diff --git a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod index c8943bb889..5222e9e600 100644 --- a/examples/PACKAGES/pod/Ta/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta/Ta_coefficients.pod @@ -1,11 +1,11 @@ POD_coefficients: 32 -4.44242 4.10219 --2.36987 --3.92184 -0.83796 +2.36987 +3.92184 +-0.83796 -0.79457 -0.26230 +-0.26230 -21.24294 -15.38460 -38.44056 diff --git a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod index d5bbec1cb8..ff9704ce8a 100644 --- a/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta/Ta_training_analysis.pod @@ -3,20 +3,20 @@ 1 64 -753.4412087 -754.220443 0.01217553565 7.734608752 8.398670477 0.1147177501 2 64 -752.99206 -753.865255 0.01364367179 8.845831302 9.134430545 0.128875643 3 64 -753.3230789 -754.0221 0.01092220404 8.320493902 9.017261102 0.1155421197 - 4 64 -753.5972757 -754.279613 0.01066151964 7.709417685 8.381725092 0.1058659753 + 4 64 -753.5972757 -754.279613 0.01066151964 7.709417684 8.381725092 0.1058659753 5 64 -753.0554721 -753.777209 0.01127713895 8.89827564 9.478314477 0.1191609049 6 64 -753.3515905 -754.048643 0.01089144564 7.808950564 8.465317938 0.1128142237 7 64 -753.6515992 -754.317603 0.01040630929 7.441773668 8.127690491 0.1024025645 8 64 -753.3305668 -753.969161 0.009978033993 8.524333384 9.425464952 0.1066300011 - 9 64 -753.3982699 -754.141988 0.01162059587 8.165654685 8.821346913 0.1141641875 + 9 64 -753.3982699 -754.141988 0.01162059588 8.165654685 8.821346913 0.1141641875 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error 10 54 -631.72742 -631.019667 0.01310653789 15.42892812 16.625876 0.264811012 11 54 -632.2725892 -631.719595 0.01024063328 14.51788198 15.58666626 0.2236637006 12 54 -631.9431698 -631.386255 0.01031323642 15.21539049 15.92378883 0.2259171686 - 13 54 -633.0728554 -632.575826 0.009204247811 13.38472946 14.55977162 0.2050161952 + 13 54 -633.0728554 -632.575826 0.00920424781 13.38472946 14.55977162 0.2050161952 14 54 -630.8933737 -630.450212 0.008206698429 16.5539163 16.96340726 0.2366453149 - 15 54 -632.0739208 -631.669379 0.007491515673 15.23887638 16.05757315 0.2280333831 + 15 54 -632.0739208 -631.669379 0.007491515672 15.23887638 16.05757315 0.2280333831 16 54 -632.8030856 -632.431277 0.006885343815 14.21127984 14.69810718 0.2026063598 17 54 -631.6814096 -630.960068 0.01335817778 14.70924474 15.99073148 0.2283605143 18 54 -625.0410285 -623.378198 0.03079315656 23.39224423 24.67640432 0.3504654115 @@ -24,11 +24,11 @@ config # atoms energy DFT energy energy error force DFT force force error 19 48 -555.9696753 -555.899463 0.001462755232 6.079460735 6.084617063 0.07083484607 20 48 -555.9506355 -555.922478 0.0005866147697 6.28112122 6.297071211 0.09285822038 - 21 48 -555.8344979 -555.800269 0.0007131011841 6.153574445 6.021098636 0.08137696888 - 22 48 -556.2639568 -556.196151 0.001412620461 5.066504178 5.127955094 0.08649299664 - 23 48 -555.6269121 -555.488929 0.002874647697 6.848109842 7.050223459 0.08116202322 - 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916327 - 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196866 + 21 48 -555.8344979 -555.800269 0.000713101184 6.153574445 6.021098636 0.08137696888 + 22 48 -556.2639568 -556.196151 0.00141262046 5.066504178 5.127955094 0.08649299664 + 23 48 -555.6269121 -555.488929 0.002874647697 6.848109843 7.050223459 0.08116202322 + 24 48 -556.1089332 -556.027926 0.001687649405 5.662035842 5.611881174 0.07953916326 + 25 48 -556.0580873 -555.968399 0.001868505799 5.879931332 5.979217189 0.07470196865 26 48 -556.0083267 -556.047132 0.0008084440258 5.752828608 5.544452585 0.08224848502 27 48 -555.82441 -555.747848 0.001595040721 6.367423657 6.47892568 0.09497869851 # Elastic_BCC.xyz @@ -36,10 +36,10 @@ 28 2 -23.68353253 -23.689367 0.002917237243 0.0006486347527 0.0006222748589 7.696560647e-06 29 2 -23.68281295 -23.689888 0.003537526523 0.0006442481331 0.0006166052222 7.353613433e-06 30 2 -23.68293438 -23.689996 0.00353080996 0.0009115876426 0.0008810425642 1.183334558e-05 - 31 2 -23.68108003 -23.690957 0.004938485589 1.044193546e-06 0 4.166083011e-07 + 31 2 -23.68108003 -23.690957 0.004938485589 1.044193543e-06 0 4.166082999e-07 32 2 -23.67919793 -23.690521 0.005661535829 0.0006261455712 0.0005982273815 7.573309962e-06 33 2 -23.67785535 -23.69038 0.006262326378 0.0006219476538 0.0005925723585 8.098703345e-06 - 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171198e-06 + 34 2 -23.68415292 -23.689202 0.00252453823 0.0006520193214 0.0006279363025 7.128171197e-06 35 2 -23.68169552 -23.690482 0.004393238412 0.0009021557258 0.0008640138888 1.329061297e-05 36 2 -23.68301023 -23.689902 0.003445886213 0.0006432418939 0.0006152154094 8.589463686e-06 37 2 -23.68063814 -23.690563 0.004962429905 0.0006318669831 0.0006038725031 7.463726891e-06 @@ -48,88 +48,88 @@ 40 2 -23.68344234 -23.689768 0.003162828655 0.001120158205 0.001080249045 1.630224161e-05 41 2 -23.68224173 -23.68968 0.003719136062 0.0009070521506 0.0008680034562 1.339908745e-05 42 2 -23.68259685 -23.690074 0.003738573623 0.00143649564 0.001373818765 2.432187597e-05 - 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733886e-06 + 43 2 -23.68469428 -23.688108 0.001706858485 0.0006587619148 0.0006336134468 7.932733888e-06 44 2 -23.68405177 -23.689241 0.002594615211 0.0009223784492 0.0008880101351 1.189350098e-05 45 2 -23.68384626 -23.68952 0.002836868987 0.0009181252225 0.0008860011287 1.116431522e-05 - 46 2 -23.68524763 -23.686278 0.0005151850612 0.0006668258323 0.0006406777661 8.585622872e-06 + 46 2 -23.68524763 -23.686278 0.0005151850613 0.0006668258323 0.0006406777661 8.58562287e-06 47 2 -23.67629396 -23.690097 0.006901518594 0.0008737523828 0.0008410160522 1.125104926e-05 48 2 -23.67835169 -23.690811 0.006229654604 0.0008814028122 0.0008500070588 1.103963422e-05 49 2 -23.67981574 -23.690266 0.005225130991 0.001091936388 0.001044322747 1.944706281e-05 - 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828166e-05 + 50 2 -23.68209703 -23.690597 0.004249983197 0.001105769275 0.001050833003 2.242828165e-05 51 2 -23.68050418 -23.690673 0.005084408246 0.000631172526 0.0006038907186 7.85857762e-06 52 2 -23.68185505 -23.690551 0.00434797299 0.0009022813915 0.0008590064028 1.486707593e-05 53 2 -23.68191508 -23.690693 0.004388958442 0.0009013677777 0.0008590110593 1.516503239e-05 54 2 -23.68097184 -23.69021 0.004619081961 0.0009000307855 0.0008730051546 9.670733045e-06 55 2 -23.68426495 -23.688943 0.002339025274 0.0009232115961 0.0008800306813 1.619629586e-05 - 56 2 -23.67842316 -23.690136 0.00585641942 0.0006239138245 0.000593996633 8.394193459e-06 + 56 2 -23.67842316 -23.690136 0.005856419419 0.0006239138245 0.000593996633 8.394193459e-06 57 2 -23.6849427 -23.687444 0.001250651312 0.0009347957747 0.000903059245 1.290489522e-05 58 2 -23.6836322 -23.689801 0.003084401813 0.0009160470298 0.0008740011442 1.424271291e-05 - 59 2 -23.6814842 -23.690408 0.00446190038 8.690218922e-07 0 3.245696982e-07 - 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221837e-06 + 59 2 -23.6814842 -23.690408 0.00446190038 8.690218902e-07 0 3.245696976e-07 + 60 2 -23.68115817 -23.690362 0.004601914896 0.0006345480975 0.0006067503605 9.377221838e-06 61 2 -23.67229452 -23.688881 0.008293240443 0.0008566684404 0.0008250054545 1.108928728e-05 - 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.12469595e-05 + 62 2 -23.6791352 -23.690515 0.005689901939 0.001534883496 0.001475779794 2.124695951e-05 63 2 -23.67786743 -23.690551 0.006341785918 0.0006228264143 0.0005996599036 7.295416678e-06 64 2 -23.68316372 -23.689487 0.003161641446 0.0006469755816 0.0006194384554 7.530154689e-06 65 2 -23.6834063 -23.68986 0.003226849907 0.0009142334935 0.0008860124153 1.052672488e-05 - 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.7028268e-05 - 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762894e-06 + 66 2 -23.68377813 -23.689288 0.002754934411 0.00145229412 0.001396479144 1.702826801e-05 + 67 2 -23.67700773 -23.690457 0.006724637324 0.0006187196638 0.0005939831647 7.080762895e-06 68 2 -23.67552804 -23.689792 0.007131981721 0.0008698720997 0.0008340587509 1.418233126e-05 - 69 2 -23.67583966 -23.690006 0.007083167889 0.0006146073806 0.0005897694465 8.070657469e-06 + 69 2 -23.67583966 -23.690006 0.007083167888 0.0006146073806 0.0005897694465 8.07065747e-06 70 2 -23.6777397 -23.690571 0.006415648131 0.0006207500925 0.0005939781141 7.401996527e-06 71 2 -23.68270064 -23.690213 0.003756180649 0.001112284016 0.001084315452 1.142137177e-05 - 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275773e-06 + 72 2 -23.67870666 -23.690617 0.005955171449 0.0006250314539 0.0006024682564 6.623275772e-06 73 2 -23.68231586 -23.689761 0.00372256923 0.0009095463313 0.0008790688255 1.222939687e-05 - 74 2 -23.67673328 -23.69027 0.006768359835 7.188704984e-07 0 2.129270719e-07 + 74 2 -23.67673328 -23.69027 0.006768359835 7.188704983e-07 0 2.129270726e-07 75 2 -23.68164707 -23.690599 0.004475963334 0.0006376044826 0.0006137752031 6.574310078e-06 - 76 2 -23.67997815 -23.69061 0.00531592353 9.698202065e-07 0 3.958704534e-07 + 76 2 -23.67997815 -23.69061 0.00531592353 9.698202031e-07 0 3.95870452e-07 77 2 -23.68008634 -23.690603 0.005258328411 0.0008923489326 0.0008590331775 1.256831367e-05 78 2 -23.68488966 -23.687908 0.001509170978 0.0009340324028 0.0009010105438 1.204104822e-05 79 2 -23.6795094 -23.690688 0.005589299031 0.0008890828456 0.0008470064935 1.419626566e-05 - 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528504e-06 + 80 2 -23.68316126 -23.689988 0.003413372454 0.0006451612224 0.0006194465272 7.422528505e-06 81 2 -23.68321956 -23.689613 0.003196718897 0.000912899593 0.0008740732235 1.539555522e-05 - 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253264e-06 - 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119735e-06 + 82 2 -23.68181374 -23.690678 0.004432127652 0.0006373963006 0.0006123757017 7.454253265e-06 + 83 2 -23.68196226 -23.69017 0.004103870298 0.0009041773842 0.0008750051428 9.854119736e-06 84 2 -23.68483517 -23.687892 0.001528413806 0.001142179928 0.001112070142 1.229243027e-05 85 2 -23.68271169 -23.690132 0.003710155487 0.0009085291666 0.000868018433 1.49999647e-05 - 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.908815719e-06 + 86 2 -23.68018066 -23.690843 0.005331170668 0.0006305009468 0.0006081134763 5.90881572e-06 87 2 -23.67957976 -23.690598 0.005509118787 0.001259431767 0.001217674833 1.243374729e-05 - 