Move examples to lammps/examples/PACKAGES/pod and rename source files
This commit is contained in:
exapde
@ -10,11 +10,11 @@ Go to `lammps` directory and build with the POD package:
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### Fit a POD potential for tantalum
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Go to `lammps/examples/pod/Ta` directory and run
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Go to `lammps/examples/PACKAGES/pod/Ta` directory and run
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lmp -in in.podfit
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See the README in `lammps/examples/pod/Ta` for instructions on how to run MD with the potential.
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See the README in `lammps/examples/PACKAGES/pod/Ta` for instructions on how to run MD with the potential.
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### Examples for other materials
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@ -9,7 +9,7 @@ Fit POD with
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This creates `coefficients.txt` for the linear model, which we can use to run MD with
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lmp -in in.mlpod
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lmp -in in.pod
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33
examples/PACKAGES/pod/Ta/Ta_coeff.pod
Normal file
33
examples/PACKAGES/pod/Ta/Ta_coeff.pod
Normal file
@ -0,0 +1,33 @@
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POD_coefficients: 32
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-4.443926077098761418
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4.2507783817509592339
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-2.3176356302127896214
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-3.9221278398684784605
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0.83911958461214997129
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-0.79841449734252079029
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0.26378941721655152497
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-21.611634136626200586
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-15.666044232814460457
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-39.29944326792482201
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8.1344792452082685941
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-42.618960929128391513
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2.8389668623167838568
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3.7860858047706988927
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5.3302522869881912015
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0.068458969304951933221
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2.9641410087664388229
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0.093199096723738703019
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-0.18687412923621199434
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-0.24053991546811676061
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-0.16710193675730081186
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0.53880267211977672659
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0.022340165031980874916
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-0.0016838394567211768457
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0.024818837996861804751
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-0.005125945253867680157
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0.076934015079245715585
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-0.058872357353699972249
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-0.055300488883823724351
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-0.12649098515466200565
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0.11729161170526267166
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0.0026962161198949207916
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32
examples/PACKAGES/pod/Ta/Ta_param.pod
Normal file
32
examples/PACKAGES/pod/Ta/Ta_param.pod
Normal file
@ -0,0 +1,32 @@
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# DATE: 2022-11-28 UNITS: metal CONTRIBUTOR: Ngoc Cuong Nguyen, exapde@gmail.com CITATION: https://arxiv.org/abs/2209.02362
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# chemical element symbols
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species Ta
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# periodic boundary conditions
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pbc 1 1 1
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# inner cut-off radius
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rin 1.0
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# outer cut-off radius
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rcut 5.0
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# polynomial degrees for radial basis functions
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bessel_polynomial_degree 3
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inverse_polynomial_degree 6
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# one-body potential
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onebody 1
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# two-body linear POD potential
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twobody_number_radial_basis_functions 6
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# three-body linear POD potential
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threebody_number_radial_basis_functions 5
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threebody_number_angular_basis_functions 5
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# four-body linear SNAP potential
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fourbody_snap_twojmax 0
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# quadratic POD potential
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quadratic_pod_potential 0
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33
examples/PACKAGES/pod/Ta/coefficients.txt
Normal file
33
examples/PACKAGES/pod/Ta/coefficients.txt
Normal file
@ -0,0 +1,33 @@
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POD_coefficients: 32
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-4.4439260834102629616
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4.2507763567856020614
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-2.317636342785090342
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-3.9221278262192456054
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0.83911954670339206075
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-0.79841441570191451493
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0.26378938970293897004
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-21.611635277298233859
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-15.666049364763575014
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-39.299445406813141801
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8.1344752166107472391
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-42.618961366919663192
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2.83896703294615671
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3.7860864488519161419
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5.3302526403343213346
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0.068459467263306622575
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2.9641410566557153672
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0.09319910027211224246
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-0.18687411753164512307
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-0.24053992106031887865
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-0.16710194082955912021
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0.53880267803306791663
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0.022340163868396822888
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-0.0016838382503112482927
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0.024818836492565846119
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-0.0051259416351821613864
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0.076934014636969999534
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-0.058872357370635036711
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-0.055300491475458644908
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-0.12649098472524886172
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0.11729160850571981878
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0.0026962159226454835217
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@ -24,8 +24,8 @@ mass 1 180.88
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# POD potential
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pair_style mlpod
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pair_coeff * * Ta_param.mlpod Ta_coeff.mlpod Ta
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pair_style pod
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pair_coeff * * Ta_param.pod Ta_coeff.pod Ta
