115 lines
5.6 KiB
Groff
115 lines
5.6 KiB
Groff
LAMMPS (22 Dec 2022)
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using 1 OpenMP thread(s) per MPI task
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# Demonstrate fitpod for POD potential
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units metal
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fitpod Ta_param.pod Ta_data.pod
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Reading potential file Ta_param.pod with DATE: 2022-11-30
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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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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 potential: 3 6 6
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three-body potential: 3 6 5 5
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four-body SNAP potential: 0 0
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quadratic POD potential: 1
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number of basis functions for one-body potential: 1
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number of basis functions for two-body potential: 6
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number of basis functions for three-body potential: 25
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number of basis functions for four-body potential: 0
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number of descriptors for one-body potential: 1
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number of descriptors for two-body potential: 6
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number of descriptors for three-body potential: 25
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number of descriptors for four-body potential: 0
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number of descriptors for quadratic POD potential: 150
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total number of descriptors for all potentials: 182
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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: ../Ta/XYZ
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path to test data set: ../Ta/XYZ
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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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fitting regularization parameter: 1e-10
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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: 223201
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size of int memory: 14709
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size of descriptor matrix: 182 x 182
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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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**************** End of Least-Squares Fitting ****************
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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 0.000554 0.000680 0.066393 0.083014
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Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108253 0.139461
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Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471
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Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002
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Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163
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GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765
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GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350
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Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109
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Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123
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Volume_A15.xyz 30 240 0.001407 0.001693 0.000000 0.000000
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Volume_BCC.xyz 21 42 0.001497 0.002077 0.000000 0.000000
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Volume_FCC.xyz 31 124 0.000870 0.001139 0.000000 0.000000
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---------------------------------------------------------------------------------------------------
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All files 363 4224 0.001053 0.002171 0.059051 0.106960
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---------------------------------------------------------------------------------------------------
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**************** End of Error Analysis for the Training Data Set ****************
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Total wall time: 0:00:01
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