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deepmodeling / dpgen

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field
https://docs.deepmodeling.com/projects/dpgen/
GNU Lesser General Public License v3.0
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[BUG] some problems about dpgen #880

Open Cynthia-0807 opened 2 years ago

Cynthia-0807 commented 2 years ago

Summary

  1. When I use dpgen to dispatch tasks, tasks in each iteration must be killed manually,then I found that the problem is the result of #!/bin/bash -l in the header of the submitted jobs.I don't know why it is written.It means non-interactive login, file ~/.bashrc and/etc/profile aren't read.To prevent environment variable conflicts?

2.dpgen dispatches DP-Gromacs

1).If I want to dispatch the romote server to run DP-Gromacs from localhost, entry graph_file in the fileinput.json corresponds to the address of the localhost. This line of code in the filerun.pymay need to be modified: image

2) When constracting the system traj_deepmd in the DP/MM, the system hasn't the file nopbc,the value max_devi_f is larger. Moreover, if I run pure DP in the Gromacs( my system is nopbc), when entrypbc in the file input.json is false, the temperature is not stable,true is the opposite.Why? DPGEN Version and Platform

0.10.6

Job submission and computing cluster configuration

Expected Behavior

Actual Behavior

Steps to Reproduce

Further Information, Files, and Links

HuangJiameng commented 2 years ago

@Cynthia0807-learn I have heard that you have solved these problems. Could you make a pull requests to fix them? Thx!

veen-Lurn commented 1 week ago

@Cynthia-0807 how do you solve this issue.

Cynthia-0807 commented 1 week ago

@Cynthia-0807 how do you solve this issue.

I have not been used the DeePMD-kit and DPGEN for a long time, so I only can answer the first and second questions.

  1. The problem should be caused by HPC's set. At that time, I remove -l in the file dpgen/dispatcher/LSF.py.
  2. In the line 1225 of file dpegn/generator/run.py,I changed input_json["graph_file"] = model[0] to input_json["graph_file"] = "../graph.000.pb". Because the model[0] is the address of localost. I used the version of DPGEN is 0.10.6, the new one may be different.
Cynthia-0807 commented 1 week ago

@Cynthia0807-learn I have heard that you have solved these problems. Could you make a pull requests to fix them? Thx!

Sorry for taking so long to reply. it was my own laziness.