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: 0
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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: 0
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total number of descriptors for all potentials: 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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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: 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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**************** 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 0.011286 0.011334 0.113353 0.141650
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Displaced_BCC.xyz 9 486 0.012178 0.014005 0.240613 0.312191
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Displaced_FCC.xyz 9 432 0.001445 0.001591 0.082688 0.103800
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Elastic_BCC.xyz 100 200 0.004452 0.004783 0.000010 0.000013
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Elastic_FCC.xyz 100 400 0.002865 0.002923 0.000146 0.000207
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GSF_110.xyz 22 528 0.005804 0.006853 0.047276 0.097819
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GSF_112.xyz 22 660 0.010588 0.011555 0.123342 0.191090
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Liquid.xyz 3 300 0.013161 0.015355 0.567536 0.757847
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Surface.xyz 7 236 0.025400 0.037555 0.096121 0.295623
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Volume_A15.xyz 30 240 0.039281 0.048678 0.000000 0.000000
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Volume_BCC.xyz 21 42 0.049766 0.067554 0.000000 0.000000
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Volume_FCC.xyz 31 124 0.030056 0.041738 0.000000 0.000000
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---------------------------------------------------------------------------------------------------
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All files 363 4224 0.012917 0.025797 0.122473 0.260052
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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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