.22 KiB | 1.17 MiB/s, done.\n", "From https://github.com/libmbd/libmbd\n", " * branch 82005cbb65bdf5d32ca021848eec8f19da956a77 -> FETCH_HEAD\n", "Submodule path 'external/mbd': checked out '82005cbb65bdf5d32ca021848eec8f19da956a77'\n", @@ -1160,64 +577,64 @@ "if test ! -d ../MBD; then \\\n", " mkdir ../MBD; \\\n", " cd /content/q-e//external/mbd/src; \\\n", - "export FXX=gfortran; export FXXOPT=\"-O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include \"; \\\n", + "export FXX=gfortran; export FXXOPT=\"-O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include \"; \\\n", "make -f ../../mbd.make; cp *.mod *.a /content/q-e//MBD; cd ../../.. ;fi\n", "make[2]: Entering directory '/content/q-e/external/mbd/src'\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_constants.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_gradients.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_utils.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_damping.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_formulas.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_lapack.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_vdw_param.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_geom.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_linalg.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_matrix.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_dipole.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_hamiltonian.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_rpa.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_scs.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_methods.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_ts.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_constants.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_gradients.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_utils.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_damping.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_formulas.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_lapack.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_vdw_param.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_geom.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_linalg.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_matrix.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_dipole.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_hamiltonian.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_rpa.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_scs.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_methods.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_ts.f90\n", "echo '#define MBD_VERSION_MAJOR 0' > version.h\n", "echo '#define MBD_VERSION_MINOR 10'>> version.h\n", "echo '#define MBD_VERSION_PATCH 0' >> version.h\n", "echo '#define MBD_VERSION \"0.10.0\"' >> version.h\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd.F90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_coulomb.f90\n", - "gfortran -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_c_api.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd.F90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_coulomb.f90\n", + "gfortran -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -c mbd_c_api.F90\n", "ar -r libmbd.a mbd.o mbd_c_api.o mbd_constants.o mbd_coulomb.o mbd_damping.o mbd_dipole.o mbd_formulas.o mbd_geom.o mbd_gradients.o mbd_hamiltonian.o mbd_lapack.o mbd_linalg.o mbd_matrix.o mbd_methods.o mbd_rpa.o mbd_scs.o mbd_ts.o mbd_utils.o mbd_vdw_param.o\n", "ar: creating libmbd.a\n", "make[2]: Leaving directory '/content/q-e/external/mbd/src'\n", "make[1]: Leaving directory '/content/q-e/install'\n", "( cd XClib ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/XClib'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xclib_utils_and_para.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xclib_error.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_kind.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_constants.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c dft_setting_params.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_dft_list.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c dft_setting_routines.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_corr_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_exch_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_corr_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_exch_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_mgga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_beef_interface.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_d_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_d_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_mgga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_d_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_d_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_gga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_lda_lsda.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_mgga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_lib.f90\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c pbecor.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c beefun.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xclib_utils_and_para.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xclib_error.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_kind.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_constants.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c dft_setting_params.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_dft_list.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c dft_setting_routines.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_corr_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_exch_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_corr_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_exch_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_funct_mgga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_beef_interface.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_d_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_d_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c qe_drivers_mgga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_d_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_d_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_gga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_lda_lsda.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_wrapper_mgga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -c xc_lib.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c pbecor.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c beefun.c\n", "ar ruv xc_lib.a xclib_utils_and_para.o xclib_error.o qe_kind.o qe_constants.o dft_setting_params.o dft_setting_routines.o qe_dft_list.o qe_funct_corr_lda_lsda.o qe_funct_exch_lda_lsda.o qe_funct_corr_gga.o qe_funct_exch_gga.o qe_funct_mgga.o xc_beef_interface.o qe_drivers_lda_lsda.o qe_drivers_d_lda_lsda.o qe_drivers_gga.o qe_drivers_d_gga.o qe_drivers_mgga.o xc_wrapper_d_gga.o xc_wrapper_d_lda_lsda.o xc_wrapper_gga.o xc_wrapper_lda_lsda.o xc_wrapper_mgga.o xc_lib.o pbecor.o beefun.o\n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating xc_lib.a\n", @@ -1251,62 +668,62 @@ "make[1]: Leaving directory '/content/q-e/XClib'\n", "( cd Modules ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/Modules'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c kind.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c constants.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c parameters.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c control_flags.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c invmat.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_global.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cell_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wannier_new.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c input_parameters.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_images.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c additional_kpoints.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_world.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c parser.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c autopilot.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c basic_algebra_routines.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_bands.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c noncol.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_files.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bfgs_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bspline.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bz_form.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_signal.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c check_stop.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c command_line_options.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c compute_dipole.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c random_numbers.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c ions_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c constraints_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c coulomb_vcut.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c dist.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c electrons_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environ_api_stub.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environ_base_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fox_init_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_pools.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qeh5_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c version.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environment.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c extffield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fd_gradient.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_rho.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_wave.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fsockets.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xc_rVV10.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xc_vdW_DF.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c funct.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c generate_function.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c gradutils.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c gvecw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lmdif.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_flags.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c makov_payne.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mdiis.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c kind.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c constants.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c parameters.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c control_flags.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c invmat.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_global.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cell_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wannier_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c input_parameters.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_images.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c additional_kpoints.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_world.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c parser.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c autopilot.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c basic_algebra_routines.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_bands.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c noncol.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_files.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bfgs_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bspline.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c bz_form.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_signal.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c check_stop.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c command_line_options.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c compute_dipole.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c random_numbers.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c ions_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c constraints_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c coulomb_vcut.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c dist.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c electrons_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environ_api_stub.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environ_base_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fox_init_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_pools.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qeh5_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c version.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c environment.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c extffield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fd_gradient.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_rho.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fft_wave.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c fsockets.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xc_rVV10.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xc_vdW_DF.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c funct.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c generate_function.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c gradutils.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c gvecw.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lmdif.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_flags.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c makov_payne.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mdiis.f90\n", "\u001b[01m\u001b[Kmdiis.f90:454:44:\u001b[m\u001b[K\n", "\n", " 452 | CALL daxpy(mdiist%nvec, +1.0_DP, mdiist%vbox(1, ibox2), 1, vadd, 1)\n", @@ -1371,162 +788,50 @@ " 451 | CALL dcopy(mdiist%nvec, mdiist%vres(1, ibox2), 1, vadd, 1)\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mm_dispersion.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_exx.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_global.