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# Setup output
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387
examples/PACKAGES/pod/Ta/training_analysis
Normal file
387
examples/PACKAGES/pod/Ta/training_analysis
Normal file
@ -0,0 +1,387 @@
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# Displaced_A15.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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1 64 -753.4390371641038 -754.220443 0.012209466185879592 7.735924628126515 8.398670476926332 0.11471486403630858
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2 64 -752.9893805690325 -753.865255 0.013685537983867846 8.849199822743731 9.134430544814492 0.1287092082190108
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3 64 -753.3208522149914 -754.0221 0.010956996640759442 8.322448690370658 9.01726110188127 0.1154364646232066
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4 64 -753.5955479674111 -754.279613 0.010688516134202075 7.7086313803157775 8.381725091649153 0.1057752415148796
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5 64 -753.0525448338192 -753.777209 0.011322877596574799 8.902153463465423 9.478314476700007 0.11903245070754352
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6 64 -753.3492630869637 -754.048643 0.010927811141192123 7.81023310317775 8.465317937559755 0.11274191058311141
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7 64 -753.6490826073998 -754.317603 0.010445631134377464 7.444807443112883 8.127690490502268 0.10226834361187016
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8 64 -753.3275351288926 -753.969161 0.010025404236053248 8.529201152499782 9.425464951766411 0.10637302865372293
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9 64 -753.3951654622119 -754.141988 0.011669102152938038 8.16991800707869 8.821346913268911 0.11395803476723405
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# Displaced_BCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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10 54 -631.7256313896924 -631.019667 0.013073414623931967 15.431379796091193 16.625876002911852 0.264444097524148
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11 54 -632.2717820636577 -631.719595 0.01022568636403144 14.520227684358721 15.58666626272206 0.22342919931789004
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12 54 -631.9433981907679 -631.386255 0.010317466495701377 15.214742453159198 15.923788831679882 0.225965745861654
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13 54 -633.0715326903247 -632.575826 0.00917975352453166 13.38722266334797 14.55977161807516 0.20468605551170418
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14 54 -630.8934956889983 -630.450212 0.008208957203673132 16.552089448683777 16.963407263806737 0.23634113047281868
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15 54 -632.0720277940635 -631.669379 0.007456459149323193 15.243544791874637 16.057573148572235 0.22775532002383259
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16 54 -632.8026455141238 -632.431277 0.006877194705996064 14.211466448872589 14.698107183802986 0.20251384172737405
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17 54 -631.6802089850705 -630.960068 0.013335944167973022 14.712341577383867 15.9907314848333 0.2281495609720177
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18 54 -625.0384776341372 -623.378198 0.03074591915068831 23.40214759902482 24.67640432462571 0.34986827372477813
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# Displaced_FCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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19 48 -555.9699048113583 -555.899463 0.0014675377366325886 6.076723575154492 6.084617062577644 0.07097225707130976
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20 48 -555.95137254626 -555.922478 0.0006019697137512973 6.276808111529496 6.297071211051453 0.09304007972961932
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21 48 -555.8352575474581 -555.800269 0.0007289280720452022 6.149373532323564 6.021098635803518 0.08156835289126887
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22 48 -556.264633534625 -556.196151 0.0014267194713539766 5.061971944049108 5.127955094071613 0.08671676413684176
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23 48 -555.628053366446 -555.488929 0.0028984243009588795 6.8426911471013785 7.050223458554702 0.08140862085007508
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24 48 -556.1096232721641 -556.027926 0.0017020265034185893 5.6575861581871125 5.611881174158804 0.07972132791712566
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25 48 -556.0586145367726 -555.968399 0.0018794903494286548 5.876517223570426 5.9792171885302 0.07481336674978031
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26 48 -556.0087786390253 -556.047132 0.0007990283536400966 5.749737375760432 5.544452585448 0.08230729218356654
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27 48 -555.8257619348691 -555.747848 0.001623206976439917 6.3607241579280185 6.478925680043952 0.09531890226105708
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# Elastic_BCC.xyz
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| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
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28 2 -23.683550425836106 -23.689367 0.002908287081947236 0.0006476690606100506 0.0006222748588847215 7.473203179895114e-06
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29 2 -23.682831250962032 -23.689888 0.003528374518984023 0.0006432761441038811 0.0006166052221640683 7.12712060611385e-06
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30 2 -23.682952614081657 -23.689996 0.0035216929591719293 0.0009101925705850688 0.0008810425642385276 1.137157094848765e-05
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31 2 -23.681098785571074 -23.690957 0.004929107214463713 1.0425659377597921e-06 0 4.1595148982290507e-07
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32 2 -23.679217057190286 -23.690521 0.005651971404857292 0.0006251577904923301 0.0005982273815197694 7.343256880007552e-06
|
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33 2 -23.67787458349784 -23.69038 0.0062527082510808185 0.0006209549820895662 0.0005925723584508478 7.867520408564206e-06
|
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34 2 -23.68417045886337 -23.689202 0.002515770568315645 0.0006510533157843921 0.000627936302502093 6.902839417182741e-06
|
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35 2 -23.681714227242995 -23.690482 0.0043838863785019555 0.0009007679020409553 0.0008640138887772579 1.2830085833770798e-05
|
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36 2 -23.683028429485855 -23.689902 0.003436785257072472 0.0006422803142679817 0.0006152154094299004 8.366793181509982e-06
|
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37 2 -23.68065708872868 -23.690563 0.004952955635660672 0.0006308861593817567 0.0006038725030997851 7.23370030159855e-06
|
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38 2 -23.683393925971956 -23.690207 0.0034065370140226037 0.0011163849232465456 0.001073697350280795 1.7428869498402365e-05
|
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39 2 -23.683710082538187 -23.689285 0.002787458730907133 0.0009201854886151864 0.0008900134830439369 1.0813705331575841e-05
|
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40 2 -23.68346034111359 -23.689768 0.0031538294432049696 0.001118468982097365 0.0010802490453594485 1.5612631100747896e-05
|
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41 2 -23.682260284239348 -23.68968 0.003709857880325629 0.0009056805345809504 0.0008680034562143172 1.294225924427312e-05
|
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42 2 -23.68261525336224 -23.690074 0.0037293733188796807 0.0014343132365964954 0.001373818765339883 2.3643105012748138e-05
|
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43 2 -23.68471120332157 -23.688108 0.0016983983392151458 0.0006578004816139588 0.0006336134468270066 7.71052550758202e-06
|
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44 2 -23.684069319442983 -23.689241 0.002585840278507945 0.0009210090572386523 0.0008880101350772974 1.1437393762551845e-05
|
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45 2 -23.683864034265167 -23.68952 0.002827982867417589 0.0009167488450816642 0.0008860011286674525 1.0705798453266074e-05
|
||||
46 2 -23.68526333138765 -23.686278 0.0005073343061763325 0.0006658873018335455 0.0006406777661195993 8.368566979711719e-06
|
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47 2 -23.6763131724025 -23.690097 0.006891913798749982 0.0008723081558420834 0.0008410160521654744 1.0770084140311397e-05
|
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48 2 -23.678370717741178 -23.690811 0.006220141129411161 0.0008799687146539332 0.0008500070587942196 1.0563637012251327e-05
|
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49 2 -23.679834898514077 -23.690266 0.005215550742962094 0.001090220434605017 0.0010443227470470994 1.8746536921041234e-05
|
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50 2 -23.68211557129986 -23.690597 0.004240714350070007 0.0011040891263559836 0.0010508330029076933 2.174236530787448e-05