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.130239281e-06 + 88 2 -23.67869549 -23.690656 0.005980257091 0.0006251939788 0.0006024765556 7.13023928e-06 89 2 -23.67884961 -23.690254 0.005702197143 0.001084797449 0.001043496047 1.68662339e-05 90 2 -23.67961701 -23.690694 0.005538492834 0.0006273834422 0.0006010740387 8.134278748e-06 91 2 -23.68202458 -23.690097 0.004036211359 0.0009041492449 0.0008730234819 1.169617364e-05 - 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.746949898e-06 + 92 2 -23.68476212 -23.688402 0.001819942156 0.0006575509652 0.000632180354 7.7469499e-06 93 2 -23.68425036 -23.688669 0.002209320265 0.001133553123 0.001092474256 1.677033392e-05 94 2 -23.68017683 -23.690538 0.005180583191 0.0008923392716 0.0008610145179 1.053989885e-05 - 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875005e-06 - 96 2 -23.6789537 -23.690581 0.005813649829 7.452601434e-07 0 2.355432866e-07 - 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.250788079e-06 + 95 2 -23.68290142 -23.689722 0.003410287964 0.0006465597037 0.0006251287867 7.275875006e-06 + 96 2 -23.6789537 -23.690581 0.005813649829 7.452601432e-07 0 2.355432868e-07 + 97 2 -23.6840847 -23.688755 0.002335150427 0.0006519723076 0.0006251143895 8.25078808e-06 98 2 -23.67367881 -23.689312 0.007816596299 0.0008618264365 0.0008290597083 1.323477647e-05 99 2 -23.68489152 -23.687388 0.001248238956 0.001145929445 0.001120237475 1.049029355e-05 - 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117 2 -23.67809541 -23.690469 0.006186797078 0.0008802359765 0.0008500294113 1.182654414e-05 + 117 2 -23.67809541 -23.690469 0.006186797077 0.0008802359765 0.0008500294113 1.182654414e-05 118 2 -23.68279142 -23.690482 0.003845288647 0.0009078436148 0.0008740102974 1.225600095e-05 - 119 2 -23.67443144 -23.689613 0.007590778784 0.0008650318724 0.0008320192305 1.23538989e-05 - 120 2 -23.68501591 -23.687426 0.001205043668 0.001145633567 0.00109577735 2.03694619e-05 - 121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536014e-06 - 122 2 -23.68134549 -23.6904 0.004527256823 4.272990719e-07 0 1.732352794e-07 + 119 2 -23.67443144 -23.689613 0.007590778783 0.0008650318724 0.0008320192305 1.23538989e-05 + 120 2 -23.68501591 -23.687426 0.001205043669 0.001145633567 0.00109577735 2.03694619e-05 + 121 2 -23.68302307 -23.689562 0.003269464306 0.0006474095532 0.0006265237426 6.532536015e-06 + 122 2 -23.68134549 -23.6904 0.004527256823 4.272990756e-07 0 1.732352808e-07 123 2 -23.67843015 -23.690561 0.006065426647 0.0006235069318 0.0005982273815 6.816496585e-06 - 124 2 -23.67292129 -23.689107 0.008092853971 0.0008589766346 0.0008180073349 1.439377155e-05 + 124 2 -23.67292129 -23.689107 0.00809285397 0.0008589766346 0.0008180073349 1.439377155e-05 125 2 -23.68123551 -23.690145 0.004454742608 0.0009009679944 0.0008740766557 1.132072203e-05 126 2 -23.67777646 -23.690482 0.006352769316 0.0006215821083 0.0005939983165 8.362048689e-06 127 2 -23.68318209 -23.689864 0.003340952886 0.0009142894487 0.0008860124153 1.044271435e-05 @@ -142,7 +142,7 @@ 132 4 -46.42409677 -46.416957 0.001784942313 0.0007481922079 0.001186145859 0.0001205918882 133 4 -46.45078882 -46.440495 0.002573455911 0.0007289008721 0.001212440514 0.0001119490174 134 4 -46.4501363 -46.437972 0.003041076136 0.001116532125 0.002358226452 0.0003166808771 - 135 4 -46.46241981 -46.44586 0.004139951293 0.001077737689 0.002033949852 0.0002702964015 + 135 4 -46.46241981 -46.44586 0.004139951294 0.001077737689 0.002033949852 0.0002702964015 136 4 -46.44743429 -46.435744 0.002922571394 0.0008383971706 0.001690849491 0.0002711013554 137 4 -46.45237555 -46.438209 0.003541637787 0.0007039962535 0.001160049999 0.0001096430557 138 4 -46.43645451 -46.42629 0.002541127472 0.0004839683449 0.0005297018029 1.480491546e-05 @@ -151,8 +151,8 @@ 141 4 -46.44224357 -46.432438 0.00245139227 0.0008958100898 0.001010469198 5.862303988e-05 142 4 -46.41846428 -46.412654 0.001452568802 0.001104791425 0.001801959766 0.0001900084105 143 4 -46.45594552 -46.443231 0.003178629143 0.0006959928784 0.001691590967 0.0002104366356 - 144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997122 - 145 4 -46.44458344 -46.435608 0.00224385943 0.0007110215089 0.0009593039143 5.831382606e-05 + 144 4 -46.44141177 -46.431513 0.00247469212 0.001149659372 0.001680544852 0.0001329997121 + 145 4 -46.44458344 -46.435608 0.00224385943 0.000711021509 0.0009593039143 5.831382606e-05 146 4 -46.45129649 -46.437689 0.003401871689 0.0007271142738 0.001217708504 0.0001414871092 147 4 -46.43755262 -46.428447 0.002276404472 0.0008708378565 0.002060081552 0.0003082033743 148 4 -46.44295113 -46.432255 0.00267403188 0.0005315813764 0.0006274201144 5.596270268e-05 @@ -164,13 +164,13 @@ 154 4 -46.43969219 -46.430573 0.002279798333 0.00072875179 0.001315746176 0.000142372977 155 4 -46.46201856 -46.445665 0.004088390852 0.0008369246217 0.00180789159 0.0002715757049 156 4 -46.44738266 -46.435898 0.002871166201 0.0007118215897 0.001869300939 0.0002650888178 - 157 4 -46.45279209 -46.442107 0.00267127163 0.0005099355574 0.0006020930161 3.155335447e-05 + 157 4 -46.45279209 -46.442107 0.002671271631 0.0005099355574 0.0006020930161 3.155335447e-05 158 4 -46.44687446 -46.434432 0.003110615714 0.0008364031703 0.001092982159 9.484366005e-05 - 159 4 -46.45033825 -46.436308 0.003507562522 0.000995428139 0.001839150891 0.0002479613631 + 159 4 -46.45033825 -46.436308 0.003507562522 0.0009954281391 0.001839150891 0.0002479613631 160 4 -46.43248168 -46.423938 0.002135919949 0.0007772193879 0.001463463016 0.0001986681069 161 4 -46.43702199 -46.428115 0.002226747981 0.0005418219957 0.0008584497656 9.283863381e-05 162 4 -46.43553597 -46.4269 0.002158992752 0.001008467413 0.001845719914 0.00024455962 - 163 4 -46.43191737 -46.421142 0.002693841371 0.0009169914298 0.001309150106 9.335100097e-05 + 163 4 -46.43191737 -46.421142 0.00269384137 0.0009169914298 0.001309150106 9.335100097e-05 164 4 -46.44107961 -46.432233 0.002211651338 0.0006944670911 0.0007253109678 2.446203898e-05 165 4 -46.44097784 -46.429408 0.002892459649 0.0007189999753 0.001068327665 9.331287519e-05 166 4 -46.45970672 -46.445145 0.003640430606 0.0008323398895 0.001776038288 0.000241778013 @@ -181,11 +181,11 @@ 171 4 -46.41884421 -46.413045 0.001449803236 0.0009011718881 0.001248322074 7.333380516e-05 172 4 -46.44596985 -46.436994 0.002243961387 0.0008480487041 0.001331939188 0.0001689650386 173 4 -46.45736434 -46.443604 0.003440085706 0.0007046835731 0.001177046303 0.000122309487 - 174 4 -46.4531541 -46.439718 0.003359024693 6.718665553e-07 0 1.784212673e-07 + 174 4 -46.4531541 -46.439718 0.003359024693 6.718665563e-07 0 1.784212677e-07 175 4 -46.44922127 -46.435527 0.003423566396 0.0008698447035 0.0009338393866 5.635428662e-05 176 4 -46.44518705 -46.434787 0.002600012526 0.0008890985417 0.00117329195 6.906839261e-05 177 4 -46.44789017 -46.434929 0.00324029173 0.001006522874 0.001349491756 8.807224523e-05 - 178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543991 0.001248937949 9.133606536e-05 + 178 4 -46.43673847 -46.426499 0.002559868692 0.0009134543992 0.001248937949 9.133606536e-05 179 4 -46.44932495 -46.437025 0.003074986544 0.0006805240432 0.000938418883 7.446008431e-05 180 4 -46.43885209 -46.428937 0.002478772296 0.0009031344997 0.001286352984 0.0001081690229 181 4 -46.45413306 -46.442516 0.002904263993 0.000506604563 0.00094855469 0.0001414866709 @@ -196,7 +196,7 @@ 186 4 -46.44949137 -46.439033 0.002614591408 0.0006795560995 0.000821568013 5.214373405e-05 187 4 -46.44856954 -46.436967 0.002900635979 0.000860448627 0.001482323514 0.0001802503616 188 4 -46.43759968 -46.427245 0.00258867094 0.0008795521813 0.001293885621 0.0001012099865 - 189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.0001741528671 + 189 4 -46.45133388 -46.438046 0.003321969731 0.0009940752633 0.001627288542 0.000174152867 190 4 -46.42813695 -46.420083 0.002013486722 0.001161998446 0.002395244873 0.0003650969018 191 4 -46.46060362 -46.445247 0.003839154837 0.0006909751141 0.001219330964 0.0001271217748 192 4 -46.45903895 -46.446044 0.003248736964 0.0006847065621 0.001305329077 0.0001398957152 @@ -232,15 +232,15 @@ 222 4 -46.45494987 -46.440329 0.003655216631 0.0005034620022 0.0009534044263 0.0001064495091 223 4 -46.45000759 -46.43773 0.003069396495 0.0006831478015 0.000926180328 7.390298375e-05 224 4 -46.42538863 -46.416525 0.002215907169 0.0005605993692 0.0007573664899 5.946405938e-05 - 225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.864508071e-05 + 225 4 -46.45386072 -46.440293 0.003391930454 0.0006980795454 0.0007725386722 1.86450807e-05 226 4 -46.4527969 -46.43839 0.003601726069 0.0005103417187 0.0005612022808 1.656002337e-05 227 4 -46.45374294 -46.438916 0.00370673382 0.0006956794369 0.001650878554 0.0002154167998 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.04745635589 - 229 24 -279.902595 -279.784296 0.004929123883 0.9479314831 0.9057668891 0.02403120774 + 228 24 -278.7403996 -279.068761 0.01368172569 2.282668754 1.756353161 0.0474563559 + 229 24 -279.902595 -279.784296 0.004929123882 0.9479314831 0.9057668891 0.02403120774 230 24 -279.9942014 -279.901657 0.003856015841 0.2795933118 0.001565946359 0.01120665859 - 231 24 -279.6335344 -279.584238 0.002054016532 1.573004204 1.035572248 0.05514377891 + 231 24 -279.6335344 -279.584238 0.002054016531 1.573004204 1.035572248 0.05514377891 232 24 -279.9025974 -279.784283 0.004929767703 0.947921084 0.9056396189 0.02406018404 233 24 -279.1817177 -279.302158 0.005018345952 2.388096516 1.771965137 0.06275542538 234 24 -279.5900705 -279.55564 0.001434605813 1.950503627 1.405626506 0.05370441115 @@ -264,11 +264,11 @@ 250 30 -345.1428414 -345.175835 0.001099787279 2.717783384 1.057395322 0.1393371019 251 30 -346.8213325 -346.361714 0.01532061701 1.6320981 1.220284939 0.1010819808 252 30 -346.3061373 -345.795524 0.01702044399 2.435031121 2.112860875 0.1171529224 - 253 30 -344.8834516 -345.164602 0.009371679669 3.314987489 1.765832199 0.1576958872 + 253 30 -344.8834516 -345.164602 0.009371679668 3.314987489 1.765832199 0.1576958872 254 30 -346.9668291 -346.593523 0.01244353764 1.327935537 0.01148867129 0.08670065177 255 30 -346.7938009 -346.396186 0.01325383111 1.743989434 0.9954683928 0.09783463277 - 256 30 -345.0939055 -345.319406 0.007516682785 3.756566851 1.772040852 0.1806000978 - 257 30 -345.6468551 -345.594794 0.00173536844 3.432645857 1.516014157 0.1670589876 + 256 30 -345.0939055 -345.319406 0.007516682784 3.756566851 1.772040852 