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_wave.f90\n", - "\u001b[01m\u001b[Kmp_wave.f90:807:26:\u001b[m\u001b[K\n", - "\n", - " 807 | CALL MPI_ALLTOALLV( c_dist_pw, sendcount, sdispls, MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 925 | CALL MPI_ALLTOALLV( c_dist_pw, sendcount, sdispls, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "\u001b[01m\u001b[Kmp_wave.f90:598:27:\u001b[m\u001b[K\n", - "\n", - " 593 | CALL MPI_RECV( igl, ngl, MPI_INTEGER, ROOT, IP+NPROC, gid, istatus, IERR )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 598 | CALL MPI_RECV( ng_ip, 1, MPI_INTEGER, (ip-1), IP, gid, istatus, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (rank-1 and scalar)\n", - "\u001b[01m\u001b[Kmp_wave.f90:602:27:\u001b[m\u001b[K\n", - "\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 602 | CALL MPI_SEND( ig_ip, ng_ip, MPI_INTEGER, (ip-1), IP+NPROC, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kmp_wave.f90:401:27:\u001b[m\u001b[K\n", - "\n", - " 401 | CALL MPI_SEND( ig_l2g, ngwl, MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kmp_wave.f90:402:27:\u001b[m\u001b[K\n", - "\n", - " 402 | CALL MPI_RECV( mill(1,1),3*ngwl, MPI_INTEGER, ROOT, IP+NPROC, gid, istatus, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 593 | CALL MPI_RECV( igl, ngl, MPI_INTEGER, ROOT, IP+NPROC, gid, istatus, IERR )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "\u001b[01m\u001b[Kmp_wave.f90:412:27:\u001b[m\u001b[K\n", - "\n", - " 412 | CALL MPI_SEND( mill_ip, 3*ngw_ip, MPI_INTEGER, (ip-1), IP+NPROC, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-2)\n", - "\u001b[01m\u001b[Kmp_wave.f90:300:27:\u001b[m\u001b[K\n", - "\n", - " 300 | CALL MPI_SEND( ig_l2g, ngwl, MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kmp_wave.f90:301:27:\u001b[m\u001b[K\n", - "\n", - " 301 | CALL MPI_RECV( pw(1), ngwl, MPI_DOUBLE_COMPLEX, ROOT, IP+NPROC, gid, istatus, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 593 | CALL MPI_RECV( igl, ngl, MPI_INTEGER, ROOT, IP+NPROC, gid, istatus, IERR )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kmp_wave.f90:311:27:\u001b[m\u001b[K\n", - "\n", - " 311 | CALL MPI_SEND( pw_ip, ngw_ip, MPI_DOUBLE_COMPLEX, (ip-1), IP+NPROC, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kmp_wave.f90:191:27:\u001b[m\u001b[K\n", - "\n", - " 191 | CALL MPI_SEND( ig_l2g, ngwl, MPI_INTEGER, ROOT, IP, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "\u001b[01m\u001b[Kmp_wave.f90:192:27:\u001b[m\u001b[K\n", - "\n", - " 192 | CALL MPI_SEND( mill,3*ngwl, MPI_INTEGER, ROOT, IP+NPROC, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-2)\n", - "\u001b[01m\u001b[Kmp_wave.f90:82:27:\u001b[m\u001b[K\n", - "\n", - " 82 | CALL MPI_SEND( ig_l2g, ngwl, MPI_INTEGER, ROOT, IP, gid, IERR )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 592 | CALL MPI_SEND( ngl, 1 , MPI_INTEGER, ROOT, IP, gid,IERR)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Rank mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (scalar and rank-1)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c open_close_input_file.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_arguments.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_variables.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c pw_dot.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qmmm.f90\n", - "\u001b[01m\u001b[Kqmmm.f90:320:23:\u001b[m\u001b[K\n", - "\n", - " 270 | CALL mpi_recv( irecv_buf, 4, MPI_INTEGER, 0, QMMM_TAG_SIZE, qmmm_comm, MPI_STATUS_IGNORE, ierr )\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 320 | CALL mpi_recv( cell_mm, 9, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/INTEGER(4)).\n", - "\u001b[01m\u001b[Kqmmm.f90:144:24:\u001b[m\u001b[K\n", - "\n", - " 144 | CALL mpi_send(nat_qm,1,MPI_INTEGER,0,QMMM_TAG_SIZE,qmmm_comm,ierr)\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 434 | CALL mpi_send(tmp_buf,3*nat_qm,MPI_DOUBLE_PRECISION, 0,QMMM_TAG_FORCE,qmmm_comm,ierr)\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wypos.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_cards.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_namelists.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_pseudo.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec_subs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c run_info.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c space_group.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_para_diag.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_vdw_corr.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c setqf.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c timestep.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c tsvdw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mbdlib.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wannier_gw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wavefunctions.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c ws_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_types_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_bcast_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_init_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_read_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_reset_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_write_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_libs_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_init.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c molecule_types.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_copy.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c hdf5_qe.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xsf.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wyckoff.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c zvscal.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wave_gauge.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mm_dispersion.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_exx.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_global.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_wave.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c open_close_input_file.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_arguments.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plugin_variables.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c pw_dot.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qmmm.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wypos.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_cards.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_namelists.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_input.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_pseudo.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec_subs.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c run_info.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c space_group.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_para_diag.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c set_vdw_corr.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c setqf.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c timestep.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c tsvdw.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mbdlib.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wannier_gw.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wavefunctions.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c ws_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_types_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_bcast_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_init_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_read_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_reset_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_write_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qes_libs_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_init.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_input.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c molecule_types.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c qexsd_copy.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c hdf5_qe.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xsf.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wyckoff.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c zvscal.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wave_gauge.f90\n", "\u001b[01m\u001b[Kwave_gauge.f90:154:58:\u001b[m\u001b[K\n", "\n", " 113 | call dgemm('T', 'N', nbnd, nbnd, 2*npw, 2.d0, t_plus, 2*npwx, t_zero, 2*npwx, 0.d0, sa, nbnd)\n", @@ -1535,57 +840,49 @@ " 154 | call dgemm('T', 'N', nbnd, nbnd, nbnd, 1.d0, sa, nbnd, sa, nbnd, 0.d0, ssa, nbnd)\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wavefunctions_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod_subs_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cuda_subroutines.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c random_numbers_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c atom_weight.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c capital.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cryst_to_car.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c expint.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c generate_k_along_lines.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c has_xml.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c inpfile.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c int_to_char.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c latgen.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c linpack.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c matches.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plot_io.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c radial_gradients.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rgen.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recips.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c remove_tot_torque.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c sort.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c trimcheck.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c test_input_file.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c date_and_tim.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c volume.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wgauss.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c w0gauss.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c w1gauss.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c deviatoric.f90\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c customize_signals.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c qmmm_aux.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c sockets.c\n", - "cc -O3 -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include -c stack.c\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c allocate_fft_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c err_rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lauefft.f90\n", - "\u001b[01m\u001b[Klauefft.f90:1074:22:\u001b[m\u001b[K\n", - "\n", - " 1074 | CALL MPI_REDUCE(cltmp(1), cltot(1), ntot, MPI_DOUBLE_COMPLEX, MPI_SUM, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "......\n", - " 1145 | CALL MPI_REDUCE(crtmp(1), crtot(1), ntot, MPI_DOUBLE_PRECISION, MPI_SUM, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c radfft.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvmol.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c chempot.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wavefunctions_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c becmod_subs_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cuda_subroutines.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c random_numbers_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c atom_weight.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c capital.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cryst_to_car.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c expint.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c generate_k_along_lines.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c has_xml.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c inpfile.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c int_to_char.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c latgen.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c linpack.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c matches.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plot_io.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c radial_gradients.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rgen.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recips.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c remove_tot_torque.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c sort.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c trimcheck.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c test_input_file.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c date_and_tim.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c volume.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c wgauss.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c w0gauss.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c w1gauss.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c deviatoric.f90\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c customize_signals.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c qmmm_aux.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c sockets.c\n", + "cc -O3 -D__FFTW3 -I. -I/content/q-e//include -c stack.c\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_rism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c recvec_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c allocate_fft_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c err_rism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lauefft.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c radfft.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvmol.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c chempot.f90\n", "\u001b[01m\u001b[Kchempot.f90:97:58:\u001b[m\u001b[K\n", "\n", " 97 | CALL chempot_for_a_site(rismt%nr, ichempot, beta, rismt%hr(1, isite), rismt%csr(1, isite), &\n", @@ -1596,8 +893,8 @@ " 99 | CALL chempot_for_a_site(rismt%nr, CHEMPOT_GF, beta, rismt%hr(1, isite), rismt%csr(1, isite), &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array passed to array dummy argument ‘\u001b[01m\u001b[Khr\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c chempot_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c closure.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c chempot_lauerism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c closure.f90\n", "\u001b[01m\u001b[Kclosure.f90:54:13:\u001b[m\u001b[K\n", "\n", " 54 | & rismt%usr(1, 1), rismt%hr(1, 1), rismt%csr(1, 1), rismt%gr(1, 1))\n", @@ -1628,68 +925,68 @@ " 85 | & rismt%usg0(1, 1), rismt%hg0(1, 1), rismt%csdg0(1, 1), rismt%gg0(1, 1))\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array passed to array dummy argument ‘\u001b[01m\u001b[Kur\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c corrdipole_laue.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c correctat0_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c corrgxy0_laue.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cryst_to_car_2d.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c data_structure_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c do_1drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c do_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c do_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_1drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauedipole.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauegxy0.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauelong.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_laueshort.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauevoid.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c guess_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c init_1drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xml_io_rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_rism_xml.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rism1d_facade.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c molecule_const.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solute.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c init_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_mol.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c read_solv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c input_1drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rism3d_facade.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c input_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lauefft_subs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lj_forcefield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c lj_solute.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c molecorr_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c molebridge_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c mp_swap_ax_rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c normalize_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c plot_rism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c potential_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c potential_esm.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c potential_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_corr_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvavg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_solvavg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rms_residual.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c scale_fft_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c scale_fft_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_esm.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_force.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_lauerism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_pbc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_stress.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c summary_1drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c summary_3drism.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_g0.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_laue.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_laueint.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_vv.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c write_rism_type.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c corrdipole_laue.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c correctat0_vv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c corrgxy0_laue.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c cryst_to_car_2d.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c data_structure_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c do_1drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD 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-I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauelong.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauerism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_laueshort.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c eqn_lauevoid.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c guess_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c init_1drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c xml_io_rism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c io_rism_xml.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rism1d_facade.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib 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potential_esm.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c potential_vv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_lauerism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_chempot_vv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_corr_vv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvavg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c print_solvavg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c rms_residual.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c scale_fft_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c scale_fft_lauerism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_esm.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_force.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_lauerism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_pbc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c solvation_stress.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c summary_1drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c summary_3drism.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_g0.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_laue.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_laueint.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c suscept_vv.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c write_rism_type.f90\n", "ar ruv libqemod.a additional_kpoints.o autopilot.o basic_algebra_routines.o becmod.o bfgs_module.o bspline.o bz_form.o cell_base.o check_stop.o command_line_options.o compute_dipole.o constants.o constraints_module.o control_flags.o coulomb_vcut.o dist.o electrons_base.o environ_base_module.o environment.o extffield.o fd_gradient.o fft_base.o fft_rho.o fft_wave.o fsockets.o funct.o generate_function.o gradutils.o gvecw.o input_parameters.o invmat.o io_files.o io_global.o ions_base.o kind.o lmdif.o makov_payne.o mdiis.o mm_dispersion.o mp_bands.o mp_exx.o mp_global.o mp_images.o mp_pools.o mp_wave.o mp_world.o noncol.o open_close_input_file.o parameters.o parser.o plugin_flags.o plugin_arguments.o plugin_variables.o pw_dot.o qmmm.o random_numbers.o read_cards.o read_input.o read_namelists.o read_pseudo.o recvec.o recvec_subs.o run_info.o space_group.o set_para_diag.o set_signal.o set_vdw_corr.o setqf.o timestep.o tsvdw.o mbdlib.o version.o wannier_gw.o wannier_new.o wavefunctions.o ws_base.o xc_vdW_DF.o xc_rVV10.o io_base.o qes_types_module.o qes_libs_module.o qes_write_module.o qes_read_module.o qes_reset_module.o qes_init_module.o qes_bcast_module.o qexsd.o qexsd_copy.o qexsd_init.o qexsd_input.o hdf5_qe.o qeh5_module.o fox_init_module.o xsf.o wyckoff.o wypos.o zvscal.o wave_gauge.o wavefunctions_gpu.o becmod_gpu.o becmod_subs_gpu.o cuda_subroutines.o random_numbers_gpu.o atom_weight.o capital.o cryst_to_car.o expint.o generate_k_along_lines.o has_xml.o inpfile.o int_to_char.o latgen.o linpack.o matches.o plot_io.o radial_gradients.o rgen.o recips.o remove_tot_torque.o sort.o trimcheck.o test_input_file.o date_and_tim.o volume.o wgauss.o w0gauss.o w1gauss.o deviatoric.o customize_signals.o qmmm_aux.o sockets.o stack.o allocate_fft_3drism.o chempot.o chempot_lauerism.o closure.o corrdipole_laue.o correctat0_vv.o corrgxy0_laue.o cryst_to_car_2d.o data_structure_3drism.o do_1drism.o do_3drism.o do_lauerism.o eqn_1drism.o eqn_3drism.o eqn_lauedipole.o eqn_lauegxy0.o eqn_lauelong.o eqn_lauerism.o eqn_laueshort.o eqn_lauevoid.o err_rism.o guess_3drism.o init_1drism.o init_3drism.o input_1drism.o input_3drism.o io_rism_xml.o lauefft.o lauefft_subs.o lj_forcefield.o lj_solute.o molecorr_vv.o molebridge_vv.o molecule_const.o molecule_types.o mp_rism.o mp_swap_ax_rism.o normalize_lauerism.o plot_rism.o potential_3drism.o potential_esm.o potential_vv.o print_chempot_3drism.o print_chempot_lauerism.o print_chempot_vv.o print_corr_vv.o print_solvavg.o radfft.o read_mol.o read_solv.o recvec_3drism.o rism.o rism1d_facade.o rism3d_facade.o rms_residual.o scale_fft_3drism.o scale_fft_lauerism.o solute.o solvation_3drism.o solvation_esm.o solvation_force.o solvation_lauerism.o solvation_pbc.o solvation_stress.o solvavg.o solvmol.o summary_1drism.o summary_3drism.o suscept_g0.o suscept_laue.o suscept_laueint.o suscept_vv.o write_rism_type.o xml_io_rism.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libqemod.a\n", @@ -1908,7 +1205,7 @@ "if test -d Davidson_RCI ; then \\\n", "( cd Davidson_RCI ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/Davidson_RCI'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c david_rci.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c david_rci.f90\n", "ar ruv libdavid_rci.a david_rci.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libdavid_rci.a\n", @@ -1918,7 +1215,7 @@ "if test -d Davidson ; then \\\n", " ( cd Davidson ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/Davidson'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg.f90\n", "\u001b[01m\u001b[Kcegterg.f90:1652:66:\u001b[m\u001b[K\n", "\n", " 207 | CALL ZGEMM( 'C','N', nbase, my_n, kdim, ONE, psi, kdmx, hpsi(1,n_start), kdmx, ZERO, hc(1,n_start), nvecx )\n", @@ -1935,7 +1232,7 @@ " 1593 | v(1,ir), kdmx, w(1,ic), kdmx, ZERO, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg.f90\n", "\u001b[01m\u001b[Kregterg.f90:318:79:\u001b[m\u001b[K\n", "\n", " 204 | CALL DGEMM( 'T','N', nbase, my_n, npw2, 2.D0 , psi, npwx2, hpsi(1,n_start), npwx2, 0.D0, hr(1,n_start), nvecx )\n", @@ -1960,8 +1257,8 @@ " 1498 | v(1,ir), npwx2, w(1,ic), npwx2, 0.D0, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c cegterg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c regterg_gpu.f90\n", "ar ruv libdavid.a cegterg.o regterg.o cegterg_gpu.o regterg_gpu.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libdavid.a\n", @@ -1974,20 +1271,22 @@ "if test -d CG ; then \\\n", " ( cd CG ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/CG'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ccgdiagg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c rcgdiagg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c rcgdiagg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ccgdiagg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c rcgdiagg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c rcgdiagg_gpu.f90\n", "\u001b[01m\u001b[Krcgdiagg_gpu.f90:151:123:\u001b[m\u001b[K\n", "\n", - " 151 | CALL cgcudaDGEMV( 'T', npw2, m_end-m_start+1, 2.D0, psi_d(1,m_start), npwx2, spsi_d, 1, 0.D0, lagrange_d(m_start), 1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 151 | , m_end-m_start+1, 2.D0, psi_d(1,m_start), npwx2, spsi_d, 1, 0.D0, lagrange_d(m_start), 1 )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch in argument ‘\u001b[01m\u001b[Ka\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K; passed COMPLEX(8) to REAL(8)\n", "\u001b[01m\u001b[Krcgdiagg_gpu.f90:259:124:\u001b[m\u001b[K\n", "\n", - " 259 | CALL cgcudaDGEMV( 'T', npw2, m_end-m_start+1, 2.D0, psi_d(1,m_start), npw2, scg_d, 1, 0.D0, lagrange_d(m_start), 1 )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 259 | w2, m_end-m_start+1, 2.D0, psi_d(1,m_start), npw2, scg_d, 1, 0.D0, lagrange_d(m_start), 1 )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch in argument ‘\u001b[01m\u001b[Ka\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K; passed COMPLEX(8) to REAL(8)\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ccgdiagg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ccgdiagg_gpu.f90\n", "\u001b[01m\u001b[Kccgdiagg_gpu.f90:235:12:\u001b[m\u001b[K\n", "\n", " 235 | e(m) = ksDdot( kdim2, psi_d(1,m), 1, hpsi_d, 1 )\n", @@ -2040,8 +1339,8 @@ "if test -d PPCG ; then \\\n", " ( cd PPCG ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/PPCG'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c generic_cublas.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c generic_cublas.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_gamma.f90\n", "\u001b[01m\u001b[Kppcg_gamma.f90:159:72:\u001b[m\u001b[K\n", "\n", " 146 | CALL DGEMM('T','N', nbnd, my_n, npw2, 2.D0, psi, npwx2, hpsi(1,n_start), npwx2, 0.D0, G(1,n_start), nbnd)\n", @@ -2074,7 +1373,7 @@ " 1414 | CALL DGER( nr, nc, -1.D0, v(1,ir), npwx2, w(1,ic), npwx2, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_gamma_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_gamma_gpu.f90\n", "\u001b[01m\u001b[Kppcg_gamma_gpu.f90:187:78:\u001b[m\u001b[K\n", "\n", " 175 | CALL gpu_DGEMM('T','N', nbnd, my_n, npw2, 2.D0, psi_d, npwx2, hpsi_d(1,n_start), npwx2, 0.D0, G_d(1,n_start), nbnd)\n", @@ -2095,8 +1394,9 @@ "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Missing actual argument for argument ‘\u001b[01m\u001b[K_formal_37\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K\n", "\u001b[01m\u001b[Kppcg_gamma_gpu.f90:723:92:\u001b[m\u001b[K\n", "\n", - " 723 | call gpu_threaded_assign( buffer1_d, buffer_d, npwx, nact, .false., act_idx_d )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 723 | call gpu_threaded_assign( buffer1_d, buffer_d, npwx, nact, .false., act_idx_d )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Missing actual argument for argument ‘\u001b[01m\u001b[K_formal_37\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K\n", "\u001b[01m\u001b[Kppcg_gamma_gpu.f90:1836:68:\u001b[m\u001b[K\n", "\n", @@ -2122,7 +1422,7 @@ " 1831 | IF ( gstart == 2 ) CALL DGER( nwanted, nwanted, -1.D0, psi_t, npwx2, hpsi_t, npwx2, G, nbnd )\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_k.f90\n", "\u001b[01m\u001b[Kppcg_k.f90:1374:53:\u001b[m\u001b[K\n", "\n", " 147 | CALL ZGEMM('C','N', nbnd, my_n, kdim, C_ONE, psi, kdimx, hpsi(1,n_start), kdimx, C_ZERO, G(1,n_start), nbnd)\n", @@ -2131,7 +1431,7 @@ " 1374 | CALL ZGEMM( 'C','N', nr, nc, kdim, C_ONE, v(1,ir), kdimx, w(1,ic), kdimx, C_ZERO, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_k_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c ppcg_k_gpu.f90\n", "\u001b[01m\u001b[Kppcg_k_gpu.f90:1664:53:\u001b[m\u001b[K\n", "\n", " 1664 | CALL ZGEMM( 'C','N', nr, nc, kdim, C_ONE, v(1,ir), kdimx, w(1,ic), kdimx, C_ZERO, work, nx )\n", @@ -2153,11 +1453,11 @@ "if test -d ParO ; then \\\n", " ( cd ParO ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/ParO'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma_new.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k_new.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_gamma_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c paro_k_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_gamma.f90\n", "\u001b[01m\u001b[Kpcg_gamma.f90:118:51:\u001b[m\u001b[K\n", "\n", " 115 | CALL DGEMV( 'T', npw2, nbnd, 2.0_DP, spsi0, npwx2, z, 1, 0.0_DP, spsi0vec, 1 )\n", @@ -2166,8 +1466,8 @@ " 118 | CALL DGEMV( 'N', npw2, nbnd, -1.D0, psi0, npwx2, spsi0vec, 1, 1.0_DP, z, 1 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_k.