LAMMPS (22 Dec 2022)
  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
fitting regularization parameter: 1e-10
**************** 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     0.011286      0.011334      0.113353      0.141650  
Displaced_BCC.xyz            9         486     0.012178      0.014005      0.240613      0.312191  
Displaced_FCC.xyz            9         432     0.001445      0.001591      0.082688      0.103800  
Elastic_BCC.xyz            100         200     0.004452      0.004783      0.000010      0.000013  
Elastic_FCC.xyz            100         400     0.002865      0.002923      0.000146      0.000207  
GSF_110.xyz                 22         528     0.005804      0.006853      0.047276      0.097819  
GSF_112.xyz                 22         660     0.010588      0.011555      0.123342      0.191090  
Liquid.xyz                   3         300     0.013161      0.015355      0.567536      0.757847  
Surface.xyz                  7         236     0.025400      0.037555      0.096121      0.295623  
Volume_A15.xyz              30         240     0.039281      0.048678      0.000000      0.000000  
Volume_BCC.xyz              21          42     0.049766      0.067554      0.000000      0.000000  
Volume_FCC.xyz              31         124     0.030056      0.041738      0.000000      0.000000  
---------------------------------------------------------------------------------------------------
All files                  363        4224     0.012917      0.025797      0.122473      0.260052  
---------------------------------------------------------------------------------------------------
**************** End of Error Analysis for the Training Data Set ****************

Total wall time: 0:00:00