|
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51 2 -23.680523087877464 -23.690673 0.0050749560612679545 0.0006301839849079828 0.0006038907185907066 7.6298354322976e-06
|
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52 2 -23.681873678503973 -23.690551 0.004338660748013368 0.0009009015586228429 0.0008590064027700842 1.4407738831429123e-05
|
||||
53 2 -23.68193367047911 -23.690693 0.004379664760444157 0.0008999859775073009 0.00085901105930017 1.4706470693579161e-05
|
||||
54 2 -23.68099077081365 -23.69021 0.004609614593174882 0.0008986014400446616 0.0008730051546239576 9.195532781796746e-06
|
||||
55 2 -23.684282362233557 -23.688943 0.002330318883220883 0.0009218654036557117 0.0008800306812833288 1.5750862008591304e-05
|
||||
56 2 -23.67844250067243 -23.690136 0.005846749663785289 0.0006229280902512651 0.0005939966329870902 8.165007953361056e-06
|
||||
57 2 -23.684959166079047 -23.687444 0.0012424169604763335 0.0009334481732756087 0.0009030592450110901 1.2459662318150843e-05
|
||||
58 2 -23.683650087845457 -23.689801 0.0030754560772709993 0.0009146886884842877 0.0008740011441640107 1.3790680750806896e-05
|
||||
59 2 -23.681502954637324 -23.690408 0.0044525226813387775 8.676768027222693e-07 0 3.2406803636593484e-07
|
||||
60 2 -23.681176989612123 -23.690362 0.004592505193938834 0.0006335685070475168 0.0006067503605272931 9.151647656011216e-06
|
||||
61 2 -23.672313219526025 -23.688881 0.008283890236986835 0.0008552029645733772 0.000825005454527423 1.060295873976674e-05
|
||||
62 2 -23.67915431835819 -23.690515 0.005680340820905627 0.0015324336905243176 0.0014757797938717012 2.0299663159082363e-05
|
||||
63 2 -23.67788652758939 -23.690551 0.006332236205304653 0.0006218059552373173 0.000599659903612039 7.059369678985921e-06
|
||||
64 2 -23.683181776587464 -23.689487 0.003152611706267905 0.000646013284150696 0.0006194384553771262 7.3065381977169395e-06
|
||||
65 2 -23.683424325005788 -23.68986 0.003217837497105691 0.0009128387045126453 0.0008860124152629014 1.0063321028266126e-05
|
||||
66 2 -23.68379589919024 -23.689288 0.002746050404880407 0.001450141556905645 0.0013964791441335596 1.634580259060332e-05
|
||||
67 2 -23.67702679300891 -23.690457 0.006715103495544383 0.0006177094680845218 0.000593983164744591 6.8462580168569485e-06
|
||||
68 2 -23.67554712073131 -23.689792 0.0071224396343456675 0.000868432135840376 0.0008340587509282545 1.3708589187725306e-05
|
||||
69 2 -23.675858694215037 -23.690006 0.007073652892481519 0.0006135944935729855 0.0005897694464788762 7.83778725733048e-06
|
||||
70 2 -23.677758808448832 -23.690571 0.006406095775583154 0.0006197498816914618 0.0005939781140749213 7.168262650792544e-06
|
||||
71 2 -23.682719000648042 -23.690213 0.0037469996759789126 0.0011105542746956958 0.0010843154522554772 1.0715208168731122e-05
|
||||
72 2 -23.678725752626544 -23.690617 0.005945623686727686 0.0006240186413478946 0.000602468256425183 6.387201431443005e-06
|
||||
73 2 -23.682334352336046 -23.689761 0.003713323831977533 0.0009081453932018793 0.0008790688255193674 1.176612909262191e-05
|
||||
74 2 -23.67675240145185 -23.69027 0.006758799274075855 7.17691402286202e-07 0 2.1257441413519382e-07
|
||||
75 2 -23.68166576351393 -23.690599 0.004466618243034404 0.0006366113391463507 0.0006137752031485143 6.341504138067615e-06
|
||||
76 2 -23.679997159054324 -23.69061 0.005306420472837914 9.68297627904574e-07 0 3.9524897970133417e-07
|
||||
77 2 -23.680105354455197 -23.690603 0.00524882277240124 0.0008909316210346347 0.0008590331774733733 1.2098383000759847e-05
|
||||
78 2 -23.684906304074044 -23.687908 0.0015008479629781135 0.0009326791341411301 0.0009010105437784844 1.1591749518708354e-05
|
||||
79 2 -23.67952847050153 -23.690688 0.005579764749235494 0.0008876851852543994 0.0008470064934816027 1.3731787625273666e-05
|
||||
80 2 -23.68317941070615 -23.689988 0.0034042946469252655 0.0006441846369170724 0.0006194465271514563 7.19614292054743e-06
|
||||
81 2 -23.68323767884479 -23.689613 0.0031876605776055555 0.0009115392643256424 0.0008740732234773012 1.4947898528959976e-05
|
||||
82 2 -23.681832361665275 -23.690678 0.004422819167361425 0.0006364078285914888 0.000612375701673409 7.2248581364959325e-06
|
||||
83 2 -23.681980869126615 -23.69017 0.004094565436691511 0.0009027683623112168 0.0008750051428420292 9.3842090089029e-06
|
||||
84 2 -23.684851886136478 -23.687892 0.0015200569317617152 0.0011405066804790595 0.0011120701416727273 1.1609334645548223e-05
|
||||
85 2 -23.68273004788819 -23.690132 0.0037009760559048033 0.0009071538291377761 0.0008680184329840007 1.4544155771949215e-05
|
||||
86 2 -23.680199604706278 -23.690843 0.005321697646861523 0.0006294962264420931 0.0006081134762525825 5.673200865478288e-06
|
||||
87 2 -23.67959883201056 -23.690598 0.005499583994721391 0.0012573990170221027 0.0012176748334428202 1.1962459483788674e-05
|
||||
88 2 -23.678714550705017 -23.690656 0.005970724647491821 0.0006241805685096341 0.0006024765555604633 6.895066613812279e-06
|
||||
89 2 -23.678868845606974 -23.690254 0.005692577196512616 0.0010830560583688633 0.0010434960469498675 1.615531974467767e-05
|
||||
90 2 -23.679636012550866 -23.690694 0.005528993724567499 0.0006263875555739933 0.0006010740387007244 7.903535867312302e-06
|
||||
91 2 -23.68204319957322 -23.690097 0.004026900213391471 0.0009027574369821415 0.0008730234819293235 1.1234808822636416e-05
|
||||
92 2 -23.684779030659794 -23.688402 0.0018114846701031695 0.0006565952410330302 0.0006321803540129985 7.524678789978178e-06
|
||||
93 2 -23.684267663732218 -23.688669 0.0022006681338915257 0.0011318841069041317 0.0010924742559895863 1.6088966104365835e-05
|
||||
94 2 -23.6801958270552 -23.690538 0.005171086472399722 0.0008909214366258949 0.0008610145178799253 1.0067269553104154e-05
|
||||
95 2 -23.682919676394246 -23.689722 0.003401161802877084 0.0006455663982914617 0.0006251287867311823 7.046463004824736e-06
|
||||
96 2 -23.67897279232852 -23.690581 0.005804103835741259 7.440743961735334e-07 0 2.351667849277156e-07
|
||||
97 2 -23.684102154488617 -23.688755 0.002326422755691837 0.000651021540917714 0.0006251143895320279 8.030695395389947e-06
|
||||
98 2 -23.673697689538358 -23.689312 0.00780715523082165 0.0008603704996500703 0.0008290597083443387 1.2755093731609548e-05
|
||||
99 2 -23.684908080506105 -23.687388 0.001239959746946795 0.001144248920960478 0.0011202374748239769 9.804224589599534e-06
|
||||
100 2 -23.681765120900465 -23.690664 0.004449439549768286 0.0006357549988964316 0.000610940258945177 6.039081414857188e-06
|
||||
101 2 -23.674525358448275 -23.68941 0.0074423207758620435 0.0006109707439648643 0.0005883553348105209 7.479343299720911e-06
|
||||
102 2 -23.68323252762157 -23.690035 0.0034012361892159504 0.0009114851180627299 0.0008810062428836699 1.0600379882997233e-05
|
||||
103 2 -23.67586856739315 -23.690015 0.007073216303425056 0.0008691580498027691 0.0008450195264016091 9.413574801247564e-06
|
||||
104 2 -23.67858055965984 -23.690752 0.006085720170080577 0.0006235474013336665 0.0005996415596004001 6.797601407207187e-06
|
||||
105 2 -23.68299431812652 -23.689825 0.0034153409367387866 0.0009121092589055898 0.0008800215906442294 1.1017205307566486e-05
|
||||
106 2 -23.67878042419134 -23.690562 0.0058907879043292866 0.0008835102811462565 0.0008560011682235019 9.575574604848053e-06
|
||||
107 2 -23.678762498808723 -23.690622 0.0059297505956390495 0.0008821088588852901 0.000839001787840765 1.48415403356391e-05
|
||||
108 2 -23.684361396205187 -23.688764 0.0022013018974060827 0.0009237282497261948 0.0008910185183260783 1.2094603882952312e-05
|
||||
109 2 -23.68342408848132 -23.690011 0.0032934557593389258 0.0006455203521600349 0.000619428769109088 6.989024552497314e-06
|
||||
110 2 -23.68477972117026 -23.687696 0.0014581394148702742 0.001141797420793067 0.0010875899962761704 2.2136533595431928e-05
|
||||
111 2 -23.679797456261987 -23.691019 0.005610771869006825 0.0008874593656829192 0.0008540035128733372 1.1308580071499436e-05
|
||||
112 2 -23.68441734130927 -23.689025 0.002303829345365216 6.714174569661466e-07 0 2.6447613316656765e-07
|
||||
113 2 -23.682105456254806 -23.689952 0.003923271872597667 7.375812178050898e-07 0 2.877101058916965e-07
|
||||
114 2 -23.67937342123489 -23.69061 0.005618289382555375 0.0008858347680388939 0.0008580011655003739 9.722683357217071e-06
|
||||
115 2 -23.68101018453542 -23.690595 0.00479240773228895 0.0008941992428998503 0.0008680069124148724 9.370872496748039e-06
|
||||
116 2 -23.677454858941502 -23.690231 0.00638807052924939 0.0006184384235796828 0.0005925892337867774 8.312417307371275e-06
|
||||
117 2 -23.67811452116975 -23.690469 0.0061772394151251575 0.000878804667677752 0.0008500294112558695 1.135289336543847e-05
|
||||
118 2 -23.682809722962578 -23.690482 0.0038361385187108965 0.0009064559022957019 0.0008740102974221756 1.1795189600043007e-05
|
||||
119 2 -23.674450464506908 -23.689613 0.0075812677465467715 0.000863581678967804 0.0008320192305469868 1.187361185754213e-05
|
||||
120 2 -23.685032339902623 -23.687426 0.001196830048687758 0.0011440058831772627 0.0010957773496472721 1.970496692017784e-05
|
||||
121 2 -23.683041229839738 -23.689562 0.00326038508013049 0.0006464166281935267 0.0006265237425668717 6.301725780075707e-06
|
||||
122 2 -23.68136426085189 -23.6904 0.004517869574055311 4.267895574422419e-07 0 1.7302665914307783e-07
