DPGEN autotest relaxation make using meam #1511
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jaejae9804
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Thanks in advance for checking this discussion.
What I was intending to do was to autotest Cu system contating 500 atoms using deepmd-graph.pb potential and meam potential(library.meam & Cu.meam). For the deepmd style, every make-run-post steps for relaxation and param(eos in my case) procedures were fine, but when it comes to using meam I keep getting same errors.
Specifically speaking,
Ive prepared relaxation_meam.json file in advance which follows;
param = {
"type": "meam",
"model_name": ["library.meam", "Cu.meam"],
"param_type": ["Cu"],
"type_map": {"Cu": 0}
},
"relaxation": {
"cal_setting":{"etol": 1e-9,
"ftol": 1e-9,
"maxiter": 10000,
"maximal": 10000,
"relax_shape": true,
"relax_vol": true}
}
}
using dpgen autotest make relaxation_meam.json , following error occured.
Description
Traceback (most recent call last):
File "/home/mesiya9804/anaconda3/envs/deepmd/bin/dpgen", line 10, in
sys.exit(main())
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/main.py", line 255, in main
args.func(args)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/run.py", line 58, in gen_test
run_task(args.TASK, args.PARAM, args.MACHINE)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/run.py", line 24, in run_task
make_equi(confs, inter_parameter, relax_param)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/common_equi.py", line 136, in make_equi
inter.make_input_file(ii, "relaxation", relax_param)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/Lammps.py", line 196, in make_input_file
fc = lammps.make_lammps_equi(
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/lib/lammps.py", line 246, in make_lammps_equi
ret += interaction(param)
File "/home/mesiya9804/anaconda3/envs/deepmd/lib/python3.10/site-packages/dpgen/auto_test/lib/lammps.py", line 129, in inter_meam
line += "%s " % param["model_name"][1]
IndexError: list index out of range
After checking the lammps.py script, it seems to me that the settings in "interaction" such as "type" "model" "model_name", output the pair_style and pair_coeff in in.lammps file which is created by dp-gen automatically. To be more specific, the following portion of lammps.py script:
def inter_meam(param):
ret = ""
line = "pair_style meam \n"
line += "pair_coeff * * %s " % param["model_name"][0]
for ii in param["param_type"]:
line += ii + " "
line += "%s " % param["model_name"][1]
for ii in param["param_type"]:
line += ii + " "
line += "\n"
ret += line
return ret
The text above seems to ouptut the pair_style and pair_coeff , so I checked the ouput of it by what follows;
Python 3.10.6 | packaged by conda-forge | (main, Aug 22 2022, 20:36:39) [GCC 10.4.0] on linux
Type "help", "copyright", "credits" or "license" for more information.
The setting in the relaxation.json file seems to be fine in my perspective, but no matter how I modify it I encounter the same error mentioned above. Any help would be greatly appreciated.
Thanks.
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