Updated installation #14
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… trimem_sbeady project
This repository contains the editable build used to develop the sbeady extension of Trimem. Here we already included the PerformanceEnergyEvaluator class including output of time spent for hmc or mesh-flipping as well as CPU and RAM usage. Further output of the total energy at certain intervals to a .dat file is implemented. Corresponding parameters are hardcoded in the classes callback function. We also added an additional callback (extra_callback) in evaluator.py and the corresponding util.py and hmc.py (in MeshMonteCarlo class) section to simplify future output of relevant variables in the development.
…tions at given steps i_reset in order to combat the RAM leakage (of unknown origin).
…voured by TriSim as well.
…oducing alternative NSR structs and functions
…ing mesh topology via special bonds in LAMMPS. First working Version using LAMMPS-MD
Corrected the pair_style initialization for the n_beads = 0 case.
The 'fix langevin' line is using hard-coded parameters for the damping (tau = 0.03) and for the seed (seed = 2)
updated 'fix langevin' with user-input parameters
There seems to be a continuation problem between trajectory snapshots. Incorporated 'zero yes' keywords in the 'fix langevin' to prevent drift of the CM of the system
remove CM drift in fix langevin
…4. add two examples.
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New installation procedure works for MAC. Pending to verify if it does for LINUX.