164 lines
7.4 KiB
Groff
164 lines
7.4 KiB
Groff
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-176-gc2e4ad220f-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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fitpod InP_param.pod InP_data.pod
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**************** Begin of POD Potentials ****************
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species: In P
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periodic boundary conditions: 1 1 1
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number of environment clusters: 1
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number of principal compoments: 2
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inner cut-off radius: 0.8
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outer cut-off radius: 5
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bessel polynomial degree: 4
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inverse polynomial degree: 8
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one-body potential: 1
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two-body radial basis functions: 6
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three-body radial basis functions: 5
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three-body angular degree: 4
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four-body radial basis functions: 4
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four-body angular degree: 2
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five-body radial basis functions: 0
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five-body angular degree: 0
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six-body radial basis functions: 0
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six-body angular degree: 0
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seven-body radial basis functions: 0
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seven-body angular degree: 0
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number of local descriptors per element for one-body potential: 1
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number of local descriptors per element for two-body potential: 12
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number of local descriptors per element for three-body potential: 75
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number of local descriptors per element for four-body potential: 64
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number of local descriptors per element for five-body potential: 0
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number of local descriptors per element for six-body potential: 0
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number of local descriptors per element for seven-body potential: 0
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number of local descriptors per element for all potentials: 152
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number of global descriptors: 304
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**************** End of POD Potentials ****************
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**************** Begin of Data File ****************
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file format: extxyz
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file extension: xyz
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path to training data set: XYZ
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path to test data set: XYZ
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path to environment configuration set: XYZ
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basename for output files: InP
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training fraction: 1
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test fraction: 1
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randomize training data set: 1
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randomize test data set: 1
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error analysis for training data set: 1
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error analysis for test data set: 0
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energy/force calculation for training data set: 0
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energy/force calculation for test data set: 0
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fitting weight for energy: 100
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fitting weight for force: 1
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fitting weight for stress: 0
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save pod descriptors: 0
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compute pod descriptors: 0
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**************** End of Data File ****************
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**************** Begin of Training Data Set ****************
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--------------------------------------------------------
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data file | number of configurations | number of atoms
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--------------------------------------------------------
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Bulk.xyz | 1 | 8
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EOS.xyz | 268 | 2080
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Shear.xyz | 346 | 2768
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Strain.xyz | 163 | 1304
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aIn.xyz | 54 | 11664
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aP.xyz | 21 | 4536
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aa.xyz | 20 | 4320
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iIn.xyz | 41 | 8897
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iP.xyz | 100 | 21700
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s_aIn.xyz | 121 | 7744
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s_aP.xyz | 72 | 4608
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s_aa.xyz | 18 | 1152
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s_iIn.xyz | 144 | 9360
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s_iP.xyz | 337 | 21905
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s_vIn.xyz | 17 | 1071
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s_vP.xyz | 77 | 4851
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s_vv.xyz | 65 | 4030
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vP.xyz | 10 | 2150
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vv.xyz | 19 | 4066
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--------------------------------------------------------
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number of files: 19
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number of configurations in all files: 1894
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number of atoms in all files: 118214
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minimum number of atoms: 4
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maximum number of atoms: 217
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**************** End of Training Data Set ****************
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**************** Begin of Memory Allocation ****************
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maximum number of atoms in periodic domain: 217
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maximum number of atoms in extended domain: 5859
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maximum number of neighbors in extended domain: 1271403
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size of double memory: 5555904
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size of descriptor matrix: 304 x 304
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**************** End of Memory Allocation ****************
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**************** Begin of Least-Squares Fitting ****************
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Configuration: # 1
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Configuration: # 101
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Configuration: # 201
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Configuration: # 301
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Configuration: # 401
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Configuration: # 501
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Configuration: # 601
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Configuration: # 701
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Configuration: # 801
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Configuration: # 901
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Configuration: # 1001
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Configuration: # 1101
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Configuration: # 1201
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Configuration: # 1301
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Configuration: # 1401
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Configuration: # 1501
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Configuration: # 1601
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Configuration: # 1701
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Configuration: # 1801
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**************** Begin of Error Calculation ****************
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Configuration: # 1
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Configuration: # 101
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Configuration: # 201
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Configuration: # 301
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Configuration: # 401
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Configuration: # 501
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Configuration: # 601
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Configuration: # 701
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Configuration: # 801
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Configuration: # 901
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Configuration: # 1001
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Configuration: # 1101
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Configuration: # 1201
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Configuration: # 1301
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Configuration: # 1401
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Configuration: # 1501
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Configuration: # 1601
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Configuration: # 1701
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Configuration: # 1801
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**************** End of Error Calculation ****************
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**************** Begin of Error Analysis for the Training Data Set ****************
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--------------------------------------------------------------------------------------------
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File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force
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--------------------------------------------------------------------------------------------
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Bulk.xyz 1 8 0.001678 0.001678 0.000000 0.000000
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EOS.xyz 268 2080 0.001463 0.001817 0.001107 0.015463
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Shear.xyz 346 2768 0.000415 0.000640 0.008336 0.012865
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Strain.xyz 163 1304 0.001129 0.001374 0.000021 0.000036
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aIn.xyz 54 11664 0.000737 0.000796 0.007969 0.016112
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aP.xyz 21 4536 0.001396 0.001407 0.019599 0.054174
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aa.xyz 20 4320 0.001991 0.001991 0.016735 0.027955
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iIn.xyz 41 8897 0.001548 0.001687 0.013910 0.025462
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iP.xyz 100 21700 0.001090 0.001203 0.009692 0.018549
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s_aIn.xyz 121 7744 0.000856 0.000889 0.011041 0.017399
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s_aP.xyz 72 4608 0.002255 0.003587 0.032425 0.045878
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s_aa.xyz 18 1152 0.001198 0.001200 0.037169 0.047713
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s_iIn.xyz 144 9360 0.002014 0.002255 0.035374 0.050726
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s_iP.xyz 337 21905 0.001655 0.002178 0.025130 0.038368
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s_vIn.xyz 17 1071 0.007984 0.007992 0.023190 0.039575
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s_vP.xyz 77 4851 0.000245 0.000281 0.018303 0.025819
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s_vv.xyz 65 4030 0.001759 0.001986 0.039037 0.052667
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vP.xyz 10 2150 0.000640 0.000640 0.005452 0.009834
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vv.xyz 19 4066 0.001336 0.001403 0.020930 0.034386
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--------------------------------------------------------------------------------------------
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All files 1894 118214 0.001288 0.001855 0.018109 0.032649
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--------------------------------------------------------------------------------------------
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**************** End of Error Analysis for the Training Data Set ****************
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Total wall time: 0:00:10
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