|
||||
123 2 -23.678449205484004 -23.690561 0.0060558972579976 0.0006225018015823756 0.0005982273815197696 6.582396045263278e-06
|
||||
124 2 -23.672940099902256 -23.689107 0.00808345004887201 0.0008575379677608716 0.0008180073349304395 1.391602695174841e-05
|
||||
125 2 -23.681254362912625 -23.690145 0.004445318543687904 0.0008995456445260469 0.0008740766556772925 1.085109075932464e-05
|
||||
126 2 -23.6777955669874 -23.690482 0.006343216506300209 0.0006205800359948947 0.0005939983164959308 8.129410925754034e-06
|
||||
127 2 -23.683200225756078 -23.689864 0.0033318871219609747 0.0009128887481994056 0.0008860124152629013 9.97773475703211e-06
|
||||
# Elastic_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
128 4 -46.449419378885224 -46.437936 0.002870844721305943 0.0007059505124552927 0.0012659494460680492 0.00015753512090699396
|
||||
129 4 -46.45314527745364 -46.438504 0.0036603193634103803 0.0007168985659970245 0.0014925494966666934 0.00020422649053638607
|
||||
130 4 -46.446820762594065 -46.436378 0.0026106906485168224 0.0004860981347671695 0.0008105923759819111 0.00011091932935284437
|
||||
131 4 -46.453553786568264 -46.441551 0.0030006966420668135 0.0008594099435884955 0.0012836751925623551 0.00012412472730139202
|
||||
132 4 -46.42401968274715 -46.416957 0.0017656706867885674 0.0007451662185750703 0.0011861458594962088 0.00012127805582189223
|
||||
133 4 -46.45075505327326 -46.440495 0.002565013318315934 0.0007246800405313338 0.001212440514004708 0.00011294088258524812
|
||||
134 4 -46.45010223131367 -46.437972 0.0030325578284173815 0.0011124126220772646 0.0023582264522305743 0.00031785391712200886
|
||||
135 4 -46.46241820910014 -46.44586 0.00413955227503493 0.001073811828727141 0.0020339498518891753 0.00027141509249225794
|
||||
136 4 -46.44739559038582 -46.435744 0.0029128975964543002 0.0008366669265193104 0.0016908494906407252 0.0002714270233400004
|
||||
137 4 -46.45234519528347 -46.438209 0.003534048820867497 0.0007011638128677849 0.0011600499989224602 0.00011030104374815932
|
||||
138 4 -46.4363951990785 -46.42629 0.0025262997696238187 0.0004829889576362218 0.0005297018029042378 1.4969275933609732e-05
|
||||
139 4 -46.45463652243057 -46.443301 0.0028338806076426692 0.000855049660239352 0.0018184215682838787 0.00024050388687660347
|
||||
140 4 -46.45132385764979 -46.439002 0.003080464412446915 0.0009776437682034876 0.00141697353539154 0.00011509877704426502
|
||||
141 4 -46.44219404566512 -46.432438 0.0024390114162802234 0.0008916562245204723 0.0010104691979471716 5.904351902924403e-05
|
||||
142 4 -46.41838031946044 -46.412654 0.0014315798651090006 0.0010993862670281033 0.0018019597664764885 0.00019133118780950242
|
||||
143 4 -46.455923399395104 -46.443231 0.0031730998487766726 0.0006931717467124459 0.0016915909671075926 0.00021075721301096312
|
||||
144 4 -46.44135996997971 -46.431513 0.0024617424949262556 0.0011445971446117037 0.001680544852123858 0.00013452706562123548
|
||||
145 4 -46.44453730612591 -46.435608 0.002232326531476758 0.0007081471854312233 0.0009593039143045338 5.897538221045286e-05
|
||||
146 4 -46.45126272029734 -46.437689 0.0033934300743361234 0.0007229338604145363 0.00121770850370686 0.00014247445169003704
|
||||
147 4 -46.437496373558425 -46.428447 0.0022623433896065137 0.000867864760327174 0.002060081551783812 0.00030871963438852966
|
||||
148 4 -46.44290243879759 -46.432255 0.002661859699397695 0.0005285309463279407 0.0006274201144368897 5.6467895716272644e-05
|
||||
149 4 -46.45479908196509 -46.442315 0.00312102049127283 0.0008613398215704701 0.002424436841825334 0.00041188527103212764
|
||||
150 4 -46.44914733842139 -46.436613 0.003133584605347295 0.00048299355927062496 0.0005321240456885968 3.9069041897419854e-05
|
||||
151 4 -46.440897049942485 -46.430825 0.002518012485621668 0.000751638990042375 0.0013999871427981042 0.00016799849154488928
|
||||
152 4 -46.44330901237248 -46.43312 0.00254725309311965 0.0004849740550639579 0.0007272771136231361 6.331929220965711e-05
|
||||
153 4 -46.44514050645867 -46.434347 0.0026983766146670973 0.0007119851185296598 0.0012844516339668068 0.00015873055718315827
|
||||
154 4 -46.43963781199474 -46.430573 0.002266202998685074 0.0007257899072795773 0.0013157461761297276 0.00014305890422417234
|
||||
155 4 -46.46201463818412 -46.445665 0.00408740954603104 0.0008319923196626293 0.0018078915896701322 0.00027299948563328105
|
||||
156 4 -46.44734366308229 -46.435898 0.0028614157705728616 0.0007089367277978006 0.0018693009388538807 0.0002655935684572624
|
||||
157 4 -46.452762489856646 -46.442107 0.002663872464161443 0.0005069910784459586 0.0006020930160697763 3.2052038652122746e-05
|
||||
158 4 -46.44683257345916 -46.434432 0.003100143364790142 0.0008347024803112542 0.001092982159049268 9.517247779204954e-05
|
||||
159 4 -46.45030335031049 -46.436308 0.0034988375776237035 0.0009913871329626281 0.0018391508910364043 0.00024912330027183167
|
||||
160 4 -46.43241704396975 -46.423938 0.0021197609924374916 0.0007728067973914503 0.001463463016273387 0.00019917724528171728
|
||||
161 4 -46.43696424697347 -46.428115 0.0022123117433672235 0.0005387066304819582 0.0008584497655658133 9.335923333310862e-05
|
||||
162 4 -46.43547574970131 -46.4269 0.002143937425326925 0.0010053604531392894 0.001845719913746395 0.0002452373931423159
|
||||
163 4 -46.43185011810819 -46.421142 0.00267702952704596 0.0009126886641314256 0.0013091501059847952 9.422144865413522e-05
|
||||
164 4 -46.441027931074885 -46.432233 0.002198732768722067 0.0006930676564169715 0.0007253109677924358 2.4465462785215792e-05
|
||||
165 4 -46.44092669813916 -46.429408 0.0028796745347889896 0.0007160453850936812 0.0010683276650915673 9.398920583867938e-05
|
||||
166 4 -46.45969531395687 -46.445145 0.0036375784892186402 0.0008295265373233167 0.0017760382878755743 0.00024241817345740878
|
||||
167 4 -46.445788312005085 -46.435868 0.0024800780012714796 0.00100314188656418 0.0023760747042128115 0.0003903232532308255
|
||||
168 4 -46.45154490028276 -46.439663 0.0029704750706898153 0.0004754947190028507 0.0011194034125372317 0.00011583612260448706
|
||||
169 4 -46.43606532710346 -46.428287 0.001944581775864762 0.0010326775464137706 0.001277000391542618 7.062829560535224e-05
|
||||
170 4 -46.43233195766974 -46.424584 0.0019369894174339208 0.0005466185655494344 0.0008032957114288611 5.904556268523887e-05
|
||||
171 4 -46.41876087497561 -46.413045 0.0014289687439035248 0.0008981113429594248 0.001248322073825501 7.402047779132758e-05
|
||||
172 4 -46.44592630332222 -46.436994 0.002233075830554654 0.0008463264433178464 0.0013319391878010044 0.00016929450548613942
|
||||
173 4 -46.45734620675238 -46.443604 0.003435551688095728 0.0007005851479947928 0.0011770463032523403 0.00012299374593144577
|
||||
174 4 -46.45312682749826 -46.439718 0.0033522068745650557 6.681200720495586e-07 0 1.7738214171819384e-07
|
||||
175 4 -46.44918479616406 -46.435527 0.0034144490410152883 0.0008657925432039532 0.0009338393866184911 5.636202207533206e-05
|
||||
176 4 -46.445141875971004 -46.434787 0.002588718992750927 0.0008849577339569384 0.0011732919500277842 7.007852066675434e-05
|
||||
177 4 -46.447851201401 -46.434929 0.0032305503502509936 0.001002499957078758 0.0013494917561808224 8.897716401849655e-05
|
||||
178 4 -46.43668063353927 -46.426499 0.002545408384817094 0.0009092113669950197 0.0012489379488189155 9.236935178712532e-05
|
||||
179 4 -46.44928974424966 -46.437025 0.00306618606241571 0.0006791254357170951 0.0009384188830154686 7.462556000400733e-05
|
||||
180 4 -46.43879791459252 -46.428937 0.0024652286481305907 0.0008989419121011563 0.0012863529842154521 0.00010919795154973112
|
||||
181 4 -46.454107459780765 -46.442516 0.0028978649451918415 0.0005036271279247575 0.0009485546900416443 0.00014198169492589613
|
||||
182 4 -46.44054999980222 -46.428736 0.0029534999505553827 0.0007535697012509794 0.001424321592899581 0.00016920328384481347
|
||||
183 4 -46.444259605870684 -46.433359 0.0027251514676702726 0.0008908886341775989 0.001276381604380132 0.00010374432031801368
|
||||
184 4 -46.45257081525463 -46.438799 0.0034429538136571125 0.0006854672646123359 0.0008186940820599596 3.69327661558896e-05
|
||||
185 4 -46.454766566267466 -46.441993 0.0031933915668673762 0.000700170884480053 0.001887735150914979 0.00026731835922615035
|
||||
186 4 -46.44945544711332 -46.439033 0.0026056117783301858 0.0006781466154773459 0.0008215680130092699 5.231575765831949e-05
|
||||
187 4 -46.44853153750023 -46.436967 0.0028911343750568363 0.0008575232991590758 0.0014823235139469384 0.00018091399464035315
|
||||
188 4 -46.43754325086977 -46.427245 0.002574562717443385 0.0008765266342616594 0.0012938856209109056 0.00010153952993677622
|
||||
189 4 -46.4513019292496 -46.438046 0.003313982312400654 0.0009900586759261129 0.0016272885423304622 0.00017530798489826007
|
||||
190 4 -46.4280656680429 -46.420083 0.001995667010724844 0.0011576950634846583 0.002395244872659161 0.00036599064609429483
|
||||
191 4 -46.46059498709331 -46.445247 0.0038369967733267174 0.000686903916904257 0.0012193309640946546 0.00012808375704186076
|
||||
192 4 -46.459025785171164 -46.446044 0.003245446292790888 0.0006819062231244177 0.0013053290772828128 0.00014055077307399273
|
||||