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c pcg_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_gamma.f90\n", "\u001b[01m\u001b[Kbpcg_gamma.f90:164:66:\u001b[m\u001b[K\n", "\n", " 161 | CALL MYDGEMM( 'T','N', nbnd,nnew,npw2, 2.D0, spsi0, npwx2, z(:,nactive+1), npwx2, 0.D0, spsi0vec, nbnd )\n", @@ -2176,7 +1476,7 @@ " 164 | CALL MYDGEMM( 'N','N', npw2,nnew,nbnd,-1.D0, psi0, npwx2, spsi0vec, nbnd, 1.D0, z(:,nactive+1), npwx2 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I. -c bpcg_k.f90\n", "ar ruv libparo.a paro_gamma.o paro_gamma_new.o paro_k.o paro_k_new.o pcg_gamma.o pcg_k.o bpcg_gamma.o bpcg_k.o\n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libparo.a\n", @@ -2193,9 +1493,9 @@ "if test -d RMM ; then \\\n", " ( cd RMM ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/RMM'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c crmmdiagg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c crmmdiagg_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c rrmmdiagg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c crmmdiagg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c crmmdiagg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c rrmmdiagg.f90\n", "\u001b[01m\u001b[Krrmmdiagg.f90:696:29:\u001b[m\u001b[K\n", "\n", " 696 | vnrm = SQRT( DDOT( ndim, vr, 1, u1, 1 ) )\n", @@ -2212,7 +1512,7 @@ " 690 | CALL DGEMV( 'N', ndim, kdim, 1._DP, x1, ndim, h3(:,imin), 1, 0._DP, vr, 1 )\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c rrmmdiagg_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../PPCG -I ../../UtilXlib -I. -c rrmmdiagg_gpu.f90\n", "ar ruv librmm.a crmmdiagg.o crmmdiagg_gpu.o rrmmdiagg.o rrmmdiagg_gpu.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating librmm.a\n", @@ -2225,7 +1525,7 @@ "if test -d DENSE ; then \\\n", " ( cd DENSE ; make all || exit 1 ) ; fi\n", "make[2]: Entering directory '/content/q-e/KS_Solvers/DENSE'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_gamma.f90\n", "\u001b[01m\u001b[Krotate_HSpsi_gamma.f90:145:58:\u001b[m\u001b[K\n", "\n", " 88 | CALL MYDGEMM( 'T','N', nstart,my_n,kdim, 2.D0, psi,kdmx, hpsi(1,n_start),kdmx, 0.D0, hh(1,n_start),nstart )\n", @@ -2242,7 +1542,7 @@ " 498 | CALL DGEMM( 'N', 'N', kdim, my_nbnd, nstart, 1.D0, psi, kdmx, v, nstart, 0.D0, aux, kdmx )\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_HSpsi_k.f90\n", "\u001b[01m\u001b[Krotate_HSpsi_k.f90:429:63:\u001b[m\u001b[K\n", "\n", " 429 | CALL ZGEMM( 'C','N', nr,nc,my_kdim, ( 1.D0, 0.D0 ), v(npw_s,ir),kdmx, w(npw_s,ic),kdmx, ( 0.D0, 0.D0 ), work,nx )\n", @@ -2251,7 +1551,7 @@ " 524 | CALL ZGEMM( 'N', 'N', kdim, my_nbnd, nstart, (1.D0,0.D0), psi, kdmx, v, nstart, (0.D0,0.D0), aux, kdmx )\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_gamma.f90\n", "\u001b[01m\u001b[Krotate_wfc_gamma.f90:128:70:\u001b[m\u001b[K\n", "\n", " 88 | CALL DGEMM( 'T','N', nstart, my_n, npw2, 2.D0, psi, npwx2, aux(1,n_start), npwx2, 0.D0, hr(1,n_start), nstart )\n", @@ -2276,7 +1576,7 @@ " 335 | CALL DGER( nr, nc, -1.D0, v(1,ir), npwx2, w(1,ic), npwx2, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_k.f90\n", "\u001b[01m\u001b[Krotate_wfc_k.f90:327:64:\u001b[m\u001b[K\n", "\n", " 87 | call ZGEMM( 'C','N', nstart, my_n, kdim, (1.D0,0.D0), psi, kdmx, aux(1,n_start), kdmx, (0.D0,0.D0), hc(1,n_start), nstart )\n", @@ -2285,22 +1585,25 @@ " 327 | CALL ZGEMM( 'C', 'N', nr, nc, kdim, ( 1.D0, 0.D0 ), v(1,ir), kdmx, w(1,ic), kdmx, ( 0.D0, 0.D0 ), work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_driver.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_gamma_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_driver.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_gamma_gpu.f90\n", "\u001b[01m\u001b[Krotate_wfc_gamma_gpu.f90:107:95:\u001b[m\u001b[K\n", "\n", - " 107 | npwx2, aux_d(1,n_start), npwx2, hr_d(1,n_start), nstart )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 107 | npwx2, aux_d(1,n_start), npwx2, hr_d(1,n_start), nstart )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch in argument ‘\u001b[01m\u001b[Kx\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K; passed COMPLEX(8) to REAL(8)\n", "\u001b[01m\u001b[Krotate_wfc_gamma_gpu.f90:121:98:\u001b[m\u001b[K\n", "\n", - " 121 | npwx2, aux_d(1,n_start), npwx2, sr_d(1,n_start), nstart )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 121 | npwx2, aux_d(1,n_start), npwx2, sr_d(1,n_start), nstart )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch in argument ‘\u001b[01m\u001b[Kx\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K; passed COMPLEX(8) to REAL(8)\n", "\u001b[01m\u001b[Krotate_wfc_gamma_gpu.f90:129:98:\u001b[m\u001b[K\n", "\n", - " 129 | npwx2, psi_d(1,n_start), npwx2, sr_d(1,n_start), nstart )\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + " 129 | npwx2, psi_d(1,n_start), npwx2, sr_d(1,n_start), nstart )\n", + " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", + "\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch in argument ‘\u001b[01m\u001b[Kx\u001b[m\u001b[K’ at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K; passed COMPLEX(8) to REAL(8)\n", "\u001b[01m\u001b[Krotate_wfc_gamma_gpu.f90:154:28:\u001b[m\u001b[K\n", "\n", @@ -2310,9 +1613,9 @@ " 154 | npwx2, vr_d(n_start,1), nstart, 0.D0, aux_d, npwx2 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_k_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_driver_cuf.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_wfc_k_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_driver_cuf.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_k.f90\n", "\u001b[01m\u001b[Krotate_xpsi_k.f90:422:64:\u001b[m\u001b[K\n", "\n", " 110 | psi, kdmx, hpsi(1,n_start), kdmx, (0.D0, 0.D0), hc(1,n_start), nstart )\n", @@ -2321,8 +1624,8 @@ " 422 | CALL ZGEMM( 'C', 'N', nr, nc, kdim, ( 1.D0, 0.D0 ), v(1,ir), kdmx, w(1,ic), kdmx, ( 0.D0, 0.D0 ), work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_k_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_k_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_gamma.f90\n", "\u001b[01m\u001b[Krotate_xpsi_gamma.f90:176:42:\u001b[m\u001b[K\n", "\n", " 111 | psi, npwx2, hpsi(1,n_start), npwx2, 0.D0, hr(1,n_start), nstart )\n", @@ -2347,7 +1650,7 @@ " 434 | CALL DGER( nr, nc, -1.D0, v(1,ir), npwx2, w(1,ic), npwx2, work, nx )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_gamma_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c rotate_xpsi_gamma_gpu.f90\n", "\u001b[01m\u001b[Krotate_xpsi_gamma_gpu.f90:194:44:\u001b[m\u001b[K\n", "\n", " 126 | npwx2, hpsi_d(1,n_start), npwx2, 0.D0, hr_d(1,n_start), nstart )\n", @@ -2356,7 +1659,7 @@ " 194 | tpsi_d(1,n_start), npwx2, vr_d(n_start,1), nstart, 0.D0, evc_d, npwx2 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_gamma.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_gamma.f90\n", "\u001b[01m\u001b[Kgram_schmidt_gamma.f90:358:16:\u001b[m\u001b[K\n", "\n", " 336 | spsi(1,jbnd_start), npwx2, 0._DP, sr(ibnd_start,jbnd_start), ibnd_size )\n", @@ -2373,9 +1676,9 @@ " 233 | sr(ibnd_start), 1, 1._DP, phi(1,ibnd), 1 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_k.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_gamma_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_k_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_gamma_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I ../../LAXlib -I ../../UtilXlib -I ../../Modules -I. -c gram_schmidt_k_gpu.f90\n", "ar ruv libdense.a rotate_HSpsi_gamma.o rotate_HSpsi_k.o rotate_wfc_gamma.o rotate_wfc_k.o rotate_driver.o rotate_wfc_gamma_gpu.o rotate_wfc_k_gpu.o rotate_driver_cuf.o rotate_xpsi_k.o rotate_xpsi_k_gpu.o rotate_xpsi_gamma.o rotate_xpsi_gamma_gpu.o gram_schmidt_gamma.o gram_schmidt_k.o gram_schmidt_gamma_gpu.o gram_schmidt_k_gpu.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libdense.a\n", @@ -2445,16 +1748,16 @@ "a - PPCG/ppcg_gamma_gpu.o\n", "a - PPCG/ppcg_k_gpu.o\n", "ranlib libks_solvers.a\n", - "cpp -P -traditional -Uvector -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I. -I/content/q-e//include ks_solver_interfaces.h -o ks_solver_interfaces.fh\n", + "cpp -P -traditional -Uvector -D__FFTW3 -I. -I/content/q-e//include ks_solver_interfaces.h -o ks_solver_interfaces.fh\n", "make[1]: Leaving directory '/content/q-e/KS_Solvers'\n", "( cd dft-d3 ; make TLDEPS= all || exit 1 )\n", "make[1]: Entering directory '/content/q-e/dft-d3'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c common.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c sizes.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c pars.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c core.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c api.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c dftd3_qe.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c common.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c sizes.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c pars.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c core.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c api.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -c dftd3_qe.f90\n", "ar ruv libdftd3qe.a common.o sizes.o pars.o core.o api.o dftd3_qe.o \n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libdftd3qe.a\n", @@ -2471,16 +1774,16 @@ "make[1]: Entering directory '/content/q-e/PW'\n", "( cd src ; make libpw.a || exit 1 )\n", "make[2]: Entering directory '/content/q-e/PW/src'\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwcom.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwcom_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c start_k.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c symm_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c a2fmod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_bfield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c extfield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_efield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_dmft_occ.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vuspsi.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwcom.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwcom_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c start_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c symm_base.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c a2fmod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_bfield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c extfield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_efield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_dmft_occ.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vuspsi.f90\n", "\u001b[01m\u001b[Kadd_vuspsi.f90:141:57:\u001b[m\u001b[K\n", "\n", " 125 | deeq(1,1,na,current_spin), nhm, &\n", @@ -2489,12 +1792,12 @@ " 141 | CALL DGEMM( 'N', 'N', ( 2 * n ), m, nkb, 1.D0, vkb, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_gatefield.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_paw_to_deeq.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ldaU.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c buffers.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c paw_onecenter.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_gatefield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_paw_to_deeq.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ldaU.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c buffers.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c paw_onecenter.f90\n", "\u001b[01m\u001b[Kpaw_onecenter.f90:230:64:\u001b[m\u001b[K\n", "\n", " 230 | CALL simpson( kkbeta, rho_lm(1,lm,is), g(i%t)%rab(1), integral )\n", @@ -2511,7 +1814,7 @@ " 1637 | g(i%t)%rab, integral_r )\n", " | \u001b[32m\u001b[K2\u001b[m\u001b[K \n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Element of assumed-shape or pointer array as actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K cannot correspond to actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scf_mod.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scf_mod.f90\n", "\u001b[01m\u001b[Kscf_mod.f90:687:56:\u001b[m\u001b[K\n", "\n", " 680 | CALL DCOPY(rlen_rho,rho%of_g,1,io_buffer(start_rho),1)\n", @@ -2528,12 +1831,12 @@ " 707 | IF (lda_plus_u_co) CALL DCOPY(rlen_ldaU,io_buffer(start_ldaU),1,rho%ns, 1)\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vhub_to_deeq.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scf_mod_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c realus.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusdens.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusforce.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusstress.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vhub_to_deeq.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scf_mod_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c realus.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusdens.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusforce.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c addusstress.f90\n", "\u001b[01m\u001b[Kaddusstress.f90:209:31:\u001b[m\u001b[K\n", "\n", " 174 | qgm, 2*ngm_l, tbecsum, nij, 0.0_dp, aux2, 2*ngm_l )\n", @@ -2542,128 +1845,112 @@ " 209 | aux2, 2*ngm_l, 0.0_dp, fac, 3 )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c allocate_fft.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c allocate_locpot.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c allocate_nlpot.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c allocate_wfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_rho.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c average_pp.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c acfdt_in_pw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c newd.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c beef.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c bp_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_us_2.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c bp_c_phase.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c bp_strings.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g_psi_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g_psi_mod_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c exx_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_common_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_ewald_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_force_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_hartree_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_local_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm_stres_mod.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c esm.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c dynamics_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dynamics.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_relaxation.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rism_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gcscf_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_enums.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_indices.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_wavefunction.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_forces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_context.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_base.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c additional_cusolver_subs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_wavefunction_subs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_occupations.