LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-177-g86abf4f680-modified) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task fitpod Ta_param.pod Ta_data.pod **************** Begin of POD Potentials **************** species: Ta periodic boundary conditions: 1 1 1 number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 1 outer cut-off radius: 5 bessel polynomial degree: 3 inverse polynomial degree: 6 one-body potential: 1 two-body radial basis functions: 6 three-body radial basis functions: 5 three-body angular degree: 4 four-body radial basis functions: 0 four-body angular degree: 0 five-body radial basis functions: 0 five-body angular degree: 0 six-body radial basis functions: 0 six-body angular degree: 0 seven-body radial basis functions: 0 seven-body angular degree: 0 number of local descriptors per element for one-body potential: 1 number of local descriptors per element for two-body potential: 6 number of local descriptors per element for three-body potential: 25 number of local descriptors per element for four-body potential: 0 number of local descriptors per element for five-body potential: 0 number of local descriptors per element for six-body potential: 0 number of local descriptors per element for seven-body potential: 0 number of local descriptors per element for all potentials: 32 number of global descriptors: 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 path to environment configuration set: XYZ basename for output files: Ta 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 save pod descriptors: 0 compute pod descriptors: 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: 232128 size of descriptor matrix: 32 x 32 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 **************** 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 0.015324 0.015365 0.140594 0.184797 Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375 Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585 Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020 Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178 GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638 GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553 Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300 Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034 Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000 Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000 Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000 --------------------------------------------------------------------------------------------------- All files 363 4224 0.012618 0.024806 0.125879 0.247229 --------------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:00