193 4 -46.447207626581196 -46.434472 0.003183906645299217 0.0007033250304638228 0.0008323340675474 6.714689687009537e-05
|
||||
194 4 -46.45647747568918 -46.44458 0.0029743689222936354 0.0004969729000586183 0.0009744208536356352 8.595927163183941e-05
|
||||
195 4 -46.45401291587393 -46.441776 0.0030592289684836516 0.0008612512056224982 0.0013392318693937952 0.00013998143775270926
|
||||
196 4 -46.44930185283699 -46.436389 0.003228213209247599 0.0010034770631658098 0.0017867411676009484 0.00020411915643921055
|
||||
197 4 -46.459861895775845 -46.446416 0.0033614739439613572 0.000488594160981812 0.0006588778338963909 6.598253781112791e-05
|
||||
198 4 -46.465703400979386 -46.449806 0.003974350244845937 0.0009395124125059612 0.002135055034419488 0.0003147147500251622
|
||||
199 4 -46.434618465244455 -46.427189 0.0018573663111141059 0.0007681988530765825 0.0010507882755341346 7.240029742800449e-05
|
||||
200 4 -46.43616012456896 -46.427857 0.0020757811422384975 0.0007642483633567896 0.001487666629322578 0.00018340351317215186
|
||||
201 4 -46.45574260525927 -46.44004 0.003925651314816037 0.0005000785448087984 0.0007572027469575109 5.8185902022429345e-05
|
||||
202 4 -46.44835282564956 -46.437214 0.0027847064123900367 0.0007072954154425436 0.001505586264549461 0.0001800441773805574
|
||||
203 4 -46.431615521115596 -46.422628 0.002246880278898189 0.0007344706004608605 0.0016017134575197897 0.00026161414991457817
|
||||
204 4 -46.45731094750583 -46.443535 0.003443986876458638 0.0009771773438897833 0.0015903043733826552 0.00017020458593514665
|
||||
205 4 -46.45140865815183 -46.439922 0.0028716645379560646 0.0008658041861061098 0.0015304933845005665 0.00015364490088172255
|
||||
206 4 -46.449569627854146 -46.437675 0.002973656963536797 0.001119442304883411 0.002440246094147064 0.00040760051063783273
|
||||
207 4 -46.4583829767578 -46.445558 0.003206244189449592 0.0006753640397538645 0.0011339241597214515 0.00012024341081305237
|
||||
208 4 -46.451268042277675 -46.439106 0.003040510569418231 0.000989413583058733 0.0018307310015400948 0.00024633503976515236
|
||||
209 4 -46.45824710812023 -46.443073 0.003793527030058641 0.0004749402927287411 0.0005766870901971016 2.8811396973629894e-05
|
||||
210 4 -46.45358101693048 -46.4397 0.003470254232619041 0.0006954516211522216 0.0012041744059728225 0.00011613050928430017
|
||||
211 4 -46.448156060799796 -46.436374 0.0029455151999489004 0.0007321360077954635 0.0014616565944160756 0.00022875618669642586
|
||||
212 4 -46.43662351947536 -46.426557 0.002516629868839715 0.0007296579888705836 0.0013596242127882248 0.00012567024626342974
|
||||
213 4 -46.44481234126917 -46.434009 0.0027008353172917055 0.0008676630919453794 0.0013911311943882213 0.0001548295709251023
|
||||
214 4 -46.44728684790516 -46.436262 0.0027562119762905013 0.0011124532015664346 0.002503347159304918 0.00032180781020856307
|
||||
215 4 -46.4440960725312 -46.434505 0.0023977681328002376 0.0008656176995905363 0.0010416371729157902 5.0256229364311745e-05
|
||||
216 4 -46.45092745539074 -46.438768 0.0030398638476842876 0.0008453593746008044 0.0010982850267576263 8.722900779574594e-05
|
||||
217 4 -46.45107993509902 -46.440254 0.0027064837747534654 0.00048824859173510627 0.000606989291503565 5.8412978354836905e-05
|
||||
218 4 -46.43457247574509 -46.42286 0.002928118936273094 0.0004966701696984103 0.0007365242697969973 7.580604706675162e-05
|
||||
219 4 -46.42603852405342 -46.418078 0.0019901310133541017 0.0010489724772319322 0.002028412186908765 0.0002481860747851792
|
||||
220 4 -46.45342317155173 -46.440513 0.003227542887930923 0.0006995827567011135 0.0011581899671470135 0.0001378524597982769
|
||||
221 4 -46.41575493742518 -46.409824 0.001482734356294202 0.0007527977994234758 0.0017595738120351758 0.00023929190342972197
|
||||
222 4 -46.45492583800971 -46.440329 0.0036492095024271975 0.0005005573414804818 0.0009534044262536227 0.0001069299129887533
|
||||
223 4 -46.44997363418494 -46.43773 0.003060908546235197 0.0006817503197839165 0.0009261803280139349 7.406594239153779e-05
|
||||
224 4 -46.42531398596522 -46.416525 0.002197246491304483 0.0005574123984829012 0.0007573664898845208 5.999084188670149e-05
|
||||
225 4 -46.45383418835599 -46.440293 0.0033852970889984846 0.0006952778579969145 0.0007725386721711737 1.8967912200650827e-05
|
||||
226 4 -46.45276775293753 -46.43839 0.0035944382343835457 0.0005074067278331188 0.0005612022808221648 1.7048501220182102e-05
|
||||
227 4 -46.45371472608478 -46.438916 0.003699681521196041 0.0006927906710794425 0.0016508785539826967 0.00021608412407982916
|
||||
# GSF_110.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
228 24 -278.739448261058 -279.068761 0.01372136412258366 2.284609712452298 1.7563531607236627 0.04751025250566793
|
||||
229 24 -279.90147921573714 -279.784296 0.004882633989048202 0.9481136452153935 0.9057668890923312 0.024091449251364624
|
||||
230 24 -279.9930345834091 -279.901657 0.0038073993087124336 0.2793975866729669 0.0015659463592345684 0.011278221991559983
|
||||
231 24 -279.6325452242406 -279.584238 0.002012801010022732 1.5733816465810007 1.0355722476061242 0.05514579569231378
|
||||
232 24 -279.90148166266323 -279.784283 0.004883277610967222 0.9481032754913046 0.905639618850677 0.024120425167106118
|
||||
233 24 -279.18080124806863 -279.302158 0.005056531330474456 2.3891188371866305 1.77196513720784 0.06278114783916793
|
||||
234 24 -279.58906859105673 -279.55564 0.0013928579606978058 1.9510647863286978 1.4056265063522388 0.05372915532610325
|
||||
235 24 -279.0100891215767 -279.246939 0.009868744934304155 1.5761033579903676 0.48139641510505654 0.08186316538022802
|
||||
236 24 -279.18080522134665 -279.302157 0.005056324110557379 2.3891166644127657 1.7719533466996242 0.06278160954724368
|
||||
237 24 -279.0102375502916 -279.246935 0.009862393737850065 1.575285674402352 0.4809484797522494 0.08192552376695635
|
||||
238 24 -279.9930001653126 -279.896025 0.004040631888024393 0.28072677676393853 0.010605498385271668 0.011260869903753065
|
||||
239 24 -279.6328051480897 -279.584237 0.0020236728370714254 1.5722786868863698 1.035836120943849 0.05511223656496819
|
||||
240 24 -278.86075007654006 -279.124427 0.010986538477498678 2.3852747307340905 1.8095458871694858 0.06238817121884236
|
||||
241 24 -279.29190591647296 -279.379366 0.0036441701469603536 1.7789672506582184 0.898269270570913 0.07654340650757413
|
||||
242 24 -279.2918490640425 -279.37937 0.0036467056648964067 1.7789303275142387 0.8980813549985325 0.07655044273365744
|
||||
243 24 -278.8607478268928 -279.124427 0.010986632212800865 2.385274281567155 1.8095233743624317 0.06238403465986558
|
||||
244 24 -279.9930345834459 -279.901657 0.0038073993102448376 0.2793975848258766 0.001570374477632644 0.011277603239266031
|
||||
245 24 -279.9061139309274 -279.79264 0.004728080455308259 0.8363547188863095 0.8392614851641887 0.02424521197795241
|
||||
246 24 -279.99300016527536 -279.896025 0.004040631886473041 0.2807267786231102 0.010602432928342438 0.011261323513793981
|
||||
247 24 -278.89696993514394 -279.206496 0.01289691936900302 1.3891331839743348 0.005326518562813801 0.06646589334290492
|
||||
248 24 -279.589073028376 -279.55564 0.0013930428490003994 1.9510569002456686 1.4056318995939159 0.05372827873849301
|
||||
249 24 -279.90612473550664 -279.79264 0.004728530646109637 0.8363685632634088 0.8392625707893806 0.02424752361721317
|
||||
# GSF_112.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
250 30 -345.1450219557288 -345.175835 0.0010271014757070893 2.7173194971821832 1.0573953217004513 0.13920385992256804
|
||||
251 30 -346.8222185522381 -346.361714 0.01535015174126973 1.6322373485613355 1.2202849393785045 0.10106307991224969
|
||||
252 30 -346.3071027507994 -345.795524 0.017052625026646714 2.4362466308846837 2.112860875265572 0.11715934013603618
|
||||
253 30 -344.88601372875223 -345.164602 0.009286275708259002 3.3147787633933032 1.765832198707454 0.15759677446011214
|
||||
254 30 -346.96761301218453 -346.593523 0.012469667072817476 1.328225119563322 0.011488671289579136 0.0867336501905742
|
||||
255 30 -346.7947214978848 -346.396186 0.013284516596159316 1.7437079247599123 0.9954683928312341 0.09785709743694725
|
||||
256 30 -345.0963509144584 -345.319406 0.007435169518053423 3.7551265110704346 1.7720408520962492 0.18048991544072232
|
||||
257 30 -345.64880338196093 -345.594794 0.0018003127320317465 3.4299601696031115 1.516014156909493 0.16692725153224133
|
||||
258 30 -346.28571889379367 -345.98566 0.010001963126455848 2.7076655854015788 1.4062522652198646 0.135567347830497
|
||||
259 30 -345.70736983806177 -345.383994 0.01077919460205976 2.4642377742207775 0.9635743079908264 0.13377912603826436
|
||||
260 30 -346.967241343756 -346.582564 0.012822578125199395 1.3289966079030269 0.012674058702720292 0.0867365474720717
|
||||
261 30 -345.3320821616009 -345.452139 0.004001894613302663 4.516038363766923 2.7877194059915715 0.1519621208076951
|
||||
262 30 -346.96761983844345 -346.593523 0.012469894614781651 1.3282094312155743 0.011488340001932391 0.08673288204709362
|
||||
263 30 -345.5947013217084 -345.281949 0.010425077390279588 2.924115031189873 1.8731426858085318 0.13002077711700424
|
||||
264 30 -346.15834589490623 -345.928661 0.007656163163541881 3.427695980586221 2.1008744724980595 0.13299941726630277
|
||||
