Issue with PLUMED in DPGEN procedure

[ZhanPengOu]

Hello

I'm trying to run dpgen with plumed in the structure of Aluminum clusters,but something went wrong in the model_devi part,it seem that the trajectory files did not generated.Error messages are following

DPGEN Version : 0.8.1

`Traceback (most recent call last):
File "/home/zpou/anaconda3/envs/dpgen/bin/dpgen", line 8, in
sys.exit(main())
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/main.py", line 182, in main
args.func(args)
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/generator/run.py", line 2340, in gen_run
run_iter (args.PARAM, args.MACHINE)
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/generator/run.py", line 2315, in run_iter
run_model_devi (ii, jdata, mdata)
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/generator/run.py", line 999, in run_model_devi
dispatcher.run_jobs(mdata['model_devi_resources'],
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/dispatcher/Dispatcher.py", line 91, in run_jobs
while not self.all_finished(job_handler, mark_failure) :
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/dispatcher/Dispatcher.py", line 226, in all_finished
rjob['context'].download(task_chunks[idx], backward_task_files)
File "/home/zpou/anaconda3/envs/dpgen/lib/python3.8/site-packages/dpgen/dispatcher/LocalContext.py", line 114, in download
raise RuntimeError('do not find download file ' + rfile)
RuntimeError: do not find download file /home/zpou/dpgen_work/aa51e6f4-efb8-410a-95f4-7162524155ce/task.000.000001/dump.0.xyz

`

files.zip

[AnguseZhang]

1. Enter directory /home/zpou/dpgen_work/aa51e6f4-efb8-410a-95f4-7162524155ce/task.000.000001/, and you will find running script xxx.sub and log file xxx.log. Check whether your jobs have finished successfully.

2. You're suggested use latest version of DP-GEN (currently 0.9.2).

[ZhanPengOu]

The dpgen_work file is uploaded, no files named xxx.sub or xxx.log in the task.000.000001/. Anyway,there are no "dump.0.xzy" file in the other folder like"task.000.000004" though i found that it should generate file named 'dump.0.xzy' if plumed work.
dpgen_work file.zip

[tuoping]

File with name "dump.0.xyz" is required explicitly as backward_file in the coding. So to have the code through, you have to add a line: "DUMPATOMS FILE=dump.0.xyz ATOMS=@matoms" in input.plumed, where @matoms means all the physical atoms present in the MD engine.

[tuoping]

I suspect this might not be a proper specification at all. And like you said, the HILLS and COLVAR files are not stored after model_deviation. I guess this need to be modified as well.

[tuoping]

And I suggest not to start with plumed. Run the good old NPT-MD for a while, until max_f_devi is low enough, then continue with plumed. This way it's likely that your training will converge faster.

[AnguseZhang]

This issue is solved. I've closed this issue. If there is still any problem, you can reopen this issue or create a new issue.

[njzjz]

Note: fixed by #498.