0.1806000978 + 257 30 -345.6468551 -345.594794 0.001735368441 3.432645857 1.516014157 0.1670589876 258 30 -346.2843474 -345.98566 0.00995624537 2.709563559 1.406252265 0.1356658489 259 30 -345.7058793 -345.383994 0.01072951129 2.464665654 0.963574308 0.13389942 260 30 -346.9664564 -346.582564 0.01279641284 1.32870642 0.0126740587 0.08670344939 @@ -276,12 +276,12 @@ 262 30 -346.966836 -346.593523 0.01244376534 1.327919807 0.01148834 0.08669988209 263 30 -345.5935851 -345.281949 0.01038786965 2.922665543 1.873142686 0.1300383724 264 30 -346.157169 -345.928661 0.007616932828 3.42803556 2.100874472 0.1330089569 - 265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605655 + 265 30 -344.6836135 -345.111657 0.01426811685 4.87813643 3.358068319 0.1517605656 266 30 -346.8140968 -346.367123 0.01489912587 1.700448289 1.335797131 0.1014030448 267 30 -346.9664062 -346.582565 0.0127947081 1.328695393 0.01254743735 0.08670444025 268 30 -344.5284456 -344.91356 0.012837147 4.30679737 3.441834403 0.1293440404 269 30 -346.3471173 -345.836703 0.01701381162 2.177883948 1.608769148 0.1178087924 - 270 30 -344.9135302 -344.984307 0.002359225817 3.517317775 2.542628782 0.122092966 + 270 30 -344.9135302 -344.984307 0.002359225816 3.517317775 2.542628782 0.122092966 271 30 -346.7846048 -346.393931 0.01302245877 1.941770224 1.211680725 0.09898842713 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error @@ -290,98 +290,98 @@ 274 100 -1123.744375 -1121.31506 0.0242931528 23.69463257 20.81076453 0.4843518851 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230273 0.002753093533 0.01155715982 + 275 24 -279.9941674 -279.911828 0.003430809358 0.2809230274 0.002753093533 0.01155715982 276 48 -551.0953781 -555.359452 0.08883487284 6.541312712 0.003020630398 0.1949601982 277 40 -458.209131 -459.216162 0.02517577443 5.605061426 5.0461364 0.1098503638 - 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.08174930001 + 278 40 -459.8554229 -461.144076 0.03221632783 2.691145822 0.005582740008 0.0817493 279 24 -279.8970746 -279.635146 0.01091369091 1.238573481 1.288799837 0.008644383713 280 30 -346.9668295 -346.592525 0.01247681774 1.32793475 0.008446203407 0.08664452133 281 30 -345.8871537 -345.744506 0.004754921864 3.992236552 3.124961367 0.08594721633 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -66.46788051 -66.990732 0.06535643627 9.752469663e-15 0 1.665479097e-15 - 283 8 -72.67646146 -72.957807 0.03516819273 2.586146435e-14 0 4.592824963e-15 - 284 8 -94.20621366 -94.145745 0.00755858243 1.888003685e-14 0 2.536262854e-15 - 285 8 -94.43981933 -94.554682 0.01435783313 5.386472433e-15 0 7.930900378e-16 - 286 8 -79.39814886 -79.438363 0.005026767697 2.732255702e-14 0 4.777139332e-15 - 287 8 -69.38946962 -69.627817 0.02979342197 4.097415198e-15 0 6.093939011e-16 - 288 8 -83.05531805 -82.604907 0.05630138147 5.707505975e-15 0 9.444123724e-16 - 289 8 14.36690687 14.89048 0.0654466408 4.4225873e-14 0 6.966360359e-15 - 290 8 -94.13472519 -94.367599 0.02910922586 1.366361161e-14 0 1.887762444e-15 - 291 8 -89.38757156 -89.248227 0.01741807051 7.77370779e-15 0 1.130389185e-15 - 292 8 -87.49741165 -87.211997 0.03567683079 6.822093797e-15 0 9.11308066e-16 - 293 8 -93.42285179 -93.66897 0.03076477666 2.411445427e-15 0 4.058488494e-16 - 294 8 -8.05187323 -7.989166 0.007838403786 7.012640574e-14 0 1.102472786e-14 - 295 8 -85.3779751 -84.982834 0.04939263793 2.716993442e-15 0 4.647613313e-16 - 296 8 -92.37490481 -92.536373 0.0201835236 1.315958485e-14 0 1.882608652e-15 - 297 8 -26.56925158 -26.77612 0.02585855302 5.079538464e-14 0 8.697279448e-15 - 298 8 -77.90929192 -77.544107 0.04564811452 4.172342826e-15 0 7.131159089e-16 - 299 8 -80.55632181 -80.114217 0.05526310126 7.985686614e-15 0 1.195874996e-15 - 300 8 -41.83202596 -42.143041 0.03887688062 4.657987766e-14 0 8.540891409e-15 - 301 8 -91.02235339 -91.040671 0.002289700674 5.29233855e-15 0 8.086702604e-16 - 302 8 -84.76781055 -84.499231 0.03357244376 3.520461367e-14 0 6.70250169e-15 - 303 8 -60.71236154 -61.825173 0.1391014324 7.011275997e-15 0 1.104512893e-15 - 304 8 -91.5794594 -91.156873 0.05282330009 3.722647197e-15 0 6.096739866e-16 - 305 8 -54.28408457 -54.658744 0.04683242815 1.027218023e-13 0 1.699815447e-14 - 306 8 -72.29317827 -72.277255 0.00199040924 2.147214247e-15 0 3.631173776e-16 - 307 8 -75.14428628 -74.923334 0.02761903549 4.875315485e-15 0 8.058016421e-16 - 308 8 -64.41647714 -64.798066 0.04769860741 8.515566542e-15 0 1.300175245e-15 - 309 8 -93.29905733 -93.048342 0.03133941583 1.392455458e-14 0 1.75636545e-15 - 310 8 -63.56375833 -64.38702 0.1029077093 3.169925692e-15 0 4.425351867e-16 - 311 8 -88.81067445 -88.352871 0.05722543104 1.824573667e-14 0 3.223116218e-15 + 282 8 -66.46788051 -66.990732 0.06535643627 8.928342366e-15 0 1.501728429e-15 + 283 8 -72.67646146 -72.957807 0.03516819273 3.04869178e-14 0 5.1001593e-15 + 284 8 -94.20621366 -94.145745 0.00755858243 1.880283026e-14 0 2.444387059e-15 + 285 8 -94.43981933 -94.554682 0.01435783313 5.684495802e-15 0 8.992080697e-16 + 286 8 -79.39814886 -79.438363 0.005026767696 1.186991025e-14 0 1.998979685e-15 + 287 8 -69.38946962 -69.627817 0.02979342197 5.582708452e-15 0 9.058870552e-16 + 288 8 -83.05531805 -82.604907 0.05630138147 5.067400154e-15 0 8.060681752e-16 + 289 8 14.36690687 14.89048 0.0654466408 7.096605716e-14 0 9.778491674e-15 + 290 8 -94.13472519 -94.367599 0.02910922586 1.767991013e-14 0 2.1395518e-15 + 291 8 -89.38757156 -89.248227 0.01741807051 8.884610804e-15 0 1.30769238e-15 + 292 8 -87.49741165 -87.211997 0.03567683079 8.006170389e-15 0 1.152290069e-15 + 293 8 -93.42285179 -93.66897 0.03076477666 2.280172604e-15 0 3.891032311e-16 + 294 8 -8.05187323 -7.989166 0.007838403785 7.482512497e-14 0 1.195728177e-14 + 295 8 -85.3779751 -84.982834 0.04939263793 3.220622406e-15 0 4.863008144e-16 + 296 8 -92.37490481 -92.536373 0.0201835236 1.673164165e-14 0 2.290124109e-15 + 297 8 -26.56925158 -26.77612 0.02585855302 4.751528484e-14 0 7.423756449e-15 + 298 8 -77.90929192 -77.544107 0.04564811452 4.617032687e-15 0 7.294873617e-16 + 299 8 -80.55632181 -80.114217 0.05526310126 8.324980615e-15 0 1.201946528e-15 + 300 8 -41.83202596 -42.143041 0.03887688062 3.384606082e-14 0 5.356279237e-15 + 301 8 -91.02235339 -91.040671 0.002289700675 3.337550263e-15 0 5.490399801e-16 + 302 8 -84.76781055 -84.499231 0.03357244376 3.246108052e-14 0 5.927694678e-15 + 303 8 -60.71236154 -61.825173 0.1391014324 7.918599116e-15 0 1.30776466e-15 + 304 8 -91.5794594 -91.156873 0.05282330009 3.642169681e-15 0 5.988997276e-16 + 305 8 -54.28408457 -54.658744 0.04683242815 8.878350559e-14 0 1.511496461e-14 + 306 8 -72.29317827 -72.277255 0.00199040924 2.467731222e-15 0 3.339523392e-16 + 307 8 -75.14428628 -74.923334 0.02761903549 3.575872549e-15 0 5.510457542e-16 + 308 8 -64.41647714 -64.798066 0.04769860741 1.525236831e-14 0 2.48556962e-15 + 309 8 -93.29905733 -93.048342 0.03133941583 1.463792794e-14 0 2.408158856e-15 + 310 8 -63.56375833 -64.38702 0.1029077093 2.897725758e-15 0 5.108399236e-16 + 311 8 -88.81067445 -88.352871 0.05722543104 1.077500255e-14 0 1.707889472e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.38936242 -16.763625 0.1871312901 8.438105833e-16 0 3.261280135e-16 - 313 2 16.19675433 16.314145 0.05869533665 6.012211515e-14 0 2.140301825e-14 - 314 2 -21.24238574 -21.209071 0.01665736942 3.105315998e-15 0 1.031580172e-15 - 315 2 -15.80560502 -15.780524 0.01254051028 3.075772419e-14 0 1.04682611e-14 - 316 2 -19.05526774 -19.002205 0.02653137193 5.049484454e-15 0 1.840167643e-15 - 317 2 -22.67434567 -22.620568 0.02688883674 8.42211374e-16 0 2.844946501e-16 - 318 2 4.04311049 4.096885 0.02688725502 1.697721462e-14 0 5.111651843e-15 - 319 2 56.2105911 56.26276 0.02608445186 2.167345189e-13 0 8.162180947e-14 - 320 2 -22.55797904 -22.585113 0.01356697915 1.62710774e-15 0 5.666763355e-16 - 321 2 -21.75972417 -21.795501 0.0178884163 1.403784713e-15 0 3.978299172e-16 - 322 2 33.30678917 33.110078 0.09835558332 4.389819223e-14 0 1.229051583e-14 - 323 2 -20.82125169 -20.885998 0.0323731563 1.078546098e-15 0 2.960594732e-16 - 324 2 -23.55239721 -23.601336 0.02446939304 1.098352585e-15 0 3.53350523e-16 - 325 2 -23.17147126 -23.207313 0.01792086946 1.690886327e-15 0 6.164070796e-16 - 326 2 -19.78146338 -19.898089 0.05831281177 3.071791199e-15 0 1.188863822e-15 - 327 2 -23.45038238 -23.405474 0.02245418985 1.35097431e-15 0 4.949744318e-16 - 328 2 -4.653232293 -4.781324 0.06404585371 8.217105136e-15 0 2.951342874e-15 - 329 2 -18.67517238 -18.864936 0.09488180756 5.14040454e-16 0 1.896631e-16 - 330 2 -17.53439276 -17.813086 0.1393466189 6.912475817e-16 0 2.521131452e-16 - 331 2 -11.04889659 -11.197201 0.07415220345 1.082601284e-14 0 4.046820749e-15 - 332 2 -23.68489671 -23.696705 0.00590414498 1.843452652e-15 0 5.315481851e-16 + 312 2 -16.38936242 -16.763625 0.1871312901 5.164700352e-16 0 1.827242061e-16 + 313 2 16.19675433 16.314145 0.05869533666 6.530646709e-14 0 1.921032777e-14 + 314 2 -21.24238574 -21.209071 0.01665736942 1.908874745e-15 0 7.170229344e-16 + 315 2 -15.80560502 -15.780524 0.01254051029 3.122816732e-14 0 1.231252513e-14 + 316 2 -19.05526774 -19.002205 0.02653137194 7.555287577e-15 0 2.037557095e-15 + 317 2 -22.67434567 -22.620568 0.02688883674 1.349360652e-15 0 4.857225733e-16 + 318 2 4.04311049 4.096885 0.02688725502 1.772872048e-14 0 6.601201067e-15 + 319 2 56.2105911 56.26276 0.02608445186 1.377801077e-13 0 4.795418557e-14 + 320 2 -22.55797904 -22.585113 0.01356697915 3.380715703e-15 0 1.276756478e-15 + 321 2 -21.75972417 -21.795501 0.0178884163 1.168374574e-15 0 4.533410684e-16 + 322 2 33.30678917 33.110078 0.09835558332 3.387360342e-14 0 9.173217741e-15 + 323 2 -20.82125169 -20.885998 0.0323731563 9.918492908e-16 0 3.654484123e-16 + 324 2 -23.55239721 -23.601336 0.02446939304 2.356479148e-15 0 7.090682208e-16 + 325 2 -23.17147126 -23.207313 0.01792086946 1.448170847e-15 0 4.901445524e-16 + 326 2 -19.78146338 -19.898089 0.05831281177 7.349099448e-15 0 2.984880861e-15 + 327 2 -23.45038238 -23.405474 0.02245418985 2.124472575e-15 0 7.6356745e-16 + 328 2 -4.653232293 -4.781324 0.06404585371 1.121589994e-14 0 3.980033895e-15 + 329 2 -18.67517238 -18.864936 0.09488180756 4.972820174e-16 0 1.896631e-16 + 330 2 -17.53439276 -17.813086 0.1393466189 8.350923499e-16 0 3.215020842e-16 + 331 2 -11.04889659 -11.197201 0.07415220345 1.822150476e-14 0 6.092637968e-15 + 332 2 -23.68489671 -23.696705 0.00590414498 1.240124986e-15 0 