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_wavefunction_subs_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_wfcO_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_wfcO.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_functions.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_functions_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sic.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scissor.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c c_bands.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c c_phase_field.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c orbm_kubo.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c cdiagh.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c Coul_cut_2D.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c exx_band.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c paw_exx.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c us_exx.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c exx.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c paw_symmetry.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c paw_init.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c symme.f90\n", - "\u001b[01m\u001b[Ksymme.f90:787:25:\u001b[m\u001b[K\n", - "\n", - " 778 | CALL mpi_alltoallv (rhog (1,is) , sendcnt, sdispls, MPI_DOUBLE_COMPLEX,&\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 787 | CALL mpi_alltoallv ( g , sendcnt, sdispls, MPI_DOUBLE_PRECISION, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c tetra.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c xdm_dispersion.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c clean_pw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c close_files.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c commutator_Hx_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c commutator_Vhubx_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_becsum.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_deff.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_dip.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_rho.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_qdipol.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_qdipol_so.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c compute_ux.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c coset.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c d_matrix.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c data_structure.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_class.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_class_so.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_et_impera.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rotate_wfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c update_pot.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c run_driver.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c efermig.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c efermit.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c environ_io_stub.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c environ_pw_module.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c two_chem.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c io_rho_xml.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c loc_scdm.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c loc_scdm_k.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c newd_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c electrons.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c eqvect.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c martyna_tuckerman.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ewald.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ewald_dipole.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_capacitance.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dyn_calcavg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dyn_printavg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_hessian.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c find_group.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c forces_bp_efield.f90\n", - "\u001b[01m\u001b[Kforces_bp_efield.f90:597:43:\u001b[m\u001b[K\n", - "\n", - " 595 | CALL MPI_ALLTOALL( aux_proc, max_aux, MPI_DOUBLE_COMPLEX, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - " 596 | aux_rcv, max_aux, MPI_DOUBLE_COMPLEX, intra_bgrp_comm, ierr )\n", - " 597 | CALL MPI_ALLTOALL( aux_proc_ind, max_aux, MPI_INTEGER, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_cc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_corr.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_ew.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_hub.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c allocate_fft.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib 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-I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_rho.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c average_pp.f90\n", + "mpif90 -O3 -g 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esm.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c dynamics_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dynamics.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib 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-cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c data_structure.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_class.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_class_so.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c divide_et_impera.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rotate_wfc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c update_pot.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c run_driver.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c efermig.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c efermit.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c environ_io_stub.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c environ_pw_module.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c two_chem.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c io_rho_xml.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c loc_scdm.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c loc_scdm_k.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c newd_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c electrons.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c eqvect.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c martyna_tuckerman.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ewald.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ewald_dipole.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_capacitance.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dyn_calcavg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_dyn_printavg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_hessian.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c fcp_input.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c find_group.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c forces_bp_efield.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_cc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_corr.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_ew.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_hub.f90\n", "\u001b[01m\u001b[Kforce_hub.f90:2009:20:\u001b[m\u001b[K\n", "\n", " 1880 | CALL MYDGEMM( 'T','N',ldim, nbnd, 2*npw, 2.0_DP, dwfc, 2*npwx, spsi, &\n", @@ -2672,111 +1959,95 @@ " 2009 | wfatdbeta, nwfcU, betapsi(1,nb_s), nh(nt), 1.0_dp, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (REAL(8)/COMPLEX(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_lc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c force_us.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c oscdft_forces_subs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c forces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gcscf_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gen_at_dj.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gen_at_dy.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c get_locals.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gk_sort.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gradcorr.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c gweights.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g2_kin.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_1psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_epsi_her_apply.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_epsi_her_set.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_psi_meta.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hinit0.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hinit1.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hubbard.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_ns.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_q_aeps.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_run.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_vloc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c irrek.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c iweights.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c intersite_V.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c init_nsg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c nsg_adj.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c kpoint_grid.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c lchk_tauxk.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c make_pointlists.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c manypw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c memory_report.f90\n", - "mpif90 -O3 -g 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-I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c multable.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c n_plane_waves.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c new_ns.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c new_nsb.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c new_nsg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c new_occ.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ns_adj.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c non_scf.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c offset_atom_wfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c openfil.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c orthoatwfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c output_tau.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c para.f90\n", - "\u001b[01m\u001b[Kpara.f90:341:20:\u001b[m\u001b[K\n", - "\n", - " 260 | CALL MPI_SEND( vec, (length*nks), MPI_DOUBLE_PRECISION, 0, 17, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 341 | CALL MPI_SEND( ivec, (length*nks), MPI_INTEGER, 0, 17, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "\u001b[01m\u001b[Kpara.f90:366:23:\u001b[m\u001b[K\n", - "\n", - " 285 | CALL MPI_RECV( vec(1,nbase+1), (length*fine), MPI_DOUBLE_PRECISION, &\n", - " | \u001b[32m\u001b[K2\u001b[m\u001b[K\n", - "......\n", - " 366 | CALL MPI_RECV( ivec(1,nbase+1), (length*fine), MPI_INTEGER, &\n", - " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", - "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (INTEGER(4)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_print_energies.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_scf_energy.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_scf_potential.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_init_ions.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_init_cell.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_init_potential.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_initbase.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_clean.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_check.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_clock.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_summary.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_initialization.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_ext_forces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_int_forces.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_read_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plus_u_full.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c potinit.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c print_clock_pw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c print_ks_energies.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw_restart_new.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c punch.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_qexsd_step.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw_init_qexsd_input.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD 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plugin_init_potential.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_initbase.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_clean.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_check.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_clock.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_summary.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_initialization.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_ext_forces.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_int_forces.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plugin_read_input.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c plus_u_full.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c potinit.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c print_clock_pw.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c print_ks_energies.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw_restart_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c punch.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_qexsd_step.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw_init_qexsd_input.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw2blip.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw2casino.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pw2casino_write.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rdiagh.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c read_conf_from_file.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c read_file_new.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c remove_atomic_rho.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c report_mag.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c restart_in_electrons.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rho2zeta.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ruotaijk.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c run_pwscf.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_1psi.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_psi.f90\n", "\u001b[01m\u001b[Ks_psi.f90:256:56:\u001b[m\u001b[K\n", "\n", " 243 | qq_at(1,1,na), nhm, becp%r(ofsbeta(na)+1,1),&\n", @@ -2785,36 +2056,36 @@ " 256 | CALL DGEMM( 'N', 'N', 2 * n, m, nkb, 1.D0, vkb, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c save_in_cbands.