115 lines
5.6 KiB
Groff
115 lines
5.6 KiB
Groff
LAMMPS (3 Nov 2022)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# Demonstrate fitpod for POD potential
|
|
|
|
units metal
|
|
fitpod Ta_param.pod Ta_data.pod
|
|
Reading potential file Ta_param.pod with DATE: 2022-11-30
|
|
**************** Begin of POD Potentials ****************
|
|
species: Ta
|
|
periodic boundary conditions: 1 1 1
|
|
inner cut-off radius: 1
|
|
outer cut-off radius: 5
|
|
bessel polynomial degree: 3
|
|
inverse polynomial degree: 6
|
|
one-body potential: 1
|
|
two-body potential: 3 6 6
|
|
three-body potential: 3 6 5 5
|
|
four-body SNAP potential: 0 0
|
|
quadratic POD potential: 0
|
|
number of basis functions for one-body potential: 1
|
|
number of basis functions for two-body potential: 6
|
|
number of basis functions for three-body potential: 25
|
|
number of basis functions for four-body potential: 0
|
|
number of descriptors for one-body potential: 1
|
|
number of descriptors for two-body potential: 6
|
|
number of descriptors for three-body potential: 25
|
|
number of descriptors for four-body potential: 0
|
|
number of descriptors for quadratic POD potential: 0
|
|
total number of descriptors for all potentials: 32
|
|
**************** End of POD Potentials ****************
|
|
|
|
**************** Begin of Data File ****************
|
|
file format: extxyz
|
|
file extension: xyz
|
|
path to training data set: XYZ
|
|
path to test data set: XYZ
|
|
training fraction: 1
|
|
test fraction: 1
|
|
randomize training data set: 1
|
|
randomize test data set: 1
|
|
error analysis for training data set: 1
|
|
error analysis for test data set: 0
|
|
energy/force calculation for training data set: 0
|
|
energy/force calculation for test data set: 0
|
|
fitting weight for energy: 100
|
|
fitting weight for force: 1
|
|
fitting weight for stress: 0
|
|
**************** End of Data File ****************
|
|
**************** Begin of Training Data Set ****************
|
|
---------------------------------------------------------------
|
|
data file | number of configurations | number of atoms
|
|
---------------------------------------------------------------
|
|
Displaced_A15.xyz | 9 | 576
|
|
Displaced_BCC.xyz | 9 | 486
|
|
Displaced_FCC.xyz | 9 | 432
|
|
Elastic_BCC.xyz | 100 | 200
|
|
Elastic_FCC.xyz | 100 | 400
|
|
GSF_110.xyz | 22 | 528
|
|
GSF_112.xyz | 22 | 660
|
|
Liquid.xyz | 3 | 300
|
|
Surface.xyz | 7 | 236
|
|
Volume_A15.xyz | 30 | 240
|
|
Volume_BCC.xyz | 21 | 42
|
|
Volume_FCC.xyz | 31 | 124
|
|
---------------------------------------------------------------
|
|
number of files: 12
|
|
number of configurations in all files: 363
|
|
number of atoms in all files: 4224
|
|
minimum number of atoms: 2
|
|
maximum number of atoms: 100
|
|
**************** End of Training Data Set ****************
|
|
**************** Begin of Memory Allocation ****************
|
|
maximum number of atoms in periodic domain: 100
|
|
maximum number of atoms in extended domain: 2700
|
|
maximum number of neighbors in extended domain: 270000
|
|
size of double memory: 223201
|
|
size of int memory: 14709
|
|
size of descriptor matrix: 32 x 32
|
|
**************** End of Memory Allocation ****************
|
|
**************** Begin of Least-Squares Fitting ****************
|
|
Configuration: # 1
|
|
Configuration: # 101
|
|
Configuration: # 201
|
|
Configuration: # 301
|
|
**************** End of Least-Squares Fitting ****************
|
|
**************** Begin of Error Calculation ****************
|
|
Configuration: # 1
|
|
Configuration: # 101
|
|
Configuration: # 201
|
|
Configuration: # 301
|
|
**************** End of Error Calculation ****************
|
|
**************** Begin of Error Analysis for the Training Data Set ****************
|
|
---------------------------------------------------------------------------------------------------
|
|
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
|
|
---------------------------------------------------------------------------------------------------
|
|
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
|
|
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
|
|
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
|
|
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
|
|
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
|
|
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
|
|
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
|
|
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
|
|
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
|
|
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
|
|
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
|
|
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
|
|
---------------------------------------------------------------------------------------------------
|
|
All files 363 4224 0.012915 0.025804 0.122413 0.259832
|
|
---------------------------------------------------------------------------------------------------
|
|
**************** End of Error Analysis for the Training Data Set ****************
|
|
|
|
Total wall time: 0:00:00
|