Relaxation post#
Take deepmd post for example:
dpgen autotest post relaxation.json
tree confs/std-fcc/relaxation/
the output will be:
confs/std-fcc/relaxation/
|-- frozen_model.pb -> ../../../frozen_model.pb
|-- in.lammps
|-- jr.json
`-- relax_task
|-- conf.lmp
|-- CONTCAR
|-- dump.relax
|-- frozen_model.pb -> ../frozen_model.pb
|-- in.lammps -> ../in.lammps
|-- inter.json
|-- log.lammps
|-- outlog
|-- POSCAR -> ../../POSCAR
|-- result.json
`-- task.json
result.json stores the box cell, coordinates, energy, force, virial,… information of each frame in the relaxation trajectory and CONTCAR is the final equilibrium configuration.
result.json:
{
"@module": "dpdata.system",
"@class": "LabeledSystem",
"data": {
"atom_numbs": [
1
],
"atom_names": [
"Al"
],
"atom_types": {
"@module": "numpy",
"@class": "array",
"dtype": "int64",
"data": [
0
]
},
"orig": {
"@module": "numpy",
"@class": "array",
"dtype": "int64",
"data": [
0,
0,
0
]
},
"cells": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
[
[
2.8637824638,
0.0,
0.0
],
[
1.4318912319,
2.4801083646,
0.0
],
[
1.4318912319,
0.8267027882,
2.3382685902
]
],
[
[
2.8549207998018438,
0.0,
0.0
],
[
1.4274603999009239,
2.472433938457684,
0.0
],
[
1.4274603999009212,
0.8241446461525599,
2.331033071844216
]
],
[
[
2.854920788303194,
0.0,
0.0
],
[
1.427460394144466,
2.472433928487206,
0.0
],
[
1.427460394154763,
0.8241446428350139,
2.331033062460779
]
]
]
},
"coords": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
[
[
0.0,
0.0,
0.0
]
],
[
[
5.709841595683707e-25,
-4.3367974740910857e-19,
0.0
]
],
[
[
-8.673606219968035e-19,
8.673619637565944e-19,
8.673610853102186e-19
]
]
]
},
"energies": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
-3.745029,
-3.7453815,
-3.7453815
]
},
"forces": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
[
[
0.0,
-6.93889e-18,
-3.46945e-18
]
],
[
[
1.38778e-17,
6.93889e-18,
-1.73472e-17
]
],
[
[
1.38778e-17,
1.73472e-17,
-4.51028e-17
]
]
]
},
"virials": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
[
[
-0.07534992071654338,
1.2156615579052586e-17,
1.3904892126132796e-17
],
[
1.2156615579052586e-17,
-0.07534992071654338,
4.61571024026576e-12
],
[
1.3904892126132796e-17,
4.61571024026576e-12,
-0.07534992071654338
]
],
[
[
-9.978994290457664e-08,
-3.396452753975288e-15,
8.785831629151552e-16
],
[
-3.396452753975288e-15,
-9.991375413666671e-08,
5.4790751628409565e-12
],
[
8.785831629151552e-16,
5.4790751628409565e-12,
-9.973497959053003e-08
]
],
[
[
1.506940521266962e-11,
1.1152016233536118e-11,
-8.231900529157644e-12
],
[
1.1152016233536118e-11,
-6.517665029355618e-11,
-6.33706710415926e-12
],
[
-8.231900529157644e-12,
-6.33706710415926e-12,
5.0011471096530724e-11
]
]
]
},
"stress": {
"@module": "numpy",
"@class": "array",
"dtype": "float64",
"data": [
[
[
-7.2692250000000005,
1.1727839e-15,
1.3414452e-15
],
[
1.1727839e-15,
-7.2692250000000005,
4.4529093000000003e-10
],
[
1.3414452e-15,
4.4529093000000003e-10,
-7.2692250000000005
]
],
[
[
-9.71695e-06,
-3.3072633e-13,
8.5551193e-14
],
[
-3.3072633e-13,
-9.729006000000001e-06,
5.3351969e-10
],
[
8.5551193e-14,
5.3351969e-10,
-9.711598e-06
]
],
[
[
1.4673689e-09,
1.0859169e-09,
-8.0157343e-10
],
[
1.0859169e-09,
-6.3465139e-09,
-6.1706584e-10
],
[
-8.0157343e-10,
-6.1706584e-10,
4.8698191e-09
]
]
]
}
}
}