265 30 -344.6852467772316 -345.111657 0.014213674092278932 4.880436611796922 3.3580683192526024 0.1517799709330098
|
||||
266 30 -346.8149416103522 -346.367123 0.014927287011740493 1.7009938776519364 1.3357971308825305 0.10138601890366619
|
||||
267 30 -346.9671913058219 -346.582565 0.012820876860731308 1.3289846809202763 0.012547437347920888 0.08673752913957923
|
||||
268 30 -344.5298815893453 -344.91356 0.012789280355157947 4.310110687313955 3.4418344030629946 0.12938520146569457
|
||||
269 30 -346.3482193282649 -345.836703 0.017050544275497258 2.1780960179125843 1.6087691475914125 0.11778998088275645
|
||||
270 30 -344.91481192960117 -344.984307 0.002316502346627658 3.5198661609738178 2.542628781803588 0.12205494213422906
|
||||
271 30 -346.78546253187096 -346.393931 0.013051051062365104 1.9419773262083757 1.211680725041048 0.09899560109165166
|
||||
# Liquid.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
272 100 -1104.7443800669394 -1105.601723 0.008573429330606359 31.15937713289792 31.398538862958276 0.5823254415642086
|
||||
273 100 -1098.9963438565114 -1099.673012 0.006766681434885413 34.3263274387285 32.03167217885341 0.6352150929372125
|
||||
274 100 -1123.7499008571597 -1121.31506 0.0243484085715977 23.69893271426967 20.81076453205443 0.48399813874034286
|
||||
# Surface.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
275 24 -279.9930004492394 -279.911828 0.0033821853849739605 0.28072704732620796 0.00275309353273731 0.011629152919024936
|
||||
276 48 -551.0944516554606 -555.359452 0.08885417384457146 6.531048628273416 0.003020630397781231 0.1946214793904008
|
||||
277 40 -458.20934175888334 -459.216162 0.025170506027916418 5.604001964142627 5.046136400330455 0.10969248561120813
|
||||
278 40 -459.8569274527356 -461.144076 0.03217871368160985 2.687848581178364 0.005582740008275506 0.08164260423037972
|
||||
279 24 -279.89627101211363 -279.635146 0.010880208838067063 1.2363350260479538 1.2887998367287297 0.008642248335812055
|
||||
280 30 -346.96761341377777 -346.592525 0.012502947125924872 1.328224331654502 0.008446203407448815 0.0866775196960956
|
||||
281 30 -345.8876968558092 -345.744506 0.004773028526974106 3.9916281909889 3.1249613669778387 0.08608541898268014
|
||||
# Volume_A15.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
282 8 -66.46730818718417 -66.990732 0.06542797660197763 6.0301444584899875e-15 0 1.0418460076137375e-15
|
||||
283 8 -72.67688678060918 -72.957807 0.03511502742385275 1.8188882714724475e-14 0 3.0848443013005897e-15
|
||||
284 8 -94.2068913515095 -94.145745 0.007643293938686568 1.120126964868714e-14 0 1.6897887368456255e-15
|
||||
285 8 -94.43959930554486 -94.554682 0.014385336806892468 8.110245985011522e-15 0 1.3334217266054477e-15
|
||||
286 8 -79.39843481427653 -79.438363 0.004991023215433543 2.401721927299784e-14 0 3.448774830531557e-15
|
||||
287 8 -69.38881649254589 -69.627817 0.029875063431763493 3.811576920799142e-15 0 5.668208957754217e-16
|
||||
288 8 -83.0544675596831 -82.604907 0.056195069960388366 8.217277256975898e-15 0 1.1401470045857565e-15
|
||||
289 8 14.369139619261436 14.89048 0.06516754759232057 3.96465196031612e-14 0 6.0483663795000515e-15
|
||||
290 8 -94.13370638390991 -94.367599 0.029236577011261033 1.6027849366413103e-14 0 2.4082017744712e-15
|
||||
291 8 -89.3860486967599 -89.248227 0.017227712094987524 4.4920857845571074e-15 0 7.308968245448947e-16
|
||||
292 8 -87.4961331457086 -87.211997 0.03551701821357511 6.053067447403347e-15 0 9.750591537886304e-16
|
||||
293 8 -93.42132541787825 -93.66897 0.030955572765218875 3.6008353228542e-15 0 5.422845090373998e-16
|
||||
294 8 -8.05220200744081 -7.989166 0.007879500930101258 8.37615599717285e-14 0 1.4154647867576734e-14
|
||||
295 8 -85.37693466980387 -84.982834 0.04926258372548453 2.012901243728034e-15 0 3.2150208421436826e-16
|
||||
296 8 -92.37316599520237 -92.536373 0.020400875599703383 2.066747802032628e-14 0 3.3964440056729237e-15
|
||||
297 8 -26.571488014509377 -26.77612 0.025578998186327695 4.944811992692676e-14 0 8.786894746130533e-15
|
||||
298 8 -77.90862143818221 -77.544107 0.04556430477277651 6.110228986691089e-15 0 8.592663617671784e-16
|
||||
299 8 -80.5555942139656 -80.114217 0.055172151745701115 4.978258945317622e-15 0 7.753491136168004e-16
|
||||
300 8 -41.83480737798548 -42.143041 0.03852920275181493 4.5380392878684915e-14 0 7.209081326389942e-15
|
||||
301 8 -91.02064652028135 -91.040671 0.0025030599648321328 6.541093864860323e-15 0 8.98369920121489e-16
|
||||
302 8 -84.76860696915402 -84.499231 0.03367199614425331 3.4553710814806164e-14 0 6.141101805319978e-15
|
||||
303 8 -60.712306618297056 -61.825173 0.13910829771286792 1.473315489629463e-14 0 2.6831473963947103e-15
|
||||
304 8 -91.58119533929802 -91.156873 0.053040292412251944 3.08613560358531e-15 0 4.728747775295528e-16
|
||||
305 8 -54.286327846205914 -54.658744 0.046552019224260555 7.844344062905113e-14 0 1.3073670282202738e-14
|
||||
306 8 -72.29250987775148 -72.277255 0.0019068597189360048 1.8592457258830856e-15 0 2.8494640096539864e-16
|
||||
307 8 -75.14362522551714 -74.923334 0.02753640318964301 4.798971335323489e-15 0 7.290988559421896e-16
|
||||
308 8 -64.41770167110971 -64.798066 0.04754554111128684 1.1636017165215149e-14 0 1.828109423100225e-15
|
||||
309 8 -93.30049447178429 -93.048342 0.03151905897303564 6.39564015571583e-15 0 1.120481722993669e-15
|
||||
310 8 -63.56337379943347 -64.38702 0.10295577507081699 3.916665646444896e-15 0 6.006389685388654e-16
|
||||
311 8 -88.81213089938878 -88.352871 0.057407487423597914 1.3390294061933392e-14 0 2.2946054778483216e-15
|
||||
# Volume_BCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
312 2 -16.389215240182413 -16.763625 0.1872048799087942 7.391794945902238e-16 0 2.706168622523819e-16
|
||||
313 2 16.196246482301632 16.314145 0.058949258849184005 4.580372603963489e-14 0 1.5491658881631547e-14
|
||||
314 2 -21.24230444992619 -21.209071 0.016616724963094853 2.2948512556897744e-15 0 8.52330318836443e-16
|
||||
315 2 -15.80560305023002 -15.780524 0.012539525115010441 3.168531795878551e-14 0 1.279380247576345e-14
|
||||
316 2 -19.05541566138774 -19.002205 0.0266053306938705 2.1011350207924772e-15 0 7.175881017054773e-16
|
||||
317 2 -22.674158243817757 -22.620568 0.026795121908879338 1.2479403436383202e-15 0 4.706883031483736e-16
|
||||
318 2 4.0424736011404185 4.096885 0.027205699429790897 1.2123190937582117e-14 0 3.6938045215132815e-15
|
||||
319 2 56.210386679176736 56.26276 0.02618666041163209 1.4388716542864147e-13 0 5.070889793679957e-14
|
||||
320 2 -22.558104170422524 -22.585113 0.013504414788737762 4.059911185733466e-15 0 1.5913196686293911e-15
|
||||
321 2 -21.75997641267593 -21.795501 0.0177622936620363 5.389157964038493e-16 0 1.8041124150158794e-16
|
||||
322 2 33.30762745272851 33.110078 0.09877472636425466 2.3260153819853645e-14 0 8.455620463069616e-15
|
||||
323 2 -20.821568983888593 -20.885998 0.032214508055703917 7.560529131576252e-16 0 2.7755575615628914e-16
|
||||
324 2 -23.552386060591104 -23.601336 0.024474969704447957 6.521564423070088e-16 0 1.8823556717969167e-16
|
||||
325 2 -23.171474216911587 -23.207313 0.017919391544205965 7.678731675328524e-16 0 2.70141730972274e-16
|
||||
326 2 -19.781756815797394 -19.898089 0.058166092101302524 7.937712492470014e-15 0 3.2173338067783184e-15
|
||||
327 2 -23.450283635348274 -23.405474 0.022404817674136268 9.609381656298967e-16 0 3.108046227791779e-16
|
||||
328 2 -4.653024676035037 -4.781324 0.06414966198248129 2.550130858007384e-14 0 7.572067972638763e-15
|
||||
329 2 -18.67535879352914 -18.864936 0.09478860323543081 1.1701040968498854e-15 0 4.1402066959979794e-16
|
||||
330 2 -17.534418108765703 -17.813086 0.13933394561714785 2.309724214262959e-16 0 7.632783294297951e-17
|
||||
331 2 -11.048380148762785 -11.197201 0.07441042561860733 6.754757724254938e-15 0 2.288389385392738e-15
|
||||
332 2 -23.684909655838823 -23.696705 0.0058976720805894445 5.667762650383236e-16 0 1.964574336543734e-16
|
||||
# Volume_FCC.xyz
|
||||
| config | # atoms | energy | DFT energy | energy error | force | DFT force | force error |
|
||||
333 4 -19.13347922265706 -19.075994 0.014371305664264256 1.2674587096836563e-14 0 2.8909866941056552e-15
|
||||
334 4 -35.26070620807738 -34.873619 0.09677180201934554 1.9356336902258832e-15 0 4.519677456367906e-16
|
||||
335 4 -43.93366453110218 -43.950003 0.0040846172244553 8.860752879714915e-16 0 2.0469737016526324e-16
|
||||
336 4 -41.03690481092868 -40.991909 0.011248952732170636 3.702031330781809e-15 0 8.94647492662622e-16
|
||||
337 4 -43.42242782737713 -43.453929 0.007875293155718666 3.444429536492223e-14 0 9.89272733691168e-15
|
||||
338 4 -42.67380781365308 -42.686077 0.003067296586729995 1.6593612204935944e-15 0 3.524741262750375e-16
|
||||
339 4 -33.58853811608821 -33.224653 0.09097127902205138 1.006462581706231e-15 0 1.9660199394403813e-16
|
||||
340 4 -27.011636580625847 -26.862709 0.03723189515646208 8.171636482432781e-15 0 2.195515713251763e-15
|
||||
341 4 -25.590091468792146 -25.519883 0.0175521171980364 1.0343986046296224e-15 0 2.301399811462564e-16
|
||||
342 4 3.4418818051531552 3.463071 0.00529729871171114 2.1689862976731427e-14 0 5.2615665098136354e-15
|
||||
343 4 -31.907218209141885 -31.59595 0.07781705228547153 7.670224571430037e-16 0 2.1047978175185259e-16
|
||||