4.153217122e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.13390887 -19.075994 0.01447871809 1.517335469e-14 0 3.900232098e-15 - 334 4 -35.26038882 -34.873619 0.0966924543 3.754176171e-16 0 8.829019691e-17 - 335 4 -43.93272346 -43.950003 0.004319884817 1.957527644e-15 0 4.836987292e-16 - 336 4 -41.03733831 -40.991909 0.01135732773 2.229474894e-15 0 5.093220406e-16 - 337 4 -43.4228254 -43.453929 0.00777589967 2.787997321e-14 0 8.011425939e-15 - 338 4 -42.67289278 -42.686077 0.003296054 9.84568285e-16 0 2.229119667e-16 - 339 4 -33.58842759 -33.224653 0.09094364633 5.773580884e-16 0 1.303933813e-16 - 340 4 -27.01189372 -26.862709 0.03729618105 5.151726288e-15 0 1.109453787e-15 - 341 4 -25.59030438 -25.519883 0.01760534598 2.863765244e-16 0 7.531591092e-17 - 342 4 3.441093749 3.463071 0.005494312716 2.696629063e-14 0 6.828072631e-15 - 343 4 -31.9073245 -31.59595 0.07784362479 8.890859753e-16 0 1.682681772e-16 - 344 4 -45.06068744 -45.100466 0.009944641012 1.71159984e-15 0 3.996665291e-16 - 345 4 -46.03981427 -46.052258 0.0031109323 1.705627547e-15 0 4.273202162e-16 - 346 4 -30.24326213 -30.001189 0.06051828302 8.403226845e-16 0 2.104797818e-16 - 347 4 -22.957351 -22.8504 0.02673775024 6.125121657e-16 0 1.416690839e-16 - 348 4 -9.130654755 -9.164691 0.008509061334 1.894766019e-14 0 4.742914684e-15 - 349 4 -24.21746226 -24.150343 0.01677981454 1.777054657e-16 0 4.452456922e-17 - 350 4 -46.44761241 -46.426795 0.005204351765 2.043289244e-15 0 5.31981866e-16 - 351 4 -28.62111495 -28.451145 0.04249248833 8.802221276e-15 0 2.537755885e-15 - 352 4 40.31615798 40.341566 0.006352005141 2.120221165e-14 0 5.59689556e-15 - 353 4 19.51151427 19.617912 0.02659943252 6.461385682e-14 0 1.647388493e-14 - 354 4 -27.06356399 -26.954384 0.02729499736 3.089999778e-16 0 7.849623729e-17 - 355 4 -46.3678929 -46.323696 0.01104922394 2.195905041e-15 0 5.105869431e-16 - 356 4 -45.87221055 -45.828947 0.01081588677 1.843344298e-15 0 4.174901166e-16 - 357 4 -38.47076405 -38.16029 0.0776185126 2.683812325e-15 0 6.998163623e-16 - 358 4 -33.06813795 -32.919741 0.03709923634 1.577584492e-14 0 4.412991963e-15 - 359 4 -41.34431995 -41.272675 0.01791123821 2.234618078e-15 0 5.98499928e-16 - 360 4 -39.95757678 -39.753322 0.05106369446 1.172665551e-15 0 2.900618248e-16 - 361 4 -37.66252943 -37.547435 0.02877360828 6.430065721e-15 0 1.652468671e-15 - 362 4 -36.89659259 -36.52595 0.09266064636 3.213653781e-15 0 8.769027171e-16 - 363 4 -45.03250721 -45.016087 0.004105053074 1.112789617e-15 0 2.434395278e-16 + 333 4 -19.13390887 -19.075994 0.01447871809 1.022152812e-14 0 2.293587909e-15 + 334 4 -35.26038882 -34.873619 0.0966924543 1.299038035e-15 0 3.09937261e-16 + 335 4 -43.93272346 -43.950003 0.004319884816 1.839067075e-15 0 3.483902981e-16 + 336 4 -41.03733831 -40.991909 0.01135732773 4.481141716e-15 0 9.930207698e-16 + 337 4 -43.4228254 -43.453929 0.007775899668 3.563251054e-14 0 1.025252039e-14 + 338 4 -42.67289278 -42.686077 0.003296053998 3.08362874e-15 0 8.245357522e-16 + 339 4 -33.58842759 -33.224653 0.09094364633 7.806891681e-16 0 2.054201716e-16 + 340 4 -27.01189372 -26.862709 0.03729618105 6.429823751e-15 0 1.469359846e-15 + 341 4 -25.59030438 -25.519883 0.01760534598 1.262126674e-15 0 3.031429274e-16 + 342 4 3.441093749 3.463071 0.005494312714 2.222300041e-14 0 5.686075706e-15 + 343 4 -31.9073245 -31.59595 0.07784362479 8.772505365e-16 0 2.178523565e-16 + 344 4 -45.06068744 -45.100466 0.009944641012 2.844345405e-15 0 6.141228113e-16 + 345 4 -46.03981427 -46.052258 0.0031109323 3.085311895e-15 0 7.534482297e-16 + 346 4 -30.24326213 -30.001189 0.06051828302 1.033301257e-15 0 2.648344507e-16 + 347 4 -22.957351 -22.8504 0.02673775024 1.649470508e-15 0 4.625206468e-16 + 348 4 -9.130654755 -9.164691 0.008509061334 1.441769296e-14 0 2.967949237e-15 + 349 4 -24.21746226 -24.150343 0.01677981454 9.080179666e-16 0 2.344767898e-16 + 350 4 -46.44761241 -46.426795 0.005204351765 1.356833237e-15 0 3.249715312e-16 + 351 4 -28.62111495 -28.451145 0.04249248833 8.73448718e-15 0 2.511662753e-15 + 352 4 40.31615798 40.341566 0.006352005142 4.072809775e-14 0 8.11641299e-15 + 353 4 19.51151427 19.617912 0.02659943252 2.395447746e-14 0 5.536534686e-15 + 354 4 -27.06356399 -26.954384 0.02729499736 7.989451601e-16 0 1.662443331e-16 + 355 4 -46.3678929 -46.323696 0.01104922394 3.225354336e-15 0 8.604228441e-16 + 356 4 -45.87221055 -45.828947 0.01081588677 3.654195723e-15 0 9.691321819e-16 + 357 4 -38.47076405 -38.16029 0.0776185126 1.743572283e-15 0 4.628820475e-16 + 358 4 -33.06813795 -32.919741 0.03709923634 1.476523661e-14 0 4.182418301e-15 + 359 4 -41.34431995 -41.272675 0.01791123821 3.354385367e-15 0 9.014870014e-16 + 360 4 -39.95757678 -39.753322 0.05106369446 1.803308855e-15 0 4.257287097e-16 + 361 4 -37.66252943 -37.547435 0.02877360828 4.901403086e-15 0 1.0480621e-15 + 362 4 -36.89659259 -36.52595 0.09266064636 2.659569984e-15 0 6.744460314e-16 + 363 4 -45.03250721 -45.016087 0.004105053075 1.580168365e-15 0 3.385601984e-16 diff --git a/examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 similarity index 98% rename from examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1 rename to examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 index 92bf7ede2d..fa625116f3 100644 --- a/examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential @@ -46,6 +45,7 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 +fitting regularization parameter: 1e-10 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- diff --git a/examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 similarity index 98% rename from examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4 rename to examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 index 698636c4ba..18c7775bd7 100644 --- a/examples/PACKAGES/pod/Ta/log.1Dec22.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.fitpod.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential @@ -46,6 +45,7 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 +fitting regularization parameter: 1e-10 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- diff --git a/examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 similarity index 88% rename from examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1 rename to examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 index eceb9f5dec..e7c52bfd13 100644 --- a/examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate POD Ta potential @@ -110,20 +109,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes 80 154.02711 -11.822791 0 -11.803037 -4892.7805 90 130.17821 -11.819732 0 -11.803036 -3108.1226 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 2.21355 on 1 procs for 100 steps with 128 atoms +Loop time of 1.51641 on 1 procs for 100 steps with 128 atoms -Performance: 1.952 ns/day, 12.298 hours/ns, 45.176 timesteps/s, 5.783 katom-step/s +Performance: 2.849 ns/day, 8.425 hours/ns, 65.945 timesteps/s, 8.441 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 | 2.2126 | 2.2126 | 2.2126 | 0.0 | 99.96 +Pair | 1.5158 | 1.5158 | 1.5158 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00039011 | 0.00039011 | 0.00039011 | 0.0 | 0.02 -Output | 0.00018205 | 0.00018205 | 0.00018205 | 0.0 | 0.01 -Modify | 0.00014707 | 0.00014707 | 0.00014707 | 0.0 | 0.01 -Other | | 0.0002439 | | | 0.01 +Comm | 0.00023616 | 0.00023616 | 0.00023616 | 0.0 | 0.02 +Output | 0.00010779 | 0.00010779 | 0.00010779 | 0.0 | 0.01 +Modify | 9.7284e-05 | 9.7284e-05 | 9.7284e-05 | 0.0 | 0.01 +Other | | 0.0001254 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -140,4 +139,4 @@ Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4 b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 similarity index 88% rename from examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4 rename to examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 index ace3943c12..8d3496f563 100644 --- a/examples/PACKAGES/pod/Ta/log.1Dec22.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta/log.4Jan23.pod.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate POD Ta potential @@ -110,20 +109,20 @@ Per MPI rank memory allocation (min/avg/max) = 3.062 | 3.062 | 3.062 Mbytes 80 154.02711 -11.822791 0 -11.803037 -4892.7805 90 130.17821 -11.819732 0 -11.803036 -3108.1226 100 109.36842 -11.817063 0 -11.803036 -1510.9592 -Loop time of 0.638221 on 4 procs for 100 steps with 128 atoms +Loop time of 0.437423 on 4 procs for 100 steps with 128 atoms -Performance: 6.769 ns/day, 3.546 hours/ns, 156.686 timesteps/s, 20.056 katom-step/s -99.4% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 9.876 ns/day, 2.430 hours/ns, 228.612 timesteps/s, 29.262 katom-step/s +98.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.59009 | 0.60345 | 0.61657 | 1.3 | 94.55 +Pair | 0.41133 | 0.41882 | 0.42464 | 0.7 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.020708 | 0.033858 | 0.047324 | 5.5 | 5.31 -Output | 0.00021209 | 0.00022669 | 0.00026379 | 0.0 | 0.04 -Modify | 0.00012321 | 0.00012709 | 0.00013646 | 0.0 | 0.02 -Other | | 0.00056 | | | 0.09 +Comm | 0.011279 | 0.017302 | 0.024975 | 3.7 | 3.96 +Output | 0.00012956 | 0.00029493 | 0.00077991 | 0.0 | 0.07 +Modify | 4.2093e-05 | 4.7838e-05 | 5.3039e-05 | 0.0 | 0.01 +Other | | 0.0009598 | | | 0.22 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod index 19a1263bff..de76b2e90e 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_coefficients.pod @@ -1,183 +1,183 @@ POD_coefficients: 182 --4.35181 -3.57833 --2.25499 --4.84612 -2.06319 +-4.35182 +3.57837 +2.25497 +4.84612 +-2.06319 -1.17070 -0.23842 -9.17159 -36.02380 -16.65293 --141.18389 -37.17631 -0.46029 --9.76145 --0.03678 +-0.23842 +9.17160 +36.02366 +16.65304 +-141.18403 +37.17722 +0.46028 +-9.76148 +-0.03681 15.64520 -2.29801 +2.29791 0.02143 -2.69734 --0.35337 +2.69735 +-0.35336 0.51108 -2.36290 0.18617 -0.13079 -1.02665 +1.02666 0.21514 -0.08076 +0.08075 -0.28347 -0.45059 -0.24762 -1.13671 -0.30577 0.60504 --0.31285 -0.10638 -0.06958 -0.21962 -0.10426 -0.80241 -11.41434 -10.26118 -0.03871 +0.31285 +-0.10639 +-0.06957 +0.21961 +-0.10426 +0.80318 +-11.41460 +-10.26102 +-0.03887 -18.86071 -4.47376 --1.76865 -0.92507 --0.42650 --0.35847 -0.56613 -0.79353 -5.65244 --8.75326 -6.22216 -4.34659 -10.19995 --6.53345 -7.16628 --2.19246 --5.90780 --3.52168 -7.97278 --0.21108 --0.01016 --0.01023 --0.03088 --0.10222 +-4.47372 +-1.76858 +-0.92503 +0.42654 +0.35849 +0.56611 +-0.79354 +5.65136 +8.75283 +-6.22283 +-4.34623 +10.20031 +6.53360 +7.16688 +2.19236 +5.90789 +3.52173 +7.97264 +0.21104 +-0.01015 +0.01023 +0.03088 +0.10222 0.05366 -0.08037 --3.17607 -3.45670 -0.79279 -2.38325 --0.69796 -1.44779 +-0.08037 +-3.17612 +-3.45669 +-0.79282 +-2.38323 +-0.69797 +-1.44780 -0.03351 -0.05645 --0.01901 -0.01923 +-0.05645 +0.01901 +-0.01923 0.05401 -0.02095 -1.45657 --1.58808 --1.41187 --2.18121 -3.04892 --1.09293 -3.03780 --1.07247 --0.50261 --0.81151 -0.35996 --0.64601 +-0.02095 +1.45651 +1.58812 +1.41188 +2.18122 +3.04893 +1.09294 +3.03781 +1.07249 +0.50262 +0.81150 +0.35997 +0.64602 -0.04245 --0.00112 -0.02894 --0.04382 +0.00113 +-0.02894 +0.04382 -0.06556 --0.00052 -4.67527 --0.11816 --1.52428 -0.17075 +0.00052 +4.67541 +0.11812 +1.52428 +-0.17075 0.20231 --0.36857 -0.61745 --0.20190 -0.00816 --0.16194 +0.36857 +0.61744 +0.20190 +-0.00816 +0.16194 -0.12948 -0.02136 --2.19267 --0.62508 --0.20029 -0.27620 +-0.02136 +-2.19271 +0.62510 +0.20030 +-0.27621 -0.58116 -0.21791 --1.82301 -0.32164 -0.64550 -0.11580 +-0.21792 +-1.82295 +-0.32166 +-0.64550 +-0.11580 -0.02438 -0.08056 -0.19537 --0.04119 --0.00323 --0.06530 +-0.08057 +0.19538 +0.04119 +0.00323 +0.06530 -0.02547 -0.01404 -0.22333 -0.48190 -0.10715 -0.25684 +-0.01404 +0.22336 +-0.48191 +-0.10715 +-0.25685 -0.65069 -0.31428 --0.06946 --0.11924 --0.05467 --0.12105 +-0.31428 +-0.06947 +0.11924 +0.05467 +0.12105 -0.03980 -0.00295 --2.14415 --0.82347 --0.23084 -0.24926 --0.36679 -0.16710 -1.20411 -0.47757 -0.11104 --0.09587 +-0.00295 +-2.14413 +0.82345 +0.23083 +-0.24925 +-0.36678 +-0.16709 +1.20410 +-0.47756 +-0.11104 +0.09587 0.03722 --0.00309 +0.00309 -0.29879 -0.06463 -0.10236 -0.02276 +-0.06463 +-0.10236 +-0.02276 -0.06012 -0.02985 -12.06878 -3.39996 --0.85590 -0.77481 +-0.02985 +12.06876 +-3.39995 +0.85590 +-0.77481 -1.13392 -0.40511 --0.08006 -0.07161 -0.05978 -0.02407 +-0.40511 +-0.08005 +-0.07162 +-0.05978 +-0.02407 -0.06031 -0.02307 --10.24102 --2.49354 -1.14053 --0.70454 -0.99990 --0.33863 -2.43470 -1.16557 -0.23708 --0.03482 +-0.02307 +-10.24105 +2.49356 +-1.14052 +0.70453 +0.99988 +0.33862 +2.43469 +-1.16557 +-0.23708 +0.03482 -0.05280 -0.02735 +-0.02735 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod index f7f3910f93..b87f585e66 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_analysis.pod @@ -1,387 +1,387 @@ # Displaced_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 1 64 -754.2481469 -754.220443 0.0004328736542 8.011514932 8.398670477 0.06376626471 - 2 64 -753.8045627 -753.865255 0.0009483170919 9.036675474 9.134430545 0.07283331622 - 3 64 -754.1013213 -754.0221 0.001237833587 8.637024563 9.017261102 0.06364803016 - 4 64 -754.2847415 -754.279613 8.013259279e-05 8.107730847 8.381725092 0.0651017527 - 5 64 -753.8382044 -753.777209 0.0009530524751 9.104259346 9.478314477 0.07200166218 - 6 64 -754.0793448 -754.048643 0.0004797149516 8.152199121 8.465317938 0.06707944664 - 7 64 -754.3310528 -754.317603 0.0002101527451 7.944092757 8.127690491 0.05987173847 - 8 64 -754.0070856 -753.969161 0.0005925723559 9.179444115 9.425464952 0.06695321977 - 9 64 -754.1450603 -754.141988 4.800421744e-05 8.574171053 8.821346913 0.06628509806 + 1 64 -754.2481469 -754.220443 0.0004328739544 8.011514562 8.398670477 0.06376624845 + 2 64 -753.8045629 -753.865255 0.0009483144042 9.036674821 9.134430545 0.07283326238 + 3 64 -754.1013214 -754.0221 0.001237834258 8.637024088 9.017261102 0.06364800593 + 4 64 -754.2847414 -754.279613 8.013173542e-05 8.107730622 8.381725092 0.06510174353 + 5 64 -753.8382044 -753.777209 0.0009530527364 9.104258904 9.478314477 0.07200164536 + 6 64 -754.0793448 -754.048643 0.0004797149286 8.152198894 8.465317938 0.06707941365 + 7 64 -754.3310528 -754.317603 0.0002101531052 7.9440922 8.127690491 0.05987172107 + 8 64 -754.0070856 -753.969161 0.0005925720361 9.179443805 9.425464952 0.06695320222 + 9 64 -754.1450602 -754.141988 4.800358611e-05 8.574170786 8.821346913 0.06628506232 # Displaced_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 10 54 -630.8081936 -631.019667 0.003916173668 15.97497492 16.625876 0.1021118884 - 11 54 -631.4580137 -631.719595 0.004844098796 15.24068909 15.58666626 0.1043856899 - 12 54 -631.1667565 -631.386255 0.004064786135 15.46091763 15.92378883 0.1062824237 - 13 54 -632.3004944 -632.575826 0.005098733889 14.42619736 14.55977162 0.09839143245 - 14 54 -630.0894752 -630.450212 0.006680311898 16.78432817 16.96340726 0.108510231 - 15 54 -631.3402507 -631.669379 0.006094968579 15.82894198 16.05757315 0.1000888506 - 16 54 -632.0447348 -632.431277 0.007158188469 14.73098392 14.69810718 0.09621570623 - 17 54 -630.7186534 -630.960068 0.004470640569 15.62236513 15.99073148 0.1063789504 - 18 54 -623.3884972 -623.378198 0.0001907256206 23.97393076 24.67640432 0.1519105242 + 10 54 -630.8081935 -631.019667 0.003916175555 15.97497534 16.625876 0.1021118679 + 11 54 -631.4580134 -631.719595 0.004844103559 15.24068949 15.58666626 0.1043856792 + 12 54 -631.1667566 -631.386255 0.004064785931 15.46091788 15.92378883 0.1062824093 + 13 54 -632.3004944 -632.575826 0.005098733346 14.4261974 14.55977162 0.0983914465 + 14 54 -630.089475 -630.450212 0.006680315456 16.78432947 16.96340726 0.1085102316 + 15 54 -631.3402507 -631.669379 0.006094968558 15.8289421 16.05757315 0.1000888617 + 16 54 -632.0447348 -632.431277 0.007158189539 14.73098416 14.69810718 0.09621569386 + 17 54 -630.7186536 -630.960068 0.004470636457 15.62236511 15.99073148 0.1063789621 + 18 54 -623.3884977 -623.378198 0.0001907343232 23.9739298 24.67640432 0.1519105596 # Displaced_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 19 48 -556.0112402 -555.899463 0.002328692595 5.300795182 6.084617063 0.07215984282 - 20 48 -555.9884375 -555.922478 0.001374155755 5.509767105 6.297071211 0.08438733778 - 21 48 -555.8765557 -555.800269 0.001589305952 5.420812181 6.021098636 0.07404420713 - 22 48 -556.2511473 -556.196151 0.00114575707 4.54185517 5.127955094 0.06609457327 - 23 48 -555.6590667 -555.488929 0.003544534966 6.087062872 7.050223459 0.09107544933 - 24 48 -556.1020654 -556.027926 0.001544570012 5.048523316 5.611881174 0.06751585758 - 25 48 -556.0607473 -555.968399 0.001923922354 5.20975666 5.979217189 0.08024051191 - 26 48 -556.0598013 -556.047132 0.0002639447837 4.995519809 5.544452585 0.07745365182 - 27 48 -555.8256423 -555.747848 0.001620713741 5.762702449 6.47892568 0.08480579641 + 19 48 -556.0112403 -555.899463 0.002328692864 5.300795546 6.084617063 0.07215982294 + 20 48 -555.9884377 -555.922478 0.001374159425 5.509767245 6.297071211 0.08438730171 + 21 48 -555.8765558 -555.800269 0.001589309295 5.420812146 6.021098636 0.07404418561 + 22 48 -556.2511475 -556.196151 0.001145760427 4.541854917 5.127955094 0.06609455537 + 23 48 -555.6590668 -555.488929 0.003544536845 6.087063152 7.050223459 0.09107542897 + 24 48 -556.1020655 -556.027926 0.001544573067 5.048523277 5.611881174 0.06751584111 + 25 48 -556.0607474 -555.968399 0.001923924855 5.209756732 5.979217189 0.08024047849 + 26 48 -556.0598015 -556.047132 0.0002639485133 4.995519804 5.544452585 0.07745361595 + 27 48 -555.8256424 -555.747848 0.00162071731 5.762702675 6.47892568 0.08480576837 # Elastic_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 28 2 -23.69025375 -23.689367 0.0004433760298 0.0006229109944 0.0006222748589 9.850145246e-07 - 29 2 -23.690768 -23.689888 0.000440000226 0.000618183093 0.0006166052222 1.005028422e-06 - 30 2 -23.69082186 -23.689996 0.0004129297806 0.0008798074771 0.0008810425642 1.74843114e-06 - 31 2 -23.69166748 -23.690957 0.0003552393384 1.000599337e-06 0 4.011213572e-07 - 32 2 -23.69137648 -23.690521 0.0004277400529 0.0005992883433 0.0005982273815 7.219128625e-07 - 33 2 -23.69120607 -23.69038 0.0004130356748 0.0005947953498 0.0005925723585 9.949545518e-07 - 34 2 -23.6900782 -23.689202 0.0004381010976 0.000626333442 0.0006279363025 1.11150918e-06 - 35 2 -23.69121642 -23.690482 0.0003672088756 0.0008635087452 0.0008640138888 1.400552377e-06 - 36 2 -23.69074792 -23.689902 0.0004229607524 0.0006176587851 0.0006152154094 9.894653378e-07 - 37 2 -23.6914111 -23.690563 0.0004240511901 0.00060523674 0.0006038725031 4.148446495e-07 - 38 2 -23.69095105 -23.690207 0.0003720260028 0.001071999141 0.00107369735 7.195432847e-07 - 39 2 -23.69007856 -23.689285 0.0003967815187 0.0008875288751 0.000890013483 1.187800698e-06 - 40 2 -23.69061639 -23.689768 0.0004241948328 0.001078744596 0.001080249045 1.098539288e-06 - 41 2 -23.69064479 -23.68968 0.0004823961198 0.0008702112502 0.0008680034562 8.482029159e-07 - 42 2 -23.6910243 -23.690074 0.0004751500988 0.00136892629 0.001373818765 2.351923075e-06 - 43 2 -23.68910107 -23.688108 0.0004965356565 0.0006334703054 0.0006336134468 5.99047899e-07 - 44 2 -23.69003986 -23.689241 0.0003994297476 0.0008886652258 0.0008880101351 1.319383612e-06 - 45 2 -23.69042994 -23.68952 0.0004549687915 0.0008868886746 0.0008860011287 4.687853177e-07 - 46 2 -23.68738487 -23.686278 0.0005534349406 0.0006426679338 0.0006406777661 9.71847259e-07 - 47 2 -23.69095089 -23.690097 0.000426944902 0.0008409063968 0.0008410160522 1.331156612e-06 - 48 2 -23.6915816 -23.690811 0.0003853023262 0.0008464479016 0.0008500070588 1.611941107e-06 - 49 2 -23.69114597 -23.690266 0.0004399833623 0.001039354426 0.001044322747 3.354790597e-06 - 50 2 -23.69142231 -23.690597 0.0004126527557 0.001045528808 0.001050833003 2.164976718e-06 - 51 2 -23.69157045 -23.690673 0.0004487231875 0.000604541849 0.0006038907186 7.137781043e-07 - 52 2 -23.69135377 -23.690551 0.0004013839772 0.0008554940241 0.0008590064028 1.199877126e-06 - 53 2 -23.6914855 -23.690693 0.0003962483174 0.0008561039044 0.0008590110593 1.062367199e-06 - 54 2 -23.69110782 -23.69021 0.0004489099543 0.0008699574153 0.0008730051546 1.100986285e-06 - 55 2 -23.68987142 -23.688943 0.0004642118095 0.0008789739049 0.0008800306813 8.920178193e-07 - 56 2 -23.69108099 -23.690136 0.0004724929669 0.000597100569 0.000593996633 9.80915639e-07 - 57 2 -23.6884849 -23.687444 0.0005204507995 0.0009046496679 0.000903059245 1.159810957e-06 - 58 2 -23.69061659 -23.689801 0.0004077972116 0.0008734820883 0.0008740011442 2.826546206e-07 - 59 2 -23.69129673 -23.690408 0.0004443660476 8.294236971e-07 0 3.094976021e-07 - 60 2 -23.69128183 -23.690362 0.0004599146498 0.0006083805154 0.0006067503605 7.610258412e-07 - 61 2 -23.68992957 -23.688881 0.0005242861565 0.0008210298141 0.0008250054545 1.716902102e-06 - 62 2 -23.6913441 -23.690515 0.0004145511761 0.001475621115 0.001475779794 2.846782756e-06 - 63 2 -23.69141171 -23.690551 0.0004303554398 0.0005957864934 0.0005996599036 