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c save_in_electrons.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scale_h.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_kplusq.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_kup_and_kdw.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_occupations.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_rhoc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_spin_vars.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_vrs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c setlocal.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c setup.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stop_run.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_cc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_ewa.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_gradcorr.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_har.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_hub.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_knl.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_loc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_us.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_nonloc_dft.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_mgga.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stress.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c save_in_cbands.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c save_in_electrons.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c scale_h.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_kplusq.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_kup_and_kdw.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_occupations.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_rhoc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_spin_vars.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c set_vrs.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c setlocal.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c setup.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stop_run.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_cc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_ewa.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_gradcorr.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_har.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_hub.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_knl.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_loc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_us.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_nonloc_dft.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stres_mgga.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c stress.f90\n", "\u001b[01m\u001b[Kstress.f90:110:75:\u001b[m\u001b[K\n", "\n", " 110 | nspin, dfftp, g, alat, omega, sigmaxc, rho%kin_r )\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K More actual than formal arguments in procedure call at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c struct_fact.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sum_band.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c struct_fact.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sum_band.f90\n", "\u001b[01m\u001b[Ksum_band.f90:1032:30:\u001b[m\u001b[K\n", "\n", " 999 | 1.0_dp, becp%r(ofsbeta(na)+1,1), nkb, &\n", @@ -2823,19 +2094,19 @@ " 1032 | 1.0_dp, auxk1, 2*this_bgrp_nbnd, auxk2, 2*this_bgrp_nbnd, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sumkg.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sumkt.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c summary.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c symmetrize_at.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_becsum_so.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_becsum_nc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_qq_so.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c trnvecc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c usnldiag.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c v_of_rho.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vcsmd.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vcsubs.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vhpsi.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sumkg.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sumkt.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c summary.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c symmetrize_at.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_becsum_so.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_becsum_nc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c transform_qq_so.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c trnvecc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c usnldiag.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c v_of_rho.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vcsmd.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vcsubs.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vhpsi.f90\n", "\u001b[01m\u001b[Kvhpsi.f90:381:28:\u001b[m\u001b[K\n", "\n", " 378 | rvaux,ldimx, projauxr,ldimx, 0.0_dp, rtemp, ldimx)\n", @@ -2844,20 +2115,20 @@ " 381 | wfcUaux, 2*np, rtemp, ldimx, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vloc_psi.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c utils.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wfcinit.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c write_ns.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wsweight.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c weights.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ortho_wfc.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_init.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_check.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_clean.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_occ.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g_psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vhpsi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vloc_psi.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c utils.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wfcinit.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c write_ns.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wsweight.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c weights.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c ortho_wfc.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_init.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_check.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_clean.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c wannier_occ.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c g_psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c h_psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vhpsi_gpu.f90\n", "\u001b[01m\u001b[Kvhpsi_gpu.f90:158:22:\u001b[m\u001b[K\n", "\n", " 154 | vns_d(1,1,na), ldimax, &\n", @@ -2866,11 +2137,11 @@ " 158 | wfcU_d(1,offsetU(na)+1), 2*ldap, rtemp_d, ldimaxt, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vloc_psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c usnldiag_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vuspsi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sum_band_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c vloc_psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c usnldiag_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vuspsi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c sum_band_gpu.f90\n", "\u001b[01m\u001b[Ksum_band_gpu.f90:1151:30:\u001b[m\u001b[K\n", "\n", " 1117 | 1.0_dp, becp_d%r_d(ofsbeta(na)+1,1), nkb, &\n", @@ -2879,14 +2150,14 @@ " 1151 | 1.0_dp, auxk1_d, 2*this_bgrp_nbnd, auxk2_d, 2*this_bgrp_nbnd, &\n", " | \u001b[01;35m\u001b[K1\u001b[m\u001b[K\n", "\u001b[01;35m\u001b[KWarning:\u001b[m\u001b[K Type mismatch between actual argument at \u001b[01;35m\u001b[K(1)\u001b[m\u001b[K and actual argument at \u001b[32m\u001b[K(2)\u001b[m\u001b[K (COMPLEX(8)/REAL(8)).\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_paw_to_deeq_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vhub_to_deeq_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rotate_wfc_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_1psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_1psi_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c utils_gpu.f90\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_paw_to_deeq_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c add_vhub_to_deeq_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c rotate_wfc_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_1psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c hs_psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c s_1psi_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c utils_gpu.f90\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c atomic_wfc_gpu.f90\n", "ar ruv libpw.a a2fmod.o add_bfield.o add_efield.o add_dmft_occ.o add_vuspsi.o add_gatefield.o add_paw_to_deeq.o add_vhub_to_deeq.o addusdens.o addusforce.o addusstress.o allocate_fft.o allocate_locpot.o allocate_nlpot.o allocate_wfc.o atomic_rho.o atomic_wfc.o atomic_wfc_mod.o average_pp.o acfdt_in_pw.o newd.o beef.o bp_mod.o bp_c_phase.o bp_strings.o buffers.o c_bands.o c_phase_field.o orbm_kubo.o cdiagh.o clean_pw.o close_files.o commutator_Hx_psi.o commutator_Vhubx_psi.o compute_becsum.o compute_deff.o compute_dip.o compute_rho.o compute_qdipol.o compute_qdipol_so.o compute_ux.o coset.o Coul_cut_2D.o d_matrix.o data_structure.o divide_class.o divide_class_so.o divide_et_impera.o rotate_wfc.o run_driver.o dynamics_module.o efermig.o efermit.o electrons.o environ_pw_module.o eqvect.o esm.o esm_common_mod.o esm_ewald_mod.o esm_force_mod.o esm_hartree_mod.o esm_local_mod.o esm_stres_mod.o ewald.o ewald_dipole.o extfield.o exx_base.o exx_band.o exx.o fcp_capacitance.o fcp_dyn_calcavg.o fcp_dyn_printavg.o fcp_dynamics.o fcp_hessian.o fcp_input.o fcp_module.o fcp_relaxation.o find_group.o forces_bp_efield.o force_cc.o force_corr.o force_ew.o force_hub.o force_lc.o force_us.o forces.o g_psi.o g_psi_mod.o gcscf_input.o gcscf_module.o gen_at_dj.o gen_at_dy.o get_locals.o gk_sort.o gradcorr.o gweights.o g2_kin.o hs_psi.o hs_1psi.o h_epsi_her_apply.o h_epsi_her_set.o h_psi.o h_psi_meta.o hinit0.o hinit1.o hubbard.o init_ns.o init_q_aeps.o init_run.o init_us_2.o init_vloc.o input.o io_rho_xml.o irrek.o iweights.o intersite_V.o init_nsg.o nsg_adj.o start_k.o kpoint_grid.o lchk_tauxk.o ldaU.o make_pointlists.o manypw.o martyna_tuckerman.o memory_report.o mix_rho.o move_ions.o multable.o n_plane_waves.o new_ns.o new_nsb.o new_nsg.o new_occ.o ns_adj.o non_scf.o offset_atom_wfc.o openfil.o orthoatwfc.o output_tau.o para.o paw_exx.o paw_init.o paw_onecenter.o paw_symmetry.o plugin_print_energies.o plugin_scf_energy.o plugin_scf_potential.o plugin_init_ions.o plugin_init_cell.o plugin_init_potential.o plugin_initbase.o plugin_clean.o plugin_check.o plugin_clock.o plugin_summary.o plugin_initialization.o plugin_ext_forces.o plugin_int_forces.o plugin_read_input.o plus_u_full.o potinit.o print_clock_pw.o print_ks_energies.o punch.o pw_restart_new.o add_qexsd_step.o pw_init_qexsd_input.o pwcom.o pw2blip.o pw2casino.o pw2casino_write.o rdiagh.o read_conf_from_file.o read_file_new.o realus.o remove_atomic_rho.o report_mag.o restart_in_electrons.o rho2zeta.o rism_module.o ruotaijk.o run_pwscf.o s_1psi.o s_psi.o save_in_cbands.o save_in_electrons.o scale_h.o loc_scdm.o loc_scdm_k.o scf_mod.o set_kplusq.o set_kup_and_kdw.o set_occupations.o set_rhoc.o set_spin_vars.o set_vrs.o setlocal.o setup.o scissor.o sic.o stop_run.o stres_cc.o stres_ewa.o stres_gradcorr.o stres_har.o stres_hub.o stres_knl.o stres_loc.o stres_us.o stres_nonloc_dft.o stres_mgga.o stress.o struct_fact.o sum_band.o sumkg.o sumkt.o summary.o symme.o symm_base.o symmetrize_at.o tetra.o transform_becsum_so.o transform_becsum_nc.o transform_qq_so.o trnvecc.o two_chem.o update_pot.o us_exx.o usnldiag.o v_of_rho.o vcsmd.o vcsubs.o vhpsi.o vloc_psi.o utils.o xdm_dispersion.o wfcinit.o write_ns.o wsweight.o weights.o ortho_wfc.o wannier_init.o wannier_check.o wannier_clean.o wannier_occ.o oscdft_input.o oscdft_context.o oscdft_base.o oscdft_enums.o oscdft_indices.o oscdft_wavefunction.o oscdft_wavefunction_subs.o oscdft_functions.o oscdft_occupations.o oscdft_wfcO.o oscdft_forces.o oscdft_forces_subs.o g_psi_mod_gpu.o g_psi_gpu.o h_psi_gpu.o vhpsi_gpu.o s_psi_gpu.o vloc_psi_gpu.o pwcom_gpu.o scf_mod_gpu.o usnldiag_gpu.o add_vuspsi_gpu.o sum_band_gpu.o newd_gpu.o add_paw_to_deeq_gpu.o add_vhub_to_deeq_gpu.o rotate_wfc_gpu.o hs_1psi_gpu.o hs_psi_gpu.o s_1psi_gpu.o utils_gpu.o atomic_wfc_gpu.o oscdft_wavefunction_subs_gpu.o oscdft_wfcO_gpu.o oscdft_functions_gpu.o additional_cusolver_subs.o\n", "ar: `u' modifier ignored since `D' is the default (see `U')\n", "ar: creating libpw.a\n", @@ -3182,65 +2453,48 @@ "make[2]: Entering directory '/content/q-e/PW/src'\n", "if test -n \"\" ; then \\\n", "( cd ../.. ; make || exit 1 ) ; fi\n", - "mpif90 -O3 -g -fallow-argument-mismatch -fopenmp -cpp -fopenmp -D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwscf.f90\n", - "mpif90 -g -pthread -fopenmp -o pw.x \\\n", - " pwscf.o libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_gnu_thread -lmkl_core \n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_gamma.o): in function `ppcg_gamma_':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_gamma.f90:963: undefined reference to `descinit_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_gamma.o): in function `cholqr_dmat':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_gamma.f90:966: undefined reference to `pdpotrf_'\n", - "/usr/bin/ld: /content/q-e/KS_Solvers/PPCG/ppcg_gamma.f90:975: undefined reference to `pdtrtri_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_k.o): in function `ppcg_k_':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_k.f90:923: undefined reference to `descinit_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_k.o): in function `cholqr_dmat':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_k.f90:926: undefined reference to `pzpotrf_'\n", - "/usr/bin/ld: /content/q-e/KS_Solvers/PPCG/ppcg_k.f90:935: undefined reference to `pztrtri_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_gamma_gpu.o): in function `ppcg_gamma_gpu_':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_gamma_gpu.f90:1100: undefined reference to `descinit_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_gamma_gpu.o): in function `cholqr_dmat':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_gamma_gpu.f90:1103: undefined reference to `pdpotrf_'\n", - "/usr/bin/ld: /content/q-e/KS_Solvers/PPCG/ppcg_gamma_gpu.f90:1112: undefined reference to `pdtrtri_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_k_gpu.o): in function `ppcg_k_gpu_':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_k_gpu.f90:1207: undefined reference to `descinit_'\n", - "/usr/bin/ld: ../../KS_Solvers/libks_solvers.a(ppcg_k_gpu.o): in function `cholqr_dmat':\n", - "/content/q-e/KS_Solvers/PPCG/ppcg_k_gpu.f90:1210: undefined reference to `pzpotrf_'\n", - "/usr/bin/ld: /content/q-e/KS_Solvers/PPCG/ppcg_k_gpu.f90:1219: undefined reference to `pztrtri_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(la_helper.o): in function `laxlib_start_drv_':\n", - "/content/q-e/LAXlib/la_helper.f90:250: undefined reference to `blacs_gridinit_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(cdiaghg.o): in function `laxlib_pcdiaghg_':\n", - "/content/q-e/LAXlib/cdiaghg.f90:512: undefined reference to `descinit_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/cdiaghg.f90:519: undefined reference to `pzpotrf_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/cdiaghg.f90:542: undefined reference to `pztrtri_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(rdiaghg.o): in function `laxlib_prdiaghg_':\n", - "/content/q-e/LAXlib/rdiaghg.f90:487: undefined reference to `descinit_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/rdiaghg.f90:493: undefined reference to `pdpotrf_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/rdiaghg.f90:513: undefined reference to `pdtrtri_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(dspev_drv.o): in function `__dspev_module_MOD_pdsyevd_drv':\n", - "/content/q-e/LAXlib/dspev_drv.f90:652: undefined reference to `descinit_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/dspev_drv.f90:725: undefined reference to `pdsyevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/dspev_drv.f90:735: undefined reference to `pdsyevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/dspev_drv.f90:725: undefined reference to `pdsyevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/dspev_drv.f90:735: undefined reference to `pdsyevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/dspev_drv.f90:735: undefined reference to `pdsyevd_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(dspev_drv.o):/content/q-e/LAXlib/dspev_drv.f90:725: more undefined references to `pdsyevd_' follow\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(zhpev_drv.o): in function `__zhpev_module_MOD_pzheevd_drv':\n", - "/content/q-e/LAXlib/zhpev_drv.f90:1474: undefined reference to `descinit_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/zhpev_drv.f90:1549: undefined reference to `pzheevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/zhpev_drv.f90:1562: undefined reference to `pzheevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/zhpev_drv.f90:1549: undefined reference to `pzheevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/zhpev_drv.f90:1562: undefined reference to `pzheevd_'\n", - "/usr/bin/ld: /content/q-e/LAXlib/zhpev_drv.f90:1562: undefined reference to `pzheevd_'\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(zhpev_drv.o):/content/q-e/LAXlib/zhpev_drv.f90:1549: more undefined references to `pzheevd_' follow\n", - "/usr/bin/ld: /content/q-e//LAXlib/libqela.a(mp_diag.o): in function `__laxlib_processors_grid_MOD_laxlib_end_drv':\n", - "/content/q-e/LAXlib/mp_diag.f90:57: undefined reference to `blacs_gridexit_'\n", - "collect2: error: ld returned 1 exit status\n", - "make[2]: *** [Makefile:309: pw.x] Error 1\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../../dft-d3/ -c pwscf.f90\n", + "mpif90 -g -o pw.x \\\n", + " pwscf.o libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin; ln -fs ../PW/src/pw.x . ; \\\n", + " ln -fs ../PW/src/pw.x dist.x ; ln -fs ../PW/src/pw.x manypw.x ; )\n", "make[2]: Leaving directory '/content/q-e/PW/src'\n", - "make[1]: *** [Makefile:9: pw] Error 1\n", + "( cd tools ; make all || exit 1 )\n", + "make[2]: Entering directory '/content/q-e/PW/tools'\n", + "if test -n \"\" ; then \\\n", + "( cd ../.. ; make || exit 1 ) ; fi\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c ev.f90\n", + "mpif90 -g -o ev.x \\\n", + "\tev.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/ev.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c kpoints.f90\n", + "mpif90 -g -o kpoints.x \\\n", + "\tkpoints.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/kpoints.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c pwi2xsf.f90\n", + "mpif90 -g -o pwi2xsf.x \\\n", + "\tpwi2xsf.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/pwi2xsf.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c ibrav2cell.f90\n", + "mpif90 -g -o ibrav2cell.x \\\n", + "\tibrav2cell.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/ibrav2cell.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c cell2ibrav.f90\n", + "mpif90 -g -o cell2ibrav.x \\\n", + "\tcell2ibrav.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/cell2ibrav.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c scan_ibrav.f90\n", + "mpif90 -g -o scan_ibrav.x \\\n", + "\tscan_ibrav.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/scan_ibrav.x . )\n", + "mpif90 -O3 -g -fallow-argument-mismatch -cpp -D__FFTW3 -I/content/q-e//external/devxlib/src -I. -I/content/q-e//include -I/content/q-e//upflib -I/content/q-e//XClib -I/content/q-e//Modules -I/content/q-e//FFTXlib/src -I/content/q-e//LAXlib -I/content/q-e//UtilXlib -I/content/q-e//MBD -I/content/q-e//KS_Solvers -I../src -I../../dft-d3/ -c rism1d.f90\n", + "mpif90 -g -o rism1d.x \\\n", + "\trism1d.o ../src/libpw.a ../../KS_Solvers/libks_solvers.a ../../dft-d3/libdftd3qe.a /content/q-e//Modules/libqemod.a /content/q-e//upflib/libupf.a /content/q-e//XClib/xc_lib.a /content/q-e//FFTXlib/src/libqefft.a /content/q-e//LAXlib/libqela.a /content/q-e//UtilXlib/libutil.a /content/q-e//MBD/libmbd.a -L/content/q-e//external/devxlib/src -ldevXlib -lfftw3 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \n", + "( cd ../../bin ; ln -fs ../PW/tools/rism1d.x . )\n", + "make[2]: Leaving directory '/content/q-e/PW/tools'\n", "make[1]: Leaving directory '/content/q-e/PW'\n", - "make: *** [Makefile:71: pw] Error 1\n", - "CPU times: user 5.2 s, sys: 675 ms, total: 5.87 s\n", - "Wall time: 10min 14s\n" + "CPU times: user 5.74 s, sys: 727 ms, total: 6.46 s\n", + "Wall time: 9min 43s\n" ] } ] @@ -3256,12 +2510,12 @@ ], "metadata": { "id": "-r8cV1GmNUxu", - "outputId": "6e0506c3-6d5a-4cc9-876b-dd5c4831ef08", + "outputId": "936206c4-8bee-4959-84f9-afa2065d42bf", "colab": { "base_uri": "https://localhost:8080/" } }, - "execution_count": 2, + "execution_count": 3, "outputs": [ { "output_type": "stream", @@ -3276,14 +2530,14 @@ " cython-doc python3-numpy\n", "The following NEW packages will be installed:\n", " cython3 libxc-dev libxc9 python3-mpi4py\n", - "0 upgraded, 4 newly installed, 0 to remove and 25 not upgraded.\n", + "0 upgraded, 4 newly installed, 0 to remove and 18 not upgraded.\n", "Need to get 13.7 MB of archives.\n", "After this operation, 49.6 MB of additional disk space will be used.\n", "Get:1 http://archive.ubuntu.com/ubuntu jammy/universe amd64 cython3 amd64 0.29.28-1ubuntu3 [1,336 kB]\n", "Get:2 http://archive.ubuntu.com/ubuntu jammy/universe amd64 libxc9 amd64 5.1.7-1ubuntu1 [3,900 kB]\n", "Get:3 http://archive.ubuntu.com/ubuntu jammy/universe amd64 libxc-dev amd64 5.1.7-1ubuntu1 [8,038 kB]\n", "Get:4 http://archive.ubuntu.com/ubuntu jammy/universe amd64 python3-mpi4py amd64 3.1.3-1build2 [465 kB]\n", - "Fetched 13.7 MB in 2s (7,564 kB/s)\n", + "Fetched 13.7 MB in 2s (7,902 kB/s)\n", "Selecting previously unselected package cython3.\n", "(Reading database ... 121133 files and directories currently installed.)\n", "Preparing to unpack .../cython3_0.29.28-1ubuntu3_amd64.deb ...\n", @@ -3302,17 +2556,17 @@ "Setting up libxc9:amd64 (5.1.7-1ubuntu1) ...\n", "Setting up libxc-dev (5.1.7-1ubuntu1) ...\n", "Processing triggers for libc-bin (2.35-0ubuntu3.1) ...\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n", - "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_0.so.3 is not a symbolic link\n", "\n", "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc.so.2 is not a symbolic link\n", "\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_5.so.3 is not a symbolic link\n", + "\n", "/sbin/ldconfig.real: /usr/local/lib/libtbbmalloc_proxy.so.2 is not a symbolic link\n", "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbb.so.12 is not a symbolic link\n", "\n", - "/sbin/ldconfig.real: /usr/local/lib/libtbbbind_2_0.so.3 is not a symbolic link\n", + "/sbin/ldconfig.real: /usr/local/lib/libtbbbind.so.3 is not a symbolic link\n", "\n" ] } @@ -3323,7 +2577,7 @@ "source": [ "%%time\n", "import os\n", - "os.chdir('qmcpack/build')\n", + "os.chdir('/content/qmcpack/build')\n", "!cmake .." ], "metadata": { @@ -3331,9 +2585,9 @@ "colab": { "base_uri": "https://localhost:8080/" }, - "outputId": "ed8d648b-1a18-4044-d9c9-14d14ac5e299" + "outputId": "a1f2ab8b-0ac0-4cde-9942-b209588b27f9" }, - "execution_count": 3, + "execution_count": 5, "outputs": [ { "output_type": "stream", @@ -3446,7 +2700,7 @@ "-- Ready to parse QMCPACK source tree\n", "\u001b[0msed supports -E\u001b[0m\n", "\u001b[0mGit branch: develop\u001b[0m\n", - "\u001b[0mGit commit hash: b304904cca47ce861c7d4c11d8e76e6b2f735979\u001b[0m\n", + "\u001b[0mGit commit hash: 6f7eefeb33f860f99e6a91ab27d0584ca8b6fae9\u001b[0m\n", "-- Performing Test ISNAN_WORKS\n", "-- Performing Test ISNAN_WORKS - Success\n", "-- ppconvert enabled.\n", @@ -3459,11 +2713,11 @@ "\u001b[0mAdding system tests for QMCPACK\u001b[0m\n", "\u001b[0mAdding example tests for QMCPACK\u001b[0m\n", "\u001b[0mAdding Nexus tests\u001b[0m\n", - "-- Configuring done (39.1s)\n", - "-- Generating done (0.5s)\n", + "-- Configuring done (41.5s)\n", + "-- Generating done (0.6s)\n", "-- Build files have been written to: /content/qmcpack/build\n", - "CPU times: user 320 ms, sys: 39 ms, total: 358 ms\n", - "Wall time: 40 s\n" + "CPU times: user 392 ms, sys: 49 ms, total: 441 ms\n", + "Wall time: 42.5 s\n" ] } ] @@ -3479,155 +2733,155 @@ "colab": { "base_uri": "https://localhost:8080/" }, - "outputId": "972f2901-9b2f-469a-ad50-fe602e820765" + "outputId": "75753c81-8e38-4277-bf66-b4b9d770c2ce" }, - "execution_count": 4, + "execution_count": 6, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ - "[ 0%] \u001b[32mBuilding CXX object src/Platforms/Host/CMakeFiles/platform_host_runtime.dir/sysutil.cpp.o\u001b[0m\n", "[ 0%] \u001b[32mBuilding CXX object src/Platforms/CPU/CMakeFiles/platform_cpu_runtime.dir/math.cpp.o\u001b[0m\n", + "[ 0%] \u001b[32mBuilding CXX object src/Platforms/Host/CMakeFiles/platform_host_runtime.dir/sysutil.cpp.o\u001b[0m\n", "[ 0%] \u001b[32m\u001b[1mLinking CXX static library libplatform_cpu_runtime.a\u001b[0m\n", "[ 0%] Built target platform_cpu_runtime\n", - "[ 0%] \u001b[32mBuilding CXX object src/Utilities/CMakeFiles/cxx_helpers.dir/ModernStringUtils.cpp.o\u001b[0m\n", "[ 1%] \u001b[32mBuilding CXX object 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object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_EstimatorManagerInput.cpp.o\u001b[0m\n", "[ 81%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_ScalarEstimatorInputs.cpp.o\u001b[0m\n", @@ -4108,8 +3362,8 @@ "[ 82%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_PerParticleHamiltonianLogger.cpp.o\u001b[0m\n", "[ 82%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_EstimatorManagerCrowd.cpp.o\u001b[0m\n", "[ 83%] \u001b[32mBuilding CXX object src/QMCDrivers/CMakeFiles/qmcdriver.dir/WFOpt/OutputMatrix.cpp.o\u001b[0m\n", - "[ 83%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_MagnetizationDensityInput.cpp.o\u001b[0m\n", "[ 83%] \u001b[32mBuilding CXX object src/QMCDrivers/CMakeFiles/qmcdriver.dir/WFOpt/WFOptDriverInput.cpp.o\u001b[0m\n", + "[ 83%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_MagnetizationDensityInput.cpp.o\u001b[0m\n", "[ 83%] \u001b[32mBuilding CXX object src/QMCDrivers/CMakeFiles/qmcdriver.dir/WFOpt/GradientTestInput.cpp.o\u001b[0m\n", "[ 83%] \u001b[32mBuilding CXX object src/QMCDrivers/CMakeFiles/qmcdriver.dir/WFOpt/GradientTest.cpp.o\u001b[0m\n", "[ 83%] \u001b[32mBuilding CXX object src/Estimators/tests/CMakeFiles/test_estimators.dir/test_MagnetizationDensity.cpp.o\u001b[0m\n", @@ -4166,8 +3420,8 @@ "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/CMakeFiles/qmcdriver.dir/LMYEngineInterface/LMYE_QMCCostFunctionBatched.cpp.o\u001b[0m\n", "[ 91%] \u001b[32m\u001b[1mLinking CXX static library libqmcdriver.a\u001b[0m\n", "[ 91%] Built target qmcdriver\n", - "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers.dir/SetupPools.cpp.o\u001b[0m\n", "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_drivers.dir/test_TauParams.cpp.o\u001b[0m\n", + "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers.dir/SetupPools.cpp.o\u001b[0m\n", "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_drivers.dir/test_vmc.cpp.o\u001b[0m\n", "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers.dir/test_Crowd.cpp.o\u001b[0m\n", "[ 91%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_drivers.dir/test_dmc.cpp.o\u001b[0m\n", @@ -4199,8 +3453,8 @@ "[ 95%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers_mpi.dir/SetupPools.cpp.o\u001b[0m\n", "[ 95%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers.dir/test_WFOptDriverInput.cpp.o\u001b[0m\n", "[ 95%] \u001b[32m\u001b[1mLinking CXX executable test_new_drivers\u001b[0m\n", - "[ 95%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers_mpi.dir/test_WalkerControl.cpp.o\u001b[0m\n", "[ 95%] Built target test_new_drivers\n", + "[ 95%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers_mpi.dir/test_WalkerControl.cpp.o\u001b[0m\n", "[ 95%] \u001b[32mBuilding CXX object src/QMCDrivers/tests/CMakeFiles/test_new_drivers_mpi.dir/test_QMCDriverNew.cpp.o\u001b[0m\n", "[ 95%] \u001b[32mBuilding CXX object src/QMCApp/CMakeFiles/qmc.dir/QMCAppBase.cpp.o\u001b[0m\n", "[ 96%] \u001b[32mBuilding CXX object src/QMCApp/CMakeFiles/qmc.dir/QMCMain.cpp.o\u001b[0m\n", @@ -4225,8 +3479,8 @@ "[100%] \u001b[32m\u001b[1mLinking CXX executable test_tools\u001b[0m\n", "[100%] Built target qmcfinitesize\n", "[100%] Built target test_tools\n", - "CPU times: user 22.2 s, sys: 2.99 s, total: 25.2 s\n", - "Wall time: 47min 43s\n" + "CPU times: user 27.7 s, sys: 3.43 s, total: 31.1 s\n", + "Wall time: 51min 24s\n" ] } ] @@ -4238,18 +3492,18 @@ ], "metadata": { "id": "PWb5jOGJbDmN", - "outputId": "d145ce00-df60-4c37-872a-cf2e2be358f9", + "outputId": "1d8ee087-623a-4f29-8c89-c8f2426d6f76", "colab": { "base_uri": "https://localhost:8080/" } }, - "execution_count": 10, + "execution_count": 7, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ - "/content/qmcpack/external_codes/quantum_espresso\n" + "/content/qmcpack/build\n" ] } ] @@ -4259,5022 +3513,5050 @@ "source": [ "import os\n", "os.chdir('/content/qmcpack/external_codes/quantum_espresso')\n", - "!./download_and_patch_qe6.3.sh" + "!./download_and_patch_qe7.0.sh" ], "metadata": { "id": "4QgdG6AMxReT", "colab": { "base_uri": "https://localhost:8080/" }, - "outputId": "8e9d34a8-2c70-436e-8491-ecf854aaec1e" + "outputId": "cc8639ac-79db-4400-8c71-c30bc800b0fa" }, - "execution_count": 11, + "execution_count": 8, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ "\u001b[1;30;43mStreaming output truncated to the last 5000 lines.