120 lines
6.0 KiB
Groff
120 lines
6.0 KiB
Groff
LAMMPS (17 Apr 2024 - Development - patch_17Apr2024-179-g353121c942-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 Ta_param.pod Ta_data.pod
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**************** Begin of POD Potentials ****************
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species: Ta
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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: 1
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outer cut-off radius: 5
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bessel polynomial degree: 3
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inverse polynomial degree: 6
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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: 0
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four-body angular degree: 0
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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: 6
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number of local descriptors per element for three-body potential: 25
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number of local descriptors per element for four-body potential: 0
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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: 32
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number of global descriptors: 32
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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: Ta
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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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Displaced_A15.xyz | 9 | 576
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Displaced_BCC.xyz | 9 | 486
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Displaced_FCC.xyz | 9 | 432
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Elastic_BCC.xyz | 100 | 200
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Elastic_FCC.xyz | 100 | 400
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GSF_110.xyz | 22 | 528
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GSF_112.xyz | 22 | 660
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Liquid.xyz | 3 | 300
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Surface.xyz | 7 | 236
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Volume_A15.xyz | 30 | 240
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Volume_BCC.xyz | 21 | 42
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Volume_FCC.xyz | 31 | 124
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---------------------------------------------------------------
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number of files: 12
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number of configurations in all files: 363
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number of atoms in all files: 4224
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minimum number of atoms: 2
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maximum number of atoms: 100
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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: 100
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maximum number of atoms in extended domain: 2700
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maximum number of neighbors in extended domain: 270000
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size of double memory: 232128
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size of descriptor matrix: 32 x 32
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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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**************** 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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**************** 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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Displaced_A15.xyz 9 576 0.015324 0.015365 0.140594 0.184797
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Displaced_BCC.xyz 9 486 0.009486 0.011643 0.249983 0.320375
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Displaced_FCC.xyz 9 432 0.000686 0.000880 0.091420 0.113585
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Elastic_BCC.xyz 100 200 0.003796 0.004379 0.000015 0.000020
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Elastic_FCC.xyz 100 400 0.003332 0.003372 0.000122 0.000178
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GSF_110.xyz 22 528 0.007027 0.007797 0.057637 0.115638
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GSF_112.xyz 22 660 0.010396 0.011347 0.125237 0.198553
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Liquid.xyz 3 300 0.017584 0.023822 0.504354 0.660300
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Surface.xyz 7 236 0.025511 0.034302 0.107190 0.285034
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Volume_A15.xyz 30 240 0.038624 0.048355 0.000000 0.000000
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Volume_BCC.xyz 21 42 0.044423 0.061685 0.000000 0.000000
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Volume_FCC.xyz 31 124 0.030062 0.041271 0.000000 0.000000
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---------------------------------------------------------------------------------------------------
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All files 363 4224 0.012618 0.024806 0.125879 0.247229
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---------------------------------------------------------------------------------------------------
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**************** End of Error Analysis for the Training Data Set ****************
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Total wall time: 0:00:00
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