1.205169041e-06 - 64 2 -23.69029628 -23.689487 0.0004046409478 0.0006212224483 0.0006194384554 9.873569794e-07 - 65 2 -23.69072139 -23.68986 0.0004306953753 0.0008858826742 0.0008860124153 5.860307089e-07 - 66 2 -23.69018379 -23.689288 0.0004478958682 0.001400962673 0.001396479144 1.244220213e-06 - 67 2 -23.69129611 -23.690457 0.0004195533333 0.0005914018694 0.0005939831647 1.147206273e-06 - 68 2 -23.6908455 -23.689792 0.0005267514192 0.0008274901181 0.0008340587509 2.92351135e-06 - 69 2 -23.69101454 -23.690006 0.000504270969 0.0005874525941 0.0005897694465 1.183929198e-06 - 70 2 -23.69137638 -23.690571 0.0004026908865 0.000593505398 0.0005939781141 8.885138938e-07 - 71 2 -23.69114123 -23.690213 0.0004641149057 0.001085936923 0.001084315452 6.622719884e-07 - 72 2 -23.69146017 -23.690617 0.0004215861743 0.0005980164348 0.0006024682564 1.268431385e-06 - 73 2 -23.69063494 -23.689761 0.000436969988 0.0008787869884 0.0008790688255 2.274049903e-06 - 74 2 -23.69116059 -23.69027 0.0004452945331 6.913231892e-07 0 2.06028124e-07 - 75 2 -23.69134793 -23.690599 0.0003744660856 0.0006108389518 0.0006137752031 6.965603905e-07 - 76 2 -23.69149586 -23.69061 0.0004429280005 9.198411365e-07 0 3.754400665e-07 - 77 2 -23.69139951 -23.690603 0.000398256099 0.0008543318552 0.0008590331775 1.578689348e-06 - 78 2 -23.68884519 -23.687908 0.0004685950581 0.0009053954566 0.0009010105438 1.65775018e-06 - 79 2 -23.6914255 -23.690688 0.0003687521098 0.0008461958108 0.0008470064935 1.24650271e-06 - 80 2 -23.69088798 -23.689988 0.0004499890418 0.0006191456007 0.0006194465272 7.975009516e-07 - 81 2 -23.69054504 -23.689613 0.000466018941 0.0008740606753 0.0008740732235 7.595178952e-07 - 82 2 -23.69150291 -23.690678 0.0004124549265 0.000610815433 0.0006123757017 8.072128622e-07 - 83 2 -23.69107508 -23.69017 0.0004525408662 0.0008712162343 0.0008750051428 1.392028307e-06 - 84 2 -23.68888775 -23.687892 0.0004978736601 0.001115255007 0.001112070142 1.300142654e-06 - 85 2 -23.69100617 -23.690132 0.0004370859053 0.0008623538074 0.000868018433 1.989858339e-06 - 86 2 -23.6915696 -23.690843 0.0003633021835 0.0006034842936 0.0006081134763 1.367591325e-06 - 87 2 -23.6914135 -23.690598 0.0004077489269 0.001205622222 0.001217674833 4.139631643e-06 - 88 2 -23.69152569 -23.690656 0.0004348445802 0.00059822098 0.0006024765556 1.339932217e-06 - 89 2 -23.69122964 -23.690254 0.0004878211992 0.001039614315 0.001043496047 2.818924297e-06 - 90 2 -23.69160573 -23.690694 0.0004558637161 0.0006005236901 0.0006010740387 4.468420123e-07 - 91 2 -23.69097667 -23.690097 0.0004398330703 0.0008742194238 0.0008730234819 9.401050256e-07 - 92 2 -23.68931979 -23.688402 0.0004588927364 0.0006323490707 0.000632180354 2.788475676e-07 - 93 2 -23.68957637 -23.688669 0.0004536826549 0.00109306805 0.001092474256 1.597364093e-06 - 94 2 -23.69136079 -23.690538 0.0004113947461 0.0008559690445 0.0008610145179 1.717539372e-06 - 95 2 -23.69064046 -23.689722 0.0004592303219 0.0006203234131 0.0006251287867 1.466461168e-06 - 96 2 -23.69148676 -23.690581 0.0004528821164 7.127209296e-07 0 2.255862749e-07 - 97 2 -23.68967251 -23.688755 0.0004587573049 0.0006269090495 0.0006251143895 8.455647387e-07 - 98 2 -23.69038245 -23.689312 0.0005352239912 0.000826073741 0.0008290597083 1.434612139e-06 - 99 2 -23.6885155 -23.687388 0.0005637521677 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1.259776007e-07 + 117 2 -23.69139497 -23.690469 0.0004629856458 0.0008486906688 0.0008500294113 6.344879116e-07 + 118 2 -23.69122801 -23.690482 0.0003730070077 0.0008734801582 0.0008740102974 2.172190141e-07 + 119 2 -23.69055118 -23.689613 0.0004690919274 0.0008237358825 0.0008320192305 2.927942421e-06 + 120 2 -23.68847553 -23.687426 0.0005247657372 0.001093739709 0.00109577735 8.307823424e-07 + 121 2 -23.69041353 -23.689562 0.000425762889 0.0006210724415 0.0006265237426 1.574752432e-06 + 122 2 -23.69137916 -23.6904 0.0004895814578 3.712921801e-07 0 1.509058252e-07 + 123 2 -23.69152029 -23.690561 0.0004796427403 0.0005964911748 0.0005982273815 1.201511775e-06 + 124 2 -23.69012377 -23.689107 0.0005083837539 0.0008124995989 0.0008180073349 1.97846325e-06 + 125 2 -23.69112303 -23.690145 0.000489014125 0.0008742245309 0.0008740766557 1.981010569e-06 + 126 2 -23.6913827 -23.690482 0.00045035056 0.0005944563316 0.0005939983165 2.227151791e-07 + 127 2 -23.69071568 -23.689864 0.0004258388591 0.0008855411376 0.0008860124153 7.974985004e-07 # Elastic_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 128 4 -46.43709855 -46.437936 0.0002093612883 0.0008950060736 0.001265949446 0.000146452977 - 129 4 -46.4407039 -46.438504 0.0005499748573 0.000997595139 0.001492549497 0.0001384061782 - 130 4 -46.43497365 -46.436378 0.0003510862834 0.0005521282519 0.000810592376 9.989142068e-05 - 131 4 -46.44077415 -46.441551 0.0001942119059 0.001132198228 0.001283675193 6.296962032e-05 - 132 4 -46.41517164 -46.416957 0.0004463405792 0.0009179900208 0.001186145859 8.226328068e-05 - 133 4 -46.43849879 -46.440495 0.0004990525813 0.001000780392 0.001212440514 6.935589607e-05 - 134 4 -46.43777706 -46.437972 4.873549652e-05 0.001389269894 0.002358226452 0.0002414826841 - 135 4 -46.44772061 -46.44586 0.0004651531137 0.001363793596 0.002033949852 0.0001874007898 - 136 4 -46.43566097 -46.435744 2.075817254e-05 0.000953167535 0.001690849491 0.0002499304679 - 137 4 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217 4 -46.43867092 -46.440254 0.000395771139 0.0005510961745 0.0006069892915 4.783705107e-05 + 218 4 -46.42481603 -46.42286 0.0004890086715 0.0005673661918 0.0007365242698 6.506184883e-05 + 219 4 -46.41707211 -46.418078 0.0002514715464 0.001292943265 0.002028412187 0.0002017017408 + 220 4 -46.44058128 -46.440513 1.706961588e-05 0.0008917162415 0.001158189967 9.459271337e-05 + 221 4 -46.40786735 -46.409824 0.000489161666 0.000915995593 0.001759573812 0.0002027400318 + 222 4 -46.44176165 -46.440329 0.0003581615225 0.0007050784001 0.0009534044263 7.330945846e-05 + 223 4 -46.43764613 -46.43773 2.096761683e-05 0.000774718051 0.000926180328 6.358620287e-05 + 224 4 -46.41646676 -46.416525 1.456068592e-05 0.0007183862165 0.0007573664899 3.367541267e-05 + 225 4 -46.44086814 -46.440293 0.0001437843048 0.0008909024924 0.0007725386722 2.803785114e-05 + 226 4 -46.44027213 -46.43839 0.0004705337314 0.000707862011 0.0005612022808 3.305821092e-05 + 227 4 -46.44117428 -46.438916 0.0005645706045 0.0008843758872 0.001650878554 0.0001728226219 # GSF_110.xyz config # atoms energy DFT energy energy error force DFT force force error - 228 24 -278.9717069 -279.068761 0.00404392159 1.716820058 1.756353161 0.02195806777 - 229 24 -279.8354387 -279.784296 0.002130947259 0.8360146768 0.9057668891 0.02306494032 - 230 24 -279.920921 -279.901657 0.0008026665456 0.2958425102 0.001565946359 0.01411644012 - 231 24 -279.6113309 -279.584238 0.001128868858 1.136927341 1.035572248 0.02681094686 - 232 24 -279.8354404 -279.784283 0.002131557037 0.8360110766 0.9056396189 0.0230536352 - 233 24 -279.3024349 -279.302158 1.153693867e-05 1.736732164 1.771965137 0.0337612822 - 234 24 -279.5958842 -279.55564 0.001676842348 1.457718728 1.405626506 0.02601747541 - 235 24 -279.1575825 -279.246939 0.003723188855 0.7701800349 0.4813964151 0.04047321686 - 236 24 -279.3024374 -279.302157 1.168449864e-05 1.736735452 1.771953347 0.03376037562 - 237 24 -279.1575945 -279.246935 0.003722519724 0.7692674812 0.4809484798 0.04044518496 - 238 24 -279.9208868 -279.896025 0.001035908286 0.2963183655 0.01060549839 0.01410249268 - 239 24 -279.6115694 -279.584237 0.001138851225 1.137705592 1.035836121 0.02686761868 - 240 24 -279.0645289 -279.124427 0.002495753535 1.763755884 1.809545887 0.03536481445 - 241 24 -279.3562358 -279.379366 0.0009637580399 1.070359709 0.8982692706 0.03586364626 - 242 24 -279.3561336 -279.37937 0.0009681812755 1.070186817 0.898081355 0.03582333417 - 243 24 -279.0645273 -279.124427 0.002495821471 1.76375235 1.809523374 0.03536506787 - 244 24 -279.920921 -279.901657 0.0008026665457 0.2958425115 0.001570374478 0.01411414901 - 245 24 -279.835369 -279.79264 0.001780376458 0.7694167211 0.8392614852 0.02365582641 - 246 24 -279.9208868 -279.896025 0.001035908286 0.2963183642 0.01060243293 0.01410272845 - 247 24 -279.0819585 -279.206496 0.005189062307 0.5487881184 0.005326518563 0.03225762846 - 248 24 -279.5958869 -279.55564 0.001676953548 1.457718908 1.4056319 0.0260184492 - 249 24 -279.8353874 -279.79264 0.00178114169 0.7694019544 0.8392625708 0.02365755724 + 228 24 -278.9717069 -279.068761 0.004043919984 1.716820818 1.756353161 0.02195804808 + 229 24 -279.8354387 -279.784296 0.002130947227 0.8360148085 0.9057668891 0.02306494198 + 230 24 -279.920921 -279.901657 0.0008026661363 0.2958425997 0.001565946359 0.01411644584 + 231 24 -279.6113309 -279.584238 0.001128870276 1.136927478 1.035572248 0.0268109436 + 232 24 -279.8354404 -279.784283 0.002131557004 0.8360112083 0.9056396189 0.02305363685 + 233 24 -279.302435 -279.302158 1.154096848e-05 1.736732738 1.771965137 0.03376130194 + 234 24 -279.5958843 -279.55564 0.001676844981 1.457718936 1.405626506 0.02601748107 + 235 24 -279.1575825 -279.246939 0.003723187357 0.7701803397 0.4813964151 0.04047323625 + 236 24 -279.3024375 -279.302157 1.168852836e-05 1.736736025 1.771953347 0.03376039536 + 237 24 -279.1575946 -279.246935 0.003722518226 0.7692677843 0.4809484798 0.04044520421 + 238 24 -279.9208868 -279.896025 0.001035907873 0.2963184571 0.01060549839 0.01410249844 + 239 24 -279.6115695 -279.584237 0.001138852664 1.13770573 1.035836121 0.02686761528 + 240 24 -279.064529 -279.124427 0.002495750967 1.76375665 1.809545887 0.03536482035 + 241 24 -279.3562359 -279.379366 0.000963755899 1.070359933 0.8982692706 0.03586365384 + 242 24 -279.3561337 -279.37937 0.0009681791432 1.070187041 0.898081355 0.03582334182 + 243 24 -279.0645273 -279.124427 0.002495818902 1.763753116 1.809523374 0.03536507377 + 244 24 -279.920921 -279.901657 0.0008026661364 0.295842601 0.001570374478 0.01411415473 + 245 24 -279.835369 -279.79264 0.001780376182 0.7694168746 0.8392614852 0.02365583077 + 246 24 -279.9208868 -279.896025 0.001035907873 0.2963184557 0.01060243293 0.01410273421 + 247 24 -279.0819585 -279.206496 0.005189061107 0.548788431 0.005326518563 0.03225764062 + 248 24 -279.5958869 -279.55564 0.001676956181 1.457719116 1.4056319 0.02601845486 + 249 24 -279.8353874 -279.79264 0.001781141415 0.7694021079 0.8392625708 0.0236575616 # GSF_112.xyz config # atoms energy DFT energy energy error force