\u001b[0m\n", - "q-e-qe-6.3/GUI/Guib/doc/diagrams/PWgui.png\n", - "q-e-qe-6.3/GUI/Guib/doc/diagrams/myGUI.dia\n", - "q-e-qe-6.3/GUI/Guib/doc/diagrams/myGUI.png\n", - 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"q-e-qe-7.0/upflib/upf_kinds.h\n", + "q-e-qe-7.0/upflib/upf_parallel_include.f90\n", + "q-e-qe-7.0/upflib/upf_params.f90\n", + "q-e-qe-7.0/upflib/upf_spinorb.f90\n", + "q-e-qe-7.0/upflib/upf_to_internal.f90\n", + "q-e-qe-7.0/upflib/upf_utils.f90\n", + "q-e-qe-7.0/upflib/upfconv.f90\n", + "q-e-qe-7.0/upflib/uspp.f90\n", + "q-e-qe-7.0/upflib/uspp_data.f90\n", + "q-e-qe-7.0/upflib/virtual_v2.f90\n", + "q-e-qe-7.0/upflib/write_upf_new.f90\n", + "q-e-qe-7.0/upflib/xmltools.f90\n", + "q-e-qe-7.0/upflib/ylmr2.f90\n", + "q-e-qe-7.0/upflib/ylmr2_gpu.f90\n", + "patching file CMakeLists.txt\n", + "patching file PP/CMakeLists.txt\n", "patching file PP/src/Makefile\n", "patching file PP/src/pw2qmcpack.f90\n", - "--- SUCCESS: qe-6.3 patched for pw2qmcpack converter\n", - "There are two ways to build\n", - "1) if your system already has HDF5 installed with Fortran, use the --with-hdf5 configuration option.\n", - " Example configure: ./configure --with-hdf5=path_to_hdf5_include_and_lib\n", - " Currently HDF5 support in QE itself is preliminary. To enable use of pw2qmcpack\n", - " but use the old non-HDF5 I/O within QE, replace '-D__HDF5' with '-D__HDF5_C' in make.inc.\n", - "2) if your system has HDF5 with C only, manually edit make.inc by adding '-D__HDF5_C -DH5_USE_16_API'\n", - " in 'DFLAGS' and provide include and library path in 'IFLAGS' and 'HDF5_LIB'\n" + "patching file UtilXlib/CMakeLists.txt\n", + "patching file UtilXlib/Makefile\n", + "patching file UtilXlib/esh5_interfaces.c\n", + "patching file install/configure\n", + "--- SUCCESS: qe-7.0 patched for pw2qmcpack converter\n", + "Recommend building QE via [CMake](https://gitlab.com/QEF/q-e/-/wikis/Developers/CMake-build-system).\n", + " Require Fortran enabled HDF5. HDF5 has been turned on by default.\n", + " mkdir build_mpi\n", + " cd build_mpi\n", + " cmake -DCMAKE_C_COMPILER=mpicc -DCMAKE_Fortran_COMPILER=mpif90 ..\n", + " make -j 16\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "!ls" + ], + "metadata": { + "id": "89ahT_tNbLSH", + "outputId": "d4b8fccc-7380-4202-c02a-e3ddc761fa80", + "colab": { + "base_uri": "https://localhost:8080/" + } + }, + "execution_count": 11, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "add_pw2qmcpack_to_qe-6.3.diff\t build_qe_olcf_summit.sh\tdownload_and_patch_qe7.0.sh\n", + "add_pw2qmcpack_to_qe-6.4.1.diff download_and_patch_qe6.3.sh\tqe-7.0\n", + "add_pw2qmcpack_to_qe-6.4.diff\t download_and_patch_qe6.4.1.sh\tqe-7.0.tar.gz\n", + "add_pw2qmcpack_to_qe-6.7.0.diff download_and_patch_qe6.4.sh\tREADME\n", + "add_pw2qmcpack_to_qe-6.8.diff\t download_and_patch_qe6.7.0.sh\n", + "add_pw2qmcpack_to_qe-7.0.diff\t download_and_patch_qe6.8.sh\n" ] } ] @@ -9283,12 +8565,12 @@ "cell_type": "code", "source": [ "import os\n", - "os.chdir('/content/qmcpack/external_codes/quantum_espresso/qe-6.3')" + "os.chdir('/content/qmcpack/external_codes/quantum_espresso/qe-7.0')" ], "metadata": { "id": "6F9WmSUtbKx5" }, - "execution_count": 15, + "execution_count": 12, "outputs": [] }, { @@ -9298,17 +8580,25 @@ ], "metadata": { "id": "GBhim6i_bKvn", - "outputId": "b51592cd-6506-4a84-d42c-272f0cee2284", + "outputId": "0a5e961e-5341-49ad-f565-4fd562295b49", "colab": { "base_uri": "https://localhost:8080/" } }, - "execution_count": 16, + "execution_count": 13, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ + "\rdirectory LAXlib : ok\rdirectory FFTXlib : ok\n", + "WARNING! dependencies not found in directory UtilXlib:\n", + "# some_file.o: @some_module@ \n", + "esh5_interfaces.o : @hdf5.h@\n", + "esh5_interfaces.o : @hdf5_hl.h@\n", + "File UtilXlib/make.depend is broken\n", + "directory QEHeat/src : ok\n", + "directory ACFDT/src : not present in /content/qmcpack/external_codes/quantum_espresso/qe-7.0/install\n", "checking build system type... x86_64-pc-linux-gnu\n", "checking ARCH... x86_64\n", "checking setting AR... ... ar\n", @@ -9321,61 +8611,35 @@ "checking for suffix of object files... o\n", "checking whether we are using the GNU Fortran compiler... yes\n", "checking whether gfortran accepts -g... yes\n", - "checking for gcc... gcc\n", - "checking whether we are using the GNU C compiler... yes\n", - "checking whether gcc accepts -g... yes\n", - "checking for gcc option to accept ISO C89... none needed\n", - "checking whether we are using the GNU Fortran compiler... (cached) yes\n", - "checking whether gfortran accepts -g... (cached) yes\n", - "checking for Fortran flag to compile .f90 files... none\n", + "checking for mpiifort... no\n", "checking for mpif90... mpif90\n", "checking whether we are using the GNU Fortran compiler... yes\n", "checking whether mpif90 accepts -g... yes\n", "checking version of mpif90... gfortran 11.4\n", + "checking for Fortran flag to compile .f90 files... none\n", "setting F90... gfortran\n", "setting MPIF90... mpif90\n", - "checking whether we are using the GNU C compiler... (cached) yes\n", - "checking whether gcc accepts -g... (cached) yes\n", - "checking for gcc option to accept ISO C89... (cached) none needed\n", - "setting CC... gcc\n", + "checking for cc... cc\n", + "checking whether we are using the GNU C compiler... yes\n", + "checking whether cc accepts -g... yes\n", + "checking for cc option to accept ISO C89... none needed\n", + "setting CC... cc\n", "setting CFLAGS... -O3\n", - "checking for gfortran... gfortran\n", - "checking whether we are using the GNU Fortran 77 compiler... yes\n", - "checking whether gfortran accepts -g... yes\n", - "setting F77... gfortran\n", "using F90... gfortran\n", - "setting FFLAGS... -O3 -g\n", - "setting F90FLAGS... $(FFLAGS) -x f95-cpp-input\n", + "setting FFLAGS... -O3 -g -fallow-argument-mismatch\n", + "setting F90FLAGS... $(FFLAGS) -cpp\n", "setting FFLAGS_NOOPT... -O0 -g\n", "setting CPP... cpp\n", - "setting CPPFLAGS... -P -traditional\n", + "setting CPPFLAGS... -P -traditional -Uvector\n", "setting LD... mpif90\n", "setting LDFLAGS... -g\n", "checking whether make sets $(MAKE)... yes\n", "checking whether Fortran files must be preprocessed... no\n", + "checking whether we are using the GNU Fortran 77 compiler... yes\n", + "checking whether gfortran accepts -g... yes\n", "checking for library containing dgemm... -lmkl_gf_lp64\n", "setting BLAS_LIBS... -lmkl_gf_lp64 -lmkl_sequential -lmkl_core\n", - "checking for library containing dspev... none required\n", - "checking how to run the C preprocessor... gcc -E\n", - "checking for grep that handles long lines and -e... /usr/bin/grep\n", - "checking for egrep... /usr/bin/grep -E\n", - "checking for ANSI C header files... yes\n", - "checking for sys/types.h... yes\n", - "checking for sys/stat.h... yes\n", - "checking for stdlib.h... yes\n", - "checking for string.h... yes\n", - "checking for memory.h... yes\n", - "checking for strings.h... yes\n", - "checking for inttypes.h... yes\n", - "checking for stdint.h... yes\n", - "checking for unistd.h... yes\n", - "checking FFT... checking for DftiComputeForward in -lmkl_intel_lp64... yes\n", - "checking for /opt/intel/Compiler/*/*/mkl/include/mkl_dfti.f90... no\n", - "checking for /opt/intel/mkl/*/include/mkl_dfti.f90... no\n", - "checking for /opt/intel/mkl*/include/mkl_dfti.f90... no\n", - "checking for /include/mkl_dfti.f90... no\n", - "checking for library containing dfftw_execute_dft... -lfftw3\n", - " -lfftw3 \n", + "checking FFT... \n", "checking MASS... \n", "checking for library containing mpi_init... none required\n", "checking for library containing pdgemr2d... no\n", @@ -9389,15 +8653,15 @@ "checking for ranlib... ranlib\n", "checking for wget... wget -O\n", "setting WGET... wget -O\n", - "setting DFLAGS... -D__FFTW3 -D__MPI\n", - "setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I$(TOPDIR)/S3DE/iotk/include/\n", + "setting DFLAGS... -D__DFTI -D__MPI\n", + "setting IFLAGS... -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude -I/opt/intel/mkl/include\n", "configure: creating ./config.status\n", "config.status: creating install/make_lapack.inc\n", "config.status: creating include/configure.h\n", "config.status: creating make.inc\n", "config.status: creating configure.msg\n", "config.status: creating install/make_wannier90.inc\n", - "config.status: creating include/c_defs.h\n", + "config.status: creating include/qe_cdefs.h\n", "--------------------------------------------------------------------\n", "ESPRESSO can take advantage of several optimized numerical libraries\n", "(essl, fftw, mkl...). This configure script attempts to find them,\n", @@ -9407,8 +8671,10 @@ "The following libraries have been found:\n", " BLAS_LIBS= -lmkl_gf_lp64 -lmkl_sequential -lmkl_core\n", " LAPACK_LIBS=\n", - " FFT_LIBS= -lfftw3 \n", + " FFT_LIBS=\n", " HDF5_LIBS=\n", + " \n", + "\n", "Please check if this is what you expect.\n", "\n", "If any libraries are missing, you may specify a list of directories\n", @@ -9432,47 +8698,32 @@ ], "metadata": { "id": "Mifx2wClbKtV", - "outputId": "693f0a65-9684-4159-fce4-a25cca381886", + "outputId": "7ed31bda-381a-45b6-82c5-a94302e4fc13", "colab": { "base_uri": "https://localhost:8080/" } }, - "execution_count": 18, + "execution_count": 14, "outputs": [ { "output_type": "stream", "name": "stdout", "text": [ - "basisset.py\t\t pyscf_analyzer.py\n", - "bundle.py\t\t pyscf_input.py\n", - "debug.py\t\t pyscf_sim.py\n", - "developer.py\t\t qmcpack_analyzer_base.py\n", - "execute.py\t\t qmcpack_analyzer.py\n", - "fileio.py\t\t qmcpack_converters.py\n", - "gamess_analyzer.py\t qmcpack_input.py\n", - "gamess_input.py\t\t qmcpack_method_analyzers.py\n", - "gamess.py\t\t qmcpack_property_analyzers.py\n", - "gaussian_process.py\t qmcpack.py\n", - "generic.py\t\t qmcpack_quantity_analyzers.py\n", - "grid_functions.py\t qmcpack_result_analyzers.py\n", - "hdfreader.py\t\t quantum_package_analyzer.py\n", - "machines.py\t\t quantum_package_input.py\n", - "memory.py\t\t quantum_package.py\n", - "nexus_base.py\t\t rmg_analyzer.py\n", - "nexus.py\t\t rmg_input.py\n", - "numerics.py\t\t rmg.py\n", - "observables.py\t\t simulation.py\n", - "periodic_table.py\t structure.py\n", - "physical_system.py\t superstring.py\n", - "plotting.py\t\t template_simulation.py\n", - "project_manager.py\t testing.py\n", - "pseudopotential.py\t unit_converter.py\n", - "pwscf_analyzer.py\t utilities.py\n", - "pwscf_data_reader.py\t vasp_analyzer.py\n", - "pwscf_input.py\t\t vasp_input.py\n", - "pwscf_postprocessors.py vasp.py\n", - "pwscf.py\t\t versions.py\n", - "__pycache__\t\t xmlreader.py\n" + "basisset.py\t nexus_base.py\t pyscf_analyzer.py\t\t rmg_analyzer.py\n", + "bundle.py\t nexus.py\t\t pyscf_input.py\t\t rmg_input.py\n", + "debug.py\t numerics.py\t pyscf_sim.py\t\t rmg.py\n", + "developer.py\t observables.py\t qmcpack_analyzer_base.py\t simulation.py\n", + "execute.py\t periodic_table.py\t qmcpack_analyzer.py\t structure.py\n", + "fileio.py\t physical_system.py qmcpack_converters.py\t superstring.py\n", + "gamess_analyzer.py plotting.py\t qmcpack_input.py\t\t template_simulation.py\n", + "gamess_input.py project_manager.py qmcpack_method_analyzers.py testing.py\n", + "gamess.py\t pseudopotential.py qmcpack_property_analyzers.py unit_converter.py\n", + "gaussian_process.py pwscf_analyzer.py\t qmcpack.py\t\t utilities.py\n", + "generic.py\t pwscf_data_reader.py qmcpack_quantity_analyzers.py vasp_analyzer.py\n", + "grid_functions.py pwscf_input.py\t qmcpack_result_analyzers.py vasp_input.py\n", + "hdfreader.py\t pwscf_postprocessors.py quantum_package_analyzer.py vasp.py\n", + "machines.py\t pwscf.py\t\t quantum_package_input.py\t versions.py\n", + "memory.py\t __pycache__\t quantum_package.py\t xmlreader.py\n" ] } ] @@ -9552,7 +8803,7 @@ "base_uri": "https://localhost:8080/" } }, - "execution_count": 9, + "execution_count": null, "outputs": [ { "output_type": "stream", @@ -9681,263 +8932,6 @@ } ] }, - { - "cell_type": "code", - "source": [ - "from jarvis.core.atoms import Atoms\n", - "from jarvis.db.figshare import data\n", - "import numpy as np\n", - "import pandas as pd\n", - "\n", - "dft_3d = data('dft_3d')\n", - "df=pd.DataFrame(dft_3d)\n", - "#Filter based on elements\n", - "def has_elements(atoms_dict = {}, my_element = ['Al','O']):\n", - " atoms = Atoms.from_dict(atoms_dict)\n", - " elements = atoms.elements\n", - " if set(my_element)==set(elements):\n", - " return True\n", - " else:\n", - " return np.nan\n", - "\n", - "df['el'] = df['atoms'].apply(lambda x: has_elements(atoms_dict = x, my_element = ['Si']))\n", - "df1 = df.dropna()\n", - "df_eform_filter = df1[df1['formation_energy_peratom']==0]\n", - "df_eform_filter\n", - "\n" - ], - "metadata": { - "colab": { - "base_uri": "https://localhost:8080/", - "height": 361 - }, - "id": "FuLEmYXq9CKn", - "outputId": "0b35902f-b4c0-46e9-b73e-7deb4099cdc4" - }, - "execution_count": null, - "outputs": [ - { - "output_type": "stream", - "name": "stdout", - "text": [ - "Obtaining 3D dataset 76k ...\n", - "Reference:https://www.nature.com/articles/s41524-020-00440-1\n", - "Other versions:https://doi.org/10.6084/m9.figshare.6815699\n", - "Loading the zipfile...\n", - "Loading completed.\n" - ] - }, - { - "output_type": "execute_result", - "data": { - "text/plain": [ - " jid spg_number spg_symbol formula formation_energy_peratom \\\n", - "25912 JVASP-24792 227 Fd-3m Si 0.0 \n", - "42489 JVASP-1002 227 Fd-3m Si -0.0 \n", - "\n", - " func optb88vdw_bandgap \\\n", - "25912 OptB88vdW 0.731 \n", - "42489 OptB88vdW 0.731 \n", - "\n", - " atoms slme \\\n", - "25912 {'lattice_mat': [[3.3641546699579417, -2.54062... 33.23 \n", - "42489 {'lattice_mat': [[3.3641499856336465, -2.50271... 33.23 \n", - "\n", - " magmom_oszicar ... poisson \\\n", - "25912 0.0 ... na \n", - "42489 0.0 ... 0.21 \n", - "\n", - " raw_files nat bulk_modulus_kv \\\n", - "25912 [DFPT,JVASP-24792.zip,https://ndownloader.figs... 2 na \n", - "42489 [FD-ELAST,JVASP-1002.zip,https://ndownloader.f... 2 87.27 \n", - "\n", - " shear_modulus_gv mbj_bandgap hse_gap reference search el \n", - "25912 na 1.277 na mp-149 -Si True \n", - "42489 63.28 1.277 1.22 mp-149 -Si True \n", - "\n", - "[2 rows x 65 columns]" - ], - "text/html": [ - "\n", - "
\n", - " | jid | \n", - "spg_number | \n", - "spg_symbol | \n", - "formula | \n", - "formation_energy_peratom | \n", - "func | \n", - "optb88vdw_bandgap | \n", - "atoms | \n", - "slme | \n", - "magmom_oszicar | \n", - "... | \n", - "poisson | \n", - "raw_files | \n", - "nat | \n", - "bulk_modulus_kv | \n", - "shear_modulus_gv | \n", - "mbj_bandgap | \n", - "hse_gap | \n", - "reference | \n", - "search | \n", - "el | \n", - "
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25912 | \n", - "JVASP-24792 | \n", - "227 | \n", - "Fd-3m | \n", - "Si | \n", - "0.0 | \n", - "OptB88vdW | \n", - "0.731 | \n", - "{'lattice_mat': [[3.3641546699579417, -2.54062... | \n", - "33.23 | \n", - "0.0 | \n", - "... | \n", - "na | \n", - "[DFPT,JVASP-24792.zip,https://ndownloader.figs... | \n", - "2 | \n", - "na | \n", - "na | \n", - "1.277 | \n", - "na | \n", - "mp-149 | \n", - "-Si | \n", - "True | \n", - "
42489 | \n", - "JVASP-1002 | \n", - "227 | \n", - "Fd-3m | \n", - "Si | \n", - "-0.0 | \n", - "OptB88vdW | \n", - "0.731 | \n", - "{'lattice_mat': [[3.3641499856336465, -2.50271... | \n", - "33.23 | \n", - "0.0 | \n", - "... | \n", - "0.21 | \n", - "[FD-ELAST,JVASP-1002.zip,https://ndownloader.f... | \n", - "2 | \n", - "87.27 | \n", - "63.28 | \n", - "1.277 | \n", - "1.22 | \n", - "mp-149 | \n", - "-Si | \n", - "True | \n", - "
2 rows × 65 columns
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