344 4 -45.06026254959207 -45.100466 0.010050862601982402 3.743471296378091e-15 0 9.82447663368852e-16
|
||||
345 4 -46.03951744948016 -46.052258 0.003185137629960977 9.068473334874784e-16 0 2.0816681711721685e-16
|
||||
346 4 -30.242968448077995 -30.001189 0.060444862019498835 1.8511417827596784e-16 0 4.2717565595928875e-17
|
||||
347 4 -22.958084049413888 -22.8504 0.026921012353471774 5.968255550949702e-16 0 1.3010426069826053e-16
|
||||
348 4 -9.129806457248064 -9.164691 0.008721135687983939 1.2718201397438407e-14 0 2.896409963722609e-15
|
||||
349 4 -24.217621737913273 -24.150343 0.016819684478318386 1.3280189137908218e-15 0 2.6917125935573455e-16
|
||||
350 4 -46.44757243313936 -46.426795 0.005194358284839495 2.1097432769115157e-15 0 5.608939238991676e-16
|
||||
351 4 -28.620710201064252 -28.451145 0.04239130026606297 3.807935061595118e-15 0 1.0633132106289504e-15
|
||||
352 4 40.315142241538865 40.341566 0.0066059396152837735 2.6988587583064673e-14 0 5.549690272536343e-15
|
||||
353 4 19.512005124380416 19.617912 0.026476718904896224 4.953963129005879e-14 0 1.0630359936215605e-14
|
||||
354 4 -27.063172312141294 -26.954384 0.02719707803532323 4.2746416544463365e-16 0 1.155036714421224e-16
|
||||
355 4 -46.368171636184556 -46.323696 0.011118909046139436 4.462841737237832e-15 0 1.2819606487468604e-15
|
||||
356 4 -45.872801325008396 -45.828947 0.010963581252099175 4.279559650962984e-15 0 1.2200888447703544e-15
|
||||
357 4 -38.471378510755876 -38.16029 0.07777212768896824 1.6121247356992433e-15 0 3.804826823975797e-16
|
||||
358 4 -33.067647342015434 -32.919741 0.03697658550385796 2.974136765539587e-14 0 8.431768015274935e-15
|
||||
359 4 -41.34512954729189 -41.272675 0.018113636822972623 7.15720788941016e-15 0 2.0560132372657303e-15
|
||||
360 4 -39.958286559381506 -39.753322 0.05124113984537715 3.4005674599510193e-15 0 8.738703457725505e-16
|
||||
361 4 -37.66196898540187 -37.547435 0.028633496350467524 4.931756832922592e-15 0 1.3121014691419575e-15
|
||||
362 4 -36.89708070510661 -36.52595 0.09278267627665215 1.3184309266582198e-15 0 2.859402529568437e-16
|
||||
363 4 -45.03333642367108 -45.016087 0.004312355917770461 7.840566313642486e-16 0 1.9110870293677826e-16
|
||||
@ -1 +0,0 @@
|
||||
../../../potentials/Ta_coeff.mlpod
|
||||
@ -1 +0,0 @@
|
||||
../../../potentials/Ta_param.mlpod
|
||||
@ -1,33 +0,0 @@
|
||||
POD_coefficients: 32
|
||||
-4.4439260833421228014
|
||||
4.2507792084373585695
|
||||
-2.3176353569548382438
|
||||
-3.9221278452116115076
|
||||
0.83911958875384196066
|
||||
-0.79841451681262742834
|
||||
0.26378942428791307684
|
||||
-21.611635060854631263
|
||||
-15.666044624950137276
|
||||
-39.299445394623148786
|
||||
8.1344794782934322086
|
||||
-42.618961100966139099
|
||||
2.8389669737584424247
|
||||
3.7860858346061583291
|
||||
5.3302525591736920063
|
||||
0.068458943342773789786
|
||||
2.9641410187201997495
|
||||
0.093199098324852111541
|
||||
-0.18687411268203737991
|
||||
-0.24053991843455554966
|
||||
-0.1671019331798810903
|
||||
0.53880267423258776383
|
||||
0.02234016517461668086
|
||||
-0.0016838416898756938377
|
||||
0.024818838088270261943
|
||||
-0.0051259453100856392643
|
||||
0.076934015821388271328
|
||||
-0.058872357394785461426
|
||||
-0.055300486774410462232
|
||||
-0.12649098545625736545
|
||||
0.11729161280074705542
|
||||
0.0026962163660570193091
|
||||
@ -1,111 +0,0 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
fitpod pod.txt data.txt
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** 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
|
||||
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
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
===============================================================
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 32 x 32
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
----------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
|
||||
----------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
|
||||
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
|
||||
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
|
||||
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
|
||||
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
|
||||
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
|
||||
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
|
||||
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
|
||||
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
|
||||
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
|
||||
----------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.012915 0.025804 0.122413 0.259832
|
||||
----------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,111 +0,0 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate fitpod for POD potential
|
||||
|
||||
fitpod pod.txt data.txt
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** 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
|
||||
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
|
||||
**************** End of Data File ****************
|
||||
**************** Begin of Training Data Set ****************
|
||||
---------------------------------------------------------------
|
||||
data file | number of configurations | number of atoms
|
||||
===============================================================
|
||||
Displaced_A15.xyz | 9 | 576
|
||||
Displaced_BCC.xyz | 9 | 486
|
||||
Displaced_FCC.xyz | 9 | 432
|
||||
Elastic_BCC.xyz | 100 | 200
|
||||
Elastic_FCC.xyz | 100 | 400
|
||||
GSF_110.xyz | 22 | 528
|
||||
GSF_112.xyz | 22 | 660
|
||||
Liquid.xyz | 3 | 300
|
||||
Surface.xyz | 7 | 236
|
||||
Volume_A15.xyz | 30 | 240
|
||||
Volume_BCC.xyz | 21 | 42
|
||||
Volume_FCC.xyz | 31 | 124
|
||||
---------------------------------------------------------------
|
||||
number of files: 12
|
||||
number of configurations in all files: 363
|
||||
number of atoms in all files: 4224
|
||||
minimum number of atoms: 2
|
||||
maximum number of atoms: 100
|
||||
**************** End of Training Data Set ****************
|
||||
**************** Begin of Memory Allocation ****************
|
||||
maximum number of atoms in periodic domain: 100
|
||||
maximum number of atoms in extended domain: 2700
|
||||
maximum number of neighbors in extended domain: 270000
|
||||
size of double memory: 223201
|
||||
size of int memory: 14709
|
||||
size of descriptor matrix: 32 x 32
|
||||
**************** End of Memory Allocation ****************
|
||||
**************** Begin of Least-Squares Fitting ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Least-Squares Fitting ****************
|
||||
**************** Begin of Error Calculation ****************
|
||||
Configuration: # 1
|
||||
Configuration: # 101
|
||||
Configuration: # 201
|
||||
Configuration: # 301
|
||||
**************** End of Error Calculation ****************
|
||||
**************** Begin of Error Analysis for the Training Data Set ****************
|
||||
----------------------------------------------------------------------------------------
|
||||
File | # configs | # atoms | MAE energy | RMSE energy | MAE force | RMSE force |
|
||||
----------------------------------------------------------------------------------------
|
||||
Displaced_A15.xyz 9 576 0.011326 0.011373 0.113223 0.141496
|
||||
Displaced_BCC.xyz 9 486 0.012158 0.013983 0.240350 0.311834
|
||||
Displaced_FCC.xyz 9 432 0.001459 0.001605 0.082874 0.104038
|
||||
Elastic_BCC.xyz 100 200 0.004442 0.004774 0.000010 0.000013
|
||||
Elastic_FCC.xyz 100 400 0.002855 0.002914 0.000147 0.000208
|
||||
GSF_110.xyz 22 528 0.005794 0.006857 0.047304 0.097750
|
||||
GSF_112.xyz 22 660 0.010592 0.011566 0.123316 0.191078
|
||||
Liquid.xyz 3 300 0.013230 0.015407 0.567180 0.757188
|
||||
Surface.xyz 7 236 0.025392 0.037556 0.096037 0.295185
|
||||
Volume_A15.xyz 30 240 0.039262 0.048655 0.000000 0.000000
|
||||
Volume_BCC.xyz 21 42 0.049805 0.067608 0.000000 0.000000
|
||||
Volume_FCC.xyz 31 124 0.030071 0.041758 0.000000 0.000000
|
||||
----------------------------------------------------------------------------------------
|
||||
All files 363 4224 0.012915 0.025804 0.122413 0.259832
|
||||
----------------------------------------------------------------------------------------
|
||||
**************** End of Error Analysis for the Training Data Set ****************
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate POD Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style mlpod
|
||||
pair_coeff * * Ta_param.mlpod Ta_coeff.mlpod Ta
|
||||
Reading potential file Ta_param.mlpod with DATE: 2022-11-28
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mlpod, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.841653 0 -11.803178 -15932.81
|
||||
10 296.91627 -11.841257 0 -11.803178 -15691.292
|
||||
20 287.83193 -11.840092 0 -11.803178 -14982.943
|
||||
30 273.2481 -11.838222 0 -11.803177 -13854.289
|
||||
40 253.97579 -11.83575 0 -11.803177 -12377.385
|
||||
50 231.08941 -11.832815 0 -11.803177 -10642.841
|
||||
60 205.86307 -11.829579 0 -11.803177 -8751.3479
|
||||
70 179.69197 -11.826223 0 -11.803177 -6804.8081
|
||||
80 154.00241 -11.822928 0 -11.803177 -4898.2689
|
||||
90 130.15527 -11.819869 0 -11.803177 -3113.7146
|
||||
100 109.34992 -11.817201 0 -11.803177 -1516.1852
|
||||
