[BUG] DP-GEN deleted the 'remote_work' folder too fast to continue the workflow: AssertionError: Error: can not find /local_directory/***/confs/eos_00/OUT.ABACUS/running_cell-relax.log

[xdzhu]

Bug summary

I wonder if DP-GEN deleted the 'remote_work' folder too fast, causing the previous calculation results to be deleted before they were copied to dpgen's running directory. The running_cell_relax.log cannot be copied to the right path confs/eos_00/task.00000* because it has been cleared in the previous step. See more infomation in issue-DPGEN-autotest-bug.zip

Of course I can see the ABACUS calculations are run correctly, but the result running_cell_relax.log is just removed before copied.

Could you please help me check if there are any errors in the input and output files? Is there a method or parameter to prevent the deletion of the temporary directory in 'remote_work' so that it can be used for copying in the next step?

The output and error are as below, more details in issue-DPGEN-autotest-bug.zip:

DP-GEN Version

0.12.0

Platform, Python Version, Remote Platform, etc

Slurm cluster system, Python 3.10.8, with DeepMD-kit_cpu v2.2.7 and ABACUS v3.5.1

Input Files, Running Commands, Error Log, etc.

relax.json
{
"structures": ["confs"],
"interaction": {
"type": "abacus",
"incar": "./INPUT.rlx",
"potcar_prefix": "./",
"potcars": {
"Al": "Al.PD04.PBE.UPF"
},
"orb_files": {
"Al": "Al_gga_10au_100Ry_3s3p2d.orb"
}
},
"relaxation": {
"cal_type": "relaxation",
"cal_setting": {
"input_prop": "./INPUT.rlx"
}
}
}

property.json
{
"structures": ["confs"],
"interaction": {
"type": "abacus",
"incar": "./INPUT.rlx",
"potcar_prefix":"./",
"potcars": {"Al": "Al.PD04.PBE.UPF"},
"orb_files": {"Al":"Al_gga_10au_100Ry_3s3p2d.orb"}
},
"properties": [
{
"type": "eos",
"vol_start": 0.9,
"vol_end": 1.1,
"vol_step": 0.02
},
{
"type": "elastic",
"skip": true,
"norm_deform": 1e-2,
"shear_deform": 1e-2
},
{
"type": "vacancy",
"skip": true,
"supercell": [2, 2, 2]
},
{
"type": "surface",
"skip": true,
"min_slab_size": 15,
"min_vacuum_size":11,
"pert_xz": 0.01,
"max_miller": 3,
"cal_type": "static"
}
]
}

Steps to Reproduce

Please check all input and output files in issue-DPGEN-autotest-bug.zip

Further Information, Files, and Links

No response