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Reproduce: get started and input examples

Tongqi Wen edited this page Jun 19, 2020 · 5 revisions

Some times we want to reproduce the VASP results by LAMMPS with the same configurations or vice versa for cross validation. This version of auto test package can accomplish this successfully in all property types except for Elastic. An input example for using DEEPMD_LMP to reproduce the VASP EOS results is given as:

{
	"structures":	"confs/mp-*",
	"interaction": {
		"type":		 "deepmd",
		"model":	 "frozen_model.pb", 
		"type_map":      {"Al": 0, "Mg": 1}
	},
	"properties": [
		{
                        "type":         "eos",
			"reprod-opt":	True,
			"vasp_lmp_path":"vasp/confs/mp-*/eos_00"
		}
        ]
}

reprod-opt denotes whether to do reproduce or not and the default value is False. vasp_lmp_path is the path of VASP or LAMMPS initial data to be reproduced. In this case, the VASP EOS results are storing in vasp/confs/mp-*/eos_00 and if the directory testing deepmd potential is deepmd, the reproduced EOS results would be in deepmd/confs/mp-*/eos_reprod.

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