Loop time of 1.90012 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 2.274 ns/day, 10.556 hours/ns, 52.628 timesteps/s, 6.736 katom-step/s
|
||||
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.8996 | 1.8996 | 1.8996 | 0.0 | 99.97
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00023259 | 0.00023259 | 0.00023259 | 0.0 | 0.01
|
||||
Output | 0.00011278 | 0.00011278 | 0.00011278 | 0.0 | 0.01
|
||||
Modify | 9.8013e-05 | 9.8013e-05 | 9.8013e-05 | 0.0 | 0.01
|
||||
Other | | 0.0001187 | | | 0.01
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 727 ave 727 max 727 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 7424 ave 7424 max 7424 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -1,142 +0,0 @@
|
||||
LAMMPS (3 Nov 2022)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# Demonstrate POD Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.316
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.316
|
||||
Lattice spacing in x,y,z = 3.316 3.316 3.316
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
using lattice units in orthogonal box = (0 0 0) to (13.264 13.264 13.264)
|
||||
create_atoms CPU = 0.000 seconds
|
||||
|
||||
mass 1 180.88
|
||||
|
||||
|
||||
# POD potential
|
||||
pair_style mlpod
|
||||
pair_coeff * * Ta_param.mlpod Ta_coeff.mlpod Ta
|
||||
Reading potential file Ta_param.mlpod with DATE: 2022-11-28
|
||||
**************** Begin of POD Potentials ****************
|
||||
species: Ta
|
||||
periodic boundary conditions: 1 1 1
|
||||
inner cut-off radius: 1
|
||||
outer cut-off radius: 5
|
||||
bessel polynomial degree: 3
|
||||
inverse polynomial degree: 6
|
||||
one-body potential: 1
|
||||
two-body potential: 3 6 6
|
||||
three-body potential: 3 6 5 5
|
||||
four-body SNAP potential: 0 0
|
||||
quadratic POD potential: 0
|
||||
number of basis functions for one-body potential: 1
|
||||
number of basis functions for two-body potential: 6
|
||||
number of basis functions for three-body potential: 25
|
||||
number of basis functions for four-body potential: 0
|
||||
number of descriptors for one-body potential: 1
|
||||
number of descriptors for two-body potential: 6
|
||||
number of descriptors for three-body potential: 25
|
||||
number of descriptors for four-body potential: 0
|
||||
number of descriptors for quadratic POD potential: 0
|
||||
total number of descriptors for all potentials: 32
|
||||
**************** End of POD Potentials ****************
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459 loop geom
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 6
|
||||
ghost atom cutoff = 6
|
||||
binsize = 3, bins = 5 5 5
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair mlpod, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.841653 0 -11.803178 -15932.81
|
||||
10 296.91627 -11.841257 0 -11.803178 -15691.292
|
||||
20 287.83193 -11.840092 0 -11.803178 -14982.943
|
||||
30 273.2481 -11.838222 0 -11.803177 -13854.289
|
||||
40 253.97579 -11.83575 0 -11.803177 -12377.385
|
||||
50 231.08941 -11.832815 0 -11.803177 -10642.841
|
||||
60 205.86307 -11.829579 0 -11.803177 -8751.3479
|
||||
70 179.69197 -11.826223 0 -11.803177 -6804.8081
|
||||
80 154.00241 -11.822928 0 -11.803177 -4898.2689
|
||||
90 130.15527 -11.819869 0 -11.803177 -3113.7146
|
||||
100 109.34992 -11.817201 0 -11.803177 -1516.1852
|
||||
Loop time of 0.538333 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 8.025 ns/day, 2.991 hours/ns, 185.759 timesteps/s, 23.777 katom-step/s
|
||||
97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.51048 | 0.51513 | 0.5254 | 0.8 | 95.69
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011716 | 0.021851 | 0.026365 | 4.1 | 4.06
|
||||
Output | 0.00014871 | 0.00025903 | 0.00058806 | 0.0 | 0.05
|
||||
Modify | 4.9201e-05 | 5.3229e-05 | 5.8062e-05 | 0.0 | 0.01
|
||||
Other | | 0.001041 | | | 0.19
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 431 ave 431 max 431 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0 ave 0 max 0 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1856 ave 1856 max 1856 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Total wall time: 0:00:00
|
||||
@ -15,7 +15,7 @@
|
||||
Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "fitpod_command.h"
|
||||
#include "fitpod.h"
|
||||
|
||||
#include "mlpod.h"
|
||||
|
||||
@ -18,8 +18,8 @@ CommandStyle(fitpod,CFITPOD);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_FITPOD_COMMAND_H
|
||||
#define LMP_FITPOD_COMMAND_H
|
||||
#ifndef LMP_FITPOD_H
|
||||
#define LMP_FITPOD_H
|
||||
|
||||
#include "command.h"
|
||||
|
||||
@ -15,7 +15,7 @@
|
||||
Contributing authors: Ngoc Cuong Nguyen (MIT) and Andrew Rohskopf (SNL)
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "pair_mlpod.h"
|
||||
#include "pair_pod.h"
|
||||
|
||||
#include "mlpod.h"
|
||||
|
||||
@ -36,7 +36,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairMLPOD::PairMLPOD(LAMMPS *lmp) :
|
||||
PairPOD::PairPOD(LAMMPS *lmp) :
|
||||
Pair(lmp), gd(nullptr), gdall(nullptr), podcoeff(nullptr), newpodcoeff(nullptr),
|
||||
energycoeff(nullptr), forcecoeff(nullptr), podptr(nullptr), tmpmem(nullptr), typeai(nullptr),
|
||||
numneighsum(nullptr), rij(nullptr), idxi(nullptr), ai(nullptr), aj(nullptr), ti(nullptr),
|
||||
@ -58,7 +58,7 @@ PairMLPOD::PairMLPOD(LAMMPS *lmp) :
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
PairMLPOD::~PairMLPOD()
|
||||
PairPOD::~PairPOD()
|
||||
{
|
||||
free_tempmemory();
|
||||
memory->destroy(podcoeff);
|
||||
@ -76,7 +76,7 @@ PairMLPOD::~PairMLPOD()
|
||||
}
|
||||
}
|
||||
|
||||
void PairMLPOD::compute(int eflag, int vflag)
|
||||
void PairPOD::compute(int eflag, int vflag)
|
||||
{
|
||||
ev_init(eflag,vflag);
|
||||
|
||||
@ -165,7 +165,7 @@ void PairMLPOD::compute(int eflag, int vflag)
|
||||
global settings
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairMLPOD::settings(int narg, char ** /* arg */)
|
||||
void PairPOD::settings(int narg, char ** /* arg */)
|
||||
{
|
||||
if (narg > 0) error->all(FLERR,"Pair style mlpod accepts no arguments");
|
||||
}
|
||||
@ -174,7 +174,7 @@ void PairMLPOD::settings(int narg, char ** /* arg */)
|
||||
set coeffs for one or more type pairs
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairMLPOD::coeff(int narg, char **arg)
|
||||
void PairPOD::coeff(int narg, char **arg)
|
||||
{
|
||||
int n = atom->ntypes;
|
||||
memory->destroy(setflag);
|
||||
@ -221,7 +221,7 @@ void PairMLPOD::coeff(int narg, char **arg)
|
||||
init specific to this pair style
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
void PairMLPOD::init_style()
|
||||
void PairPOD::init_style()
|
||||
{
|
||||
if (force->newton_pair == 0) error->all(FLERR,"Pair style mlpod requires newton pair on");
|
||||
|
||||
@ -237,7 +237,7 @@ void PairMLPOD::init_style()
|
||||
init for one type pair i,j and corresponding j,i
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairMLPOD::init_one(int i, int j)
|
||||
double PairPOD::init_one(int i, int j)
|
||||
{
|
||||
if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
|
||||
return podptr->pod.rcut;
|
||||
@ -247,13 +247,13 @@ double PairMLPOD::init_one(int i, int j)
|
||||
memory usage
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
double PairMLPOD::memory_usage()
|
||||
double PairPOD::memory_usage()
|
||||
{
|
||||
double bytes = Pair::memory_usage();
|
||||
return bytes;
|
||||
}
|
||||
|
||||
void PairMLPOD::free_tempmemory()
|
||||
void PairPOD::free_tempmemory()
|
||||
{
|
||||
memory->destroy(rij);
|
||||
memory->destroy(idxi);
|
||||
@ -266,7 +266,7 @@ void PairMLPOD::free_tempmemory()
|
||||
memory->destroy(tmpmem);
|
||||
}
|
||||
|
||||
void PairMLPOD::allocate_tempmemory()
|
||||
void PairPOD::allocate_tempmemory()
|
||||
{
|
||||
memory->create(rij, dim*nijmax, "pair:rij");
|
||||
memory->create(idxi, nijmax, "pair:idxi");
|
||||
@ -279,7 +279,7 @@ void PairMLPOD::allocate_tempmemory()
|
||||
memory->create(tmpmem, szd, "pair:tmpmem");
|
||||
}
|
||||
|
||||
void PairMLPOD::estimate_tempmemory()
|
||||
void PairPOD::estimate_tempmemory()
|
||||
{
|
||||
int nrbf2 = podptr->pod.nbf2;
|
||||
int nabf3 = podptr->pod.nabf3;
|
||||
@ -300,7 +300,7 @@ void PairMLPOD::estimate_tempmemory()
|
||||
szd = nablockmax*(podptr->pod.nd1234) + szd;
|
||||
}
|
||||
|
||||
void PairMLPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, int gi)
|
||||
void PairPOD::lammpsNeighPairs(double **x, int **firstneigh, int *atomtypes, int *map, int *numneigh, int gi)
|
||||
{
|
||||
|
||||
double rcutsq = podptr->pod.rcut*podptr->pod.rcut;
|
||||
@ -13,21 +13,21 @@
|
||||
|
||||
#ifdef PAIR_CLASS
|
||||
// clang-format off
|
||||
PairStyle(mlpod,PairMLPOD);
|
||||
PairStyle(pod,PairPOD);
|
||||
// clang-format on
|
||||
#else
|
||||
|
||||
#ifndef LMP_PAIR_MLPOD_H
|
||||
#define LMP_PAIR_MLPOD_H
|
||||
#ifndef LMP_PAIR_POD_H
|
||||
#define LMP_PAIR_POD_H
|
||||
|
||||
#include "pair.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class PairMLPOD : public Pair {
|
||||
class PairPOD : public Pair {
|
||||
public:
|
||||
PairMLPOD(class LAMMPS *);
|
||||
~PairMLPOD() override;
|
||||
PairPOD(class LAMMPS *);
|
||||
~PairPOD() override;
|
||||
void compute(int, int) override;
|
||||
|
||||
void settings(int, char **) override;
|
||||
Reference in New Issue
Block a user