LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-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 InP_param.pod InP_data.pod **************** Begin of POD Potentials **************** species: In P periodic boundary conditions: 1 1 1 number of environment clusters: 1 number of principal compoments: 2 inner cut-off radius: 0.8 outer cut-off radius: 5 bessel polynomial degree: 4 inverse polynomial degree: 8 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: 4 four-body angular degree: 2 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: 12 number of local descriptors per element for three-body potential: 75 number of local descriptors per element for four-body potential: 64 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: 152 number of global descriptors: 304 **************** 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: InP 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 -------------------------------------------------------- Bulk.xyz | 1 | 8 EOS.xyz | 268 | 2080 Shear.xyz | 346 | 2768 Strain.xyz | 163 | 1304 aIn.xyz | 54 | 11664 aP.xyz | 21 | 4536 aa.xyz | 20 | 4320 iIn.xyz | 41 | 8897 iP.xyz | 100 | 21700 s_aIn.xyz | 121 | 7744 s_aP.xyz | 72 | 4608 s_aa.xyz | 18 | 1152 s_iIn.xyz | 144 | 9360 s_iP.xyz | 337 | 21905 s_vIn.xyz | 17 | 1071 s_vP.xyz | 77 | 4851 s_vv.xyz | 65 | 4030 vP.xyz | 10 | 2150 vv.xyz | 19 | 4066 -------------------------------------------------------- number of files: 19 number of configurations in all files: 1894 number of atoms in all files: 118214 minimum number of atoms: 4 maximum number of atoms: 217 **************** End of Training Data Set **************** **************** Begin of Memory Allocation **************** maximum number of atoms in periodic domain: 217 maximum number of atoms in extended domain: 5859 maximum number of neighbors in extended domain: 1271403 size of double memory: 5555904 size of descriptor matrix: 304 x 304 **************** End of Memory Allocation **************** **************** Begin of Least-Squares Fitting **************** Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 Configuration: # 401 Configuration: # 501 Configuration: # 601 Configuration: # 701 Configuration: # 801 Configuration: # 901 Configuration: # 1001 Configuration: # 1101 Configuration: # 1201 Configuration: # 1301 Configuration: # 1401 Configuration: # 1501 Configuration: # 1601 Configuration: # 1701 Configuration: # 1801 **************** Begin of Error Calculation **************** Configuration: # 1 Configuration: # 101 Configuration: # 201 Configuration: # 301 Configuration: # 401 Configuration: # 501 Configuration: # 601 Configuration: # 701 Configuration: # 801 Configuration: # 901 Configuration: # 1001 Configuration: # 1101 Configuration: # 1201 Configuration: # 1301 Configuration: # 1401 Configuration: # 1501 Configuration: # 1601 Configuration: # 1701 Configuration: # 1801 **************** End of Error Calculation **************** **************** Begin of Error Analysis for the Training Data Set **************** -------------------------------------------------------------------------------------------- File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force -------------------------------------------------------------------------------------------- Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000 EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015464 Shear.xyz 346 2768 0.000415 0.000640 0.008335 0.012863 Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036 aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112 aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174 aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955 iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462 iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549 s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399 s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878 s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713 s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726 s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368 s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575 s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025818 s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667 vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834 vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386 -------------------------------------------------------------------------------------------- All files 1894 118214 0.001288 0.001855 0.018109 0.032648 -------------------------------------------------------------------------------------------- **************** End of Error Analysis for the Training Data Set **************** Total wall time: 0:00:27