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: 1 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: 150 total number of descriptors for all potentials: 182 **************** End of POD Potentials **************** **************** Begin of Data File **************** file format: extxyz file extension: xyz path to training data set: ../Ta/XYZ path to test data set: ../Ta/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: 182 x 182 **************** 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 0.000554 0.000680 0.066393 0.083014 Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461 Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000 Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000 Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000 --------------------------------------------------------------------------------------------------- All files 363 4224 0.001053 0.002171 0.059051 0.106960 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:01