DFT force force error - 250 30 -345.1958147 -345.175835 0.0006659891847 1.417828523 1.057395322 0.04924265533 - 251 30 -346.4091655 -346.361714 0.00158171544 1.014644749 1.220284939 0.04659092137 - 252 30 -345.9623041 -345.795524 0.00555933642 1.67846042 2.112860875 0.06265038152 - 253 30 -345.1047773 -345.164602 0.001994155137 1.81758407 1.765832199 0.05258058282 - 254 30 -346.5687926 -346.593523 0.0008243469243 0.5266157132 0.01148867129 0.03755503081 - 255 30 -346.4165138 -346.396186 0.000677592277 1.101956155 0.9954683928 0.04399110273 - 256 30 -345.2521555 -345.319406 0.002241683384 2.024012114 1.772040852 0.05936121329 - 257 30 -345.5898529 -345.594794 0.0001647017128 2.048144748 1.516014157 0.06040124074 - 258 30 -346.0297766 -345.98566 0.001470553801 1.767327567 1.406252265 0.0524370388 - 259 30 -345.5053827 -345.383994 0.004046291647 1.336428827 0.963574308 0.05104898331 - 260 30 -346.5686343 -346.582564 0.0004643235194 0.5264211967 0.0126740587 0.03760970063 - 261 30 -345.4208874 -345.452139 0.001041721437 3.011664984 2.787719406 0.06345649604 - 262 30 -346.5687923 -346.593523 0.0008243564189 0.5266290267 0.01148834 0.03755658657 - 263 30 -345.4303119 -345.281949 0.004945431293 1.947208693 1.873142686 0.05337068276 - 264 30 -345.9593201 -345.928661 0.001021971125 2.36272379 2.100874472 0.0500210761 - 265 30 -345.0137679 -345.111657 0.003262969466 3.193781636 3.358068319 0.0653642582 - 266 30 -346.4078757 -346.367123 0.00135842305 1.085591177 1.335797131 0.04639233515 - 267 30 -346.5685865 -346.582565 0.000465950677 0.5264876602 0.01254743735 0.03760888491 - 268 30 -344.8663405 -344.91356 0.00157398253 2.930409434 3.441834403 0.06926997464 - 269 30 -345.9709087 -345.836703 0.00447352268 1.391835322 1.608769148 0.05570538969 - 270 30 -345.0229889 -344.984307 0.001289396737 2.372017585 2.542628782 0.05571754983 - 271 30 -346.4089446 -346.393931 0.0005004538568 1.297845709 1.211680725 0.04319349627 + 250 30 -345.1958147 -345.175835 0.0006659888828 1.417827685 1.057395322 0.04924259711 + 251 30 -346.4091654 -346.361714 0.001581712645 1.014644886 1.220284939 0.04659093523 + 252 30 -345.9623042 -345.795524 0.005559340233 1.678459906 2.112860875 0.06265040874 + 253 30 -345.1047773 -345.164602 0.001994157897 1.817583015 1.765832199 0.05258058387 + 254 30 -346.5687925 -346.593523 0.0008243492414 0.5266160053 0.01148867129 0.03755504848 + 255 30 -346.4165137 -346.396186 0.0006775885975 1.101956458 0.9954683928 0.04399110332 + 256 30 -345.2521553 -345.319406 0.00224168982 2.024011434 1.772040852 0.05936118376 + 257 30 -345.5898528 -345.594794 0.0001647082757 2.048144835 1.516014157 0.06040121307 + 258 30 -346.0297765 -345.98566 0.001470549283 1.767327791 1.406252265 0.05243702855 + 259 30 -345.5053828 -345.383994 0.004046292585 1.336428571 0.963574308 0.05104895348 + 260 30 -346.5686342 -346.582564 0.0004643258311 0.5264214865 0.0126740587 0.03760971825 + 261 30 -345.4208872 -345.452139 0.001041727499 3.011665478 2.787719406 0.06345649484 + 262 30 -346.5687922 -346.593523 0.000824358736 0.5266293188 0.01148834 0.03755660424 + 263 30 -345.4303122 -345.281949 0.004945440141 1.947208063 1.873142686 0.05337069289 + 264 30 -345.95932 -345.928661 0.001021967701 2.362723976 2.100874472 0.05002108374 + 265 30 -345.0137677 -345.111657 0.003262976998 3.19378163 3.358068319 0.06536423133 + 266 30 -346.4078756 -346.367123 0.001358420679 1.085591236 1.335797131 0.04639235845 + 267 30 -346.5685864 -346.582565 0.0004659529893 0.5264879505 0.01254743735 0.03760890253 + 268 30 -344.8663405 -344.91356 0.001573984549 2.930408919 3.441834403 0.06926998065 + 269 30 -345.9709087 -345.836703 0.004473521714 1.391835251 1.608769148 0.0557054003 + 270 30 -345.0229891 -344.984307 0.001289401895 2.372016819 2.542628782 0.05571749983 + 271 30 -346.4089445 -346.393931 0.0005004501598 1.297845976 1.211680725 0.04319349672 # Liquid.xyz config # atoms energy DFT energy energy error force DFT force force error - 272 100 -1105.559726 -1105.601723 0.0004199685213 30.70196318 31.39853886 0.2273901981 - 273 100 -1099.629534 -1099.673012 0.0004347839505 31.9864667 32.03167218 0.2226202822 - 274 100 -1121.431681 -1121.31506 0.001166208152 21.23863487 20.81076453 0.2037539182 + 272 100 -1105.559726 -1105.601723 0.0004199683753 30.70196346 31.39853886 0.2273901869 + 273 100 -1099.629534 -1099.673012 0.0004347802829 31.98646736 32.03167218 0.2226202775 + 274 100 -1121.43168 -1121.31506 0.001166195007 21.23863202 20.81076453 0.2037539309 # Surface.xyz config # atoms energy DFT energy energy error force DFT force force error - 275 24 -279.9208871 -279.911828 0.0003774638802 0.296319206 0.002753093533 0.01433131366 - 276 48 -554.2414777 -555.359452 0.02329113138 1.363109763 0.003020630398 0.05738251122 - 277 40 -459.5808396 -459.216162 0.009116939427 3.331498127 5.0461364 0.07877996732 - 278 40 -460.5932468 -461.144076 0.01377073069 0.885446861 0.005582740008 0.03813346389 - 279 24 -279.8214987 -279.635146 0.007764695863 0.9820115882 1.288799837 0.01857542284 - 280 30 -346.5687934 -346.592525 0.000791054458 0.5266151802 0.008446203407 0.03726635334 - 281 30 -346.0051972 -345.744506 0.008689705343 2.2667395 3.124961367 0.06591070418 + 275 24 -279.9208871 -279.911828 0.0003774634676 0.2963192975 0.002753093533 0.01433131958 + 276 48 -554.241479 -555.359452 0.02329110353 1.363109446 0.003020630398 0.0573825018 + 277 40 -459.5808398 -459.216162 0.009116945293 3.33149843 5.0461364 0.07877996461 + 278 40 -460.5932467 -461.144076 0.01377073163 0.8854479197 0.005582740008 0.03813349763 + 279 24 -279.8214986 -279.635146 0.007764693427 0.982012045 1.288799837 0.01857540863 + 280 30 -346.5687933 -346.592525 0.000791056775 0.5266154723 0.008446203407 0.03726637101 + 281 30 -346.0051971 -345.744506 0.008689702509 2.266739618 3.124961367 0.06591070739 # Volume_A15.xyz config # atoms energy DFT energy energy error force DFT force force error - 282 8 -67.00264006 -66.990732 0.001488507429 1.215939804e-14 0 2.243358855e-15 - 283 8 -72.95775649 -72.957807 6.314313802e-06 8.336427488e-14 0 1.123457519e-14 - 284 8 -94.15079086 -94.145745 0.0006307320297 1.643238761e-14 0 2.292400473e-15 - 285 8 -94.55576973 -94.554682 0.0001359665592 8.781810015e-15 0 1.347934763e-15 - 286 8 -79.41651001 -79.438363 0.002731624081 2.791146139e-14 0 4.283068402e-15 - 287 8 -69.63190551 -69.627817 0.0005110639107 2.797159709e-15 0 4.945407509e-16 - 288 8 -82.61402421 -82.604907 0.001139651578 5.50518588e-15 0 8.533393899e-16 - 289 8 14.88715331 14.89048 0.0004158363277 2.277623074e-13 0 3.606918366e-14 - 290 8 -94.356027 -94.367599 0.001446500568 1.370656518e-14 0 1.897531383e-15 - 291 8 -89.24943611 -89.248227 0.0001511386032 1.664774127e-14 0 2.375992921e-15 - 292 8 -87.22359359 -87.211997 0.001449574005 7.983033839e-15 0 1.375635716e-15 - 293 8 -93.64917628 -93.66897 0.002474215442 2.161830962e-15 0 3.67529118e-16 - 294 8 -7.974970933 -7.989166 0.001774383436 5.099416125e-13 0 6.946546112e-14 - 295 8 -84.99735699 -84.982834 0.001815374179 2.170443421e-15 0 3.781697178e-16 - 296 8 -92.51696438 -92.536373 0.002426077641 3.718860295e-14 0 5.973231169e-15 - 297 8 -26.79883513 -26.77612 0.002839390901 2.233715834e-13 0 3.517493235e-14 - 298 8 -77.53738471 -77.544107 0.0008402860664 4.491324709e-15 0 6.054184931e-16 - 299 8 -80.11476756 -80.114217 6.882047834e-05 5.913998758e-15 0 9.669637776e-16 - 300 8 -42.12903277 -42.143041 0.00175102843 2.422750345e-13 0 3.585193613e-14 - 301 8 -91.02990945 -91.040671 0.001345193709 6.975614512e-15 0 1.271552308e-15 - 302 8 -84.50933128 -84.499231 0.001262535287 7.403156156e-14 0 1.406889651e-14 - 303 8 -61.79844785 -61.825173 0.00334064406 6.607450367e-15 0 1.159662644e-15 - 304 8 -91.13057634 -91.156873 0.003287081921 4.951266629e-15 0 8.926959288e-16 - 305 8 -54.64916673 -54.658744 0.001197159343 1.762087937e-13 0 2.65881147e-14 - 306 8 -72.27319254 -72.277255 0.000507807722 1.012753197e-15 0 1.548963504e-16 - 307 8 -74.91471828 -74.923334 0.001076965039 5.031158658e-15 0 8.218252467e-16 - 308 8 -64.81833234 -64.798066 0.002533292377 2.413198886e-14 0 3.886792508e-15 - 309 8 -93.03489737 -93.048342 0.001680578381 1.933770811e-14 0 2.823007783e-15 - 310 8 -64.39098016 -64.38702 0.0004950203573 5.491439235e-15 0 7.035387897e-16 - 311 8 -88.36401111 -88.352871 0.001392513469 2.448818319e-14 0 4.111150078e-15 + 282 8 -67.00264003 -66.990732 0.001488503243 8.978495355e-15 0 1.554167674e-15 + 283 8 -72.95775645 -72.957807 6.318335608e-06 6.173563626e-14 0 9.086337007e-15 + 284 8 -94.15079079 -94.145745 0.0006307242955 1.257001279e-14 0 1.651353601e-15 + 285 8 -94.55576971 -94.554682 0.0001359640227 7.864226848e-15 0 1.351609702e-15 + 286 8 -79.41650989 -79.438363 0.002731638712 2.922311383e-14 0 4.6112564e-15 + 287 8 -69.6319055 -69.627817 0.0005110626381 3.131450246e-15 0 5.512083845e-16 + 288 8 -82.6140242 -82.604907 0.001139650038 1.015341342e-14 0 1.573105072e-15 + 289 8 14.8871533 14.89048 0.0004158371788 2.179622647e-13 0 3.718594804e-14 + 290 8 -94.35602701 -94.367599 0.001446498413 1.681327296e-14 0 2.430951383e-15 + 291 8 -89.2494361 -89.248227 0.0001511372198 1.602695388e-14 0 2.27566808e-15 + 292 8 -87.22359357 -87.211997 0.001449571359 5.891018761e-15 0 1.023486851e-15 + 293 8 -93.64917633 -93.66897 0.002474209194 1.737070481e-15 0 2.726891929e-16 + 294 8 -7.974970896 -7.989166 0.001774387948 5.346466786e-13 0 7.317740119e-14 + 295 8 -84.99735697 -84.982834 0.001815371577 1.628985705e-15 0 2.68014777e-16 + 296 8 -92.51696442 -92.536373 0.002426072159 3.702813287e-14 0 5.965135793e-15 + 297 8 -26.79883523 -26.77612 0.002839403163 2.314654929e-13 0 3.768467838e-14 + 298 8 -77.53738473 -77.544107 0.0008402842141 2.975839122e-15 0 5.1405639e-16 + 299 8 -80.11476757 -80.114217 6.882064461e-05 9.414427891e-15 0 1.325473296e-15 + 300 8 -42.12903262 -42.143041 0.001751047533 2.610061598e-13 0 3.565304919e-14 + 301 8 -91.02990946 -91.040671 0.001345192241 8.368513177e-15 0 1.310872707e-15 + 302 8 -84.50933121 -84.499231 0.001262526145 5.714110441e-14 0 1.066782658e-14 + 303 8 -61.79844789 -61.825173 0.003340638518 6.62953849e-15 0 1.015391475e-15 + 304 8 -91.13057644 -91.156873 0.003287069749 4.719369293e-15 0 6.76336609e-16 + 305 8 -54.64916677 -54.658744 0.001197153514 1.464956394e-13 0 2.113576767e-14 + 306 8 -72.27319255 -72.277255 0.0005078062019 8.658199332e-16 0 1.410908427e-16 + 307 8 -74.9147183 -74.923334 0.001076962465 4.434219242e-15 0 6.615078855e-16 + 308 8 -64.81833247 -64.798066 0.002533308735 3.748412002e-14 0 5.576268614e-15 + 309 8 -93.03489726 -93.048342 0.001680592822 1.857310674e-14 0 2.604235054e-15 + 310 8 -64.39098013 -64.38702 0.0004950167019 5.001001166e-15 0 5.722057666e-16 + 311 8 -88.36401125 -88.352871 0.001392531574 1.47982807e-14 0 2.645507511e-15 # Volume_BCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 312 2 -16.76594324 -16.763625 0.001159120926 6.976263305e-16 0 2.428612866e-16 - 313 2 16.313727 16.314145 0.0002090019872 8.554299543e-13 0 3.258747439e-13 - 314 2 -21.21034404 -21.209071 0.0006365184639 6.640073969e-15 0 2.236638531e-15 - 315 2 -15.78459679 -15.780524 0.002036394156 5.203101774e-14 0 1.833927975e-14 - 316 2 -18.99841037 -19.002205 0.001897313323 1.54524867e-14 0 5.273488075e-15 - 317 2 -22.62451928 -22.620568 0.001975641435 2.616505909e-15 0 8.627358087e-16 - 318 2 4.098164524 4.096885 0.0006397621932 1.343238339e-13 0 4.308474873e-14 - 319 2 56.26275599 56.26276 2.005140033e-06 4.519068948e-12 0 1.619606237e-12 - 320 2 -22.58944013 -22.585113 0.002163564374 5.342497709e-16 0 1.665334537e-16 - 321 2 -21.79724015 -21.795501 0.0008695727187 1.356336346e-15 0 5.088522196e-16 - 322 2 33.11015633 33.110078 3.916319966e-05 9.447550921e-13 0 3.146094496e-13 - 323 2 -20.88315873 -20.885998 0.001419633105 7.79136136e-16 0 2.683038976e-16 - 324 2 -23.59568896 -23.601336 0.002823519876 1.786193989e-15 0 4.786425072e-16 - 325 2 -23.20858072 -23.207313 0.0006338593044 1.587616402e-15 0 5.168500994e-16 - 326 2 -19.89310508 -19.898089 0.002491959911 5.484204741e-15 0 2.212350673e-15 - 327 2 -23.40543383 -23.405474 2.008348612e-05 1.53358588e-15 0 5.31475905e-16 - 328 2 -4.78389031 -4.781324 0.001283154883 1.032154003e-13 0 2.824014171e-14 - 329 2 -18.86311291 -18.864936 0.0009115426575 7.879846534e-16 0 3.053113318e-16 - 330 2 -17.81642586 -17.813086 0.001669928234 3.605555037e-16 0 9.945747929e-17 - 331 2 -11.19369732 -11.197201 0.001751838472 4.930421981e-14 0 1.82568081e-14 - 332 2 -23.68308621 -23.696705 0.00680939721 1.854348399e-15 0 6.493648212e-16 + 312 2 -16.76594323 -16.763625 0.0011591154 3.058627912e-16 0 7.979727989e-17 + 313 2 16.31372699 16.314145 0.0002090027274 8.186542193e-13 0 2.624717573e-13 + 314 2 -21.21034402 -21.209071 0.000636508568 6.029606478e-15 0 1.688464572e-15 + 315 2 -15.7845968 -15.780524 0.002036397536 5.051396178e-14 0 1.863971217e-14 + 316 2 -18.99841038 -19.002205 0.001897311189 3.70201696e-14 0 1.247006253e-14 + 317 2 -22.6245193 -22.620568 0.001975650815 3.866866338e-15 0 1.424786215e-15 + 318 2 4.098164527 4.096885 0.0006397634862 6.334293648e-14 0 2.151519703e-14 + 319 2 56.26275599 56.26276 2.005221472e-06 2.247995559e-12 0 7.580021273e-13 + 320 2 -22.58944012 -22.585113 0.002163562406 1.113168148e-15 0 3.747002708e-16 + 321 2 -21.79724015 -21.795501 0.0008695760695 1.09344287e-15 0 3.700743415e-16 + 322 2 33.11015633 33.110078 3.916354612e-05 4.904232742e-13 0 1.492139745e-13 + 323 2 -20.88315873 -20.885998 0.001419634185 1.859416424e-15 0 7.401486831e-16 + 324 2 -23.59568898 -23.601336 0.002823509954 1.486164289e-15 0 4.916167932e-16 + 325 2 -23.20858071 -23.207313 0.0006338528204 8.900302643e-16 0 3.147520853e-16 + 326 2 -19.89310507 -19.898089 0.002491965758 8.784897284e-16 0 3.064678141e-16 + 327 2 -23.40543384 -23.405474 2.007854096e-05 9.04864091e-16 0 2.55004351e-16 + 328 2 -4.783890314 -4.781324 0.00128315718 1.026901322e-13 0 2.670433319e-14 + 329 2 -18.86311291 -18.864936 0.0009115426716 2.305551267e-16 0 7.864079758e-17 + 330 2 -17.81642588 -17.813086 0.001669937839 1.716587549e-16 0 6.245004514e-17 + 331 2 -11.19369732 -11.197201 0.001751842379 6.247077482e-14 0 2.245483891e-14 + 332 2 -23.6830862 -23.696705 0.006809399945 1.843658888e-15 0 7.087971703e-16 # Volume_FCC.xyz config # atoms energy DFT energy energy error force DFT force force error - 333 4 -19.07363593 -19.075994 0.0005895165228 4.539228243e-14 0 9.571047658e-15 - 334 4 -34.87911159 -34.873619 0.001373146366 4.198460887e-16 0 9.425330886e-17 - 335 4 -43.95312211 -43.950003 0.0007797776247 2.024630393e-15 0 4.763261544e-16 - 336 4 -40.99484531 -40.991909 0.0007340787492 7.390350347e-15 0 1.496325488e-15 - 337 4 -43.44688588 -43.453929 0.001760780713 4.008514517e-15 0 1.003087756e-15 - 338 4 -42.69057262 -42.686077 0.00112390473 2.201304978e-15 0 5.507566336e-16 - 339 4 -33.2256766 -33.224653 0.0002559009775 2.053725049e-16 0 5.088522196e-17 - 340 4 -26.86518979 -26.862709 0.0006201985978 3.140235603e-14 0 7.073764388e-15 - 341 4 -25.52095379 -25.519883 0.000267698747 6.385007894e-16 0 1.350193105e-16 - 342 4 3.462101351 3.463071 0.0002424122902 9.859120235e-14 0 2.313607928e-14 - 343 4 -31.59322682 -31.59595 0.0006807955537 2.683163594e-16 0 6.85215773e-17 - 344 4 -45.10086835 -45.100466 0.0001005869681 1.851345213e-15 0 4.233676619e-16 - 345 4 -46.05341345 -46.052258 0.0002888617397 5.706396539e-16 0 1.230208065e-16 - 346 4 -29.99832747 -30.001189 0.000715381888 4.217055326e-16 0 9.772275581e-17 - 347 4 -22.85257323 -22.8504 0.0005433065144 5.289057803e-16 0 1.249000903e-16 - 348 4 -9.165925355 -9.164691 0.0003085886251 6.994099953e-14 0 1.740903428e-14 - 349 4 -24.14844551 -24.150343 0.0004743734227 3.331030455e-16 0 7.459310947e-17 - 350 4 -46.43546878 -46.426795 0.002168446119 3.110946892e-15 0 8.45388574e-16 - 351 4 -28.4512672 -28.451145 3.054899355e-05 7.027034849e-15 0 2.024133176e-15 - 352 4 40.34134283 40.341566 5.579222461e-05 4.132267104e-13 0 1.032726433e-13 - 353 4 19.61887601 19.617912 0.0002410019119 1.957059783e-13 0 4.973561211e-14 - 354 4 -26.95747285 -26.954384 0.0007722115981 4.151755412e-16 0 1.006139616e-16 - 355 4 -46.33491981 -46.323696 0.002805952031 2.472781231e-15 0 6.375108774e-16 - 356 4 -45.83316789 -45.828947 0.001055221357 1.149213664e-14 0 3.283108739e-15 - 357 4 -38.16058672 -38.16029 7.417901943e-05 5.394515869e-16 0 1.214306433e-16 - 358 4 -32.91257361 -32.919741 0.001791847013 3.667266479e-14 0 9.583190722e-15 - 359 4 -41.2675262 -41.272675 0.001287200608 1.447869656e-14 0 4.164533482e-15 - 360 4 -39.74460491 -39.753322 0.002179272067 5.980937198e-16 0 1.292283933e-16 - 361 4 -37.55548161 -37.547435 0.002011651484 1.56813803e-14 0 3.793478841e-15 - 362 4 -36.53186907 -36.52595 0.00147976637 2.125160163e-16 0 4.741577501e-17 - 363 4 -45.01550152 -45.016087 0.0001463706371 1.97327102e-15 0 4.891920202e-16 + 333 4 -19.07363592 -19.075994 0.0005895202867 4.838977351e-14 0 1.162785146e-14 + 334 4 -34.87911157 -34.873619 0.001373142448 2.834773835e-16 0 5.955883934e-17 + 335 4 -43.95312208 -43.950003 0.0007797711561 2.246784353e-15 0 4.928060275e-16 + 336 4 -40.99484531 -40.991909 0.0007340763059 8.408019466e-15 0 2.017013582e-15 + 337 4 -43.44688587 -43.453929 0.001760782795 1.105978561e-14 0 2.960654589e-15 + 338 4 -42.69057259 -42.686077 0.001123896575 2.15077979e-15 0 5.053466326e-16 + 339 4 -33.22567657 -33.224653 0.0002558935333 6.71927174e-16 0 1.601728009e-16 + 340 4 -26.86518979 -26.862709 0.0006201969912 3.31529179e-14 0 7.652202346e-15 + 341 4 -25.52095377 -25.519883 0.0002676922193 3.655453829e-16 0 7.199102425e-17 + 342 4 3.462101367 3.463071 0.0002424081278 1.816025861e-13 0 4.023864575e-14 + 343 4 -31.5932268 -31.59595 0.0006807997919 3.628185658e-16 0 8.557969148e-17 + 344 4 -45.10086835 -45.100466 0.0001005873411 2.465692424e-15 0 5.323999453e-16 + 345 4 -46.05341345 -46.052258 0.0002888629271 8.511696107e-16 0 1.9963776e-16 + 346 4 -29.99832749 -30.001189 0.0007153784531 3.847020655e-16 0 1.014813233e-16 + 347 4 -22.85257327 -22.8504 0.0005433170403 7.603433695e-16 0 2.026735261e-16 + 348 4 -9.165925377 -9.164691 0.0003085942037 6.355991568e-14 0 1.496321874e-14 + 349 4 -24.14844545 -24.150343 0.0004743875843 4.762376771e-16 0 9.887923813e-17 + 350 4 -46.43546878 -46.426795 0.002168445654 2.389854689e-15 0 6.508104241e-16 + 351 4 -28.45126723 -28.451145 3.055783253e-05 7.811231556e-15 0 2.246466901e-15 + 352 4 40.34134283 40.341566 5.579164045e-05 4.392900751e-13 0 1.047052708e-13 + 353 4 19.618876 19.617912 0.0002409995917 2.653013854e-13 0 4.82657932e-14 + 354 4 -26.95747287 -26.954384 0.0007722170381 5.063966549e-16 0 1.225871256e-16 + 355 4 -46.33491981 -46.323696 0.002805953551 3.211950954e-15 0 8.731441496e-16 + 356 4 -45.83316791 -45.828947 0.001055227438 1.228572267e-14 0 3.512236798e-15 + 357 4 -38.16058675 -38.16029 7.418651586e-05 1.457184241e-15 0 3.625572065e-16 + 358 4 -32.91257363 -32.919741 0.001791843199 5.73065335e-14 0 1.529158744e-14 + 359 4 -41.2675262 -41.272675 0.001287199354 7.138843467e-15 0 2.027950471e-15 + 360 4 -39.74460494 -39.753322 0.002179265661 7.861049173e-16 0 1.651275908e-16 + 361 4 -37.55548161 -37.547435 0.002011652753 1.155947671e-14 0 2.497062164e-15 + 362 4 -36.53186908 -36.52595 0.001479769423 3.660718685e-16 0 9.51206706e-17 + 363 4 -45.01550153 -45.016087 0.0001463673621 1.766214736e-15 0 4.760370339e-16 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod index 78f600d5cb..b375be15d6 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod +++ b/examples/PACKAGES/pod/Ta_Quadratic/Ta_training_errors.pod @@ -7,7 +7,7 @@ Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108 Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 +GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 similarity index 97% rename from examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1 rename to examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 index 6e5e4cd78b..751bb0ffd8 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.1 +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential @@ -46,6 +45,7 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 +fitting regularization parameter: 1e-10 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- @@ -99,7 +99,7 @@ Displaced_BCC.xyz 9 486 0.004724 0.005103 0.108 Displaced_FCC.xyz 9 432 0.001704 0.001900 0.077531 0.097471 Elastic_BCC.xyz 100 200 0.000444 0.000446 0.000001 0.000002 Elastic_FCC.xyz 100 400 0.000273 0.000327 0.000110 0.000163 -GSF_110.xyz 22 528 0.001852 0.002260 0.027302 0.044765 +GSF_110.xyz 22 528 0.001852 0.002260 0.027303 0.044765 GSF_112.xyz 22 660 0.001839 0.002404 0.051415 0.080350 Liquid.xyz 3 300 0.000674 0.000758 0.217921 0.276109 Surface.xyz 7 236 0.009115 0.011661 0.047949 0.105123 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 similarity index 98% rename from examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4 rename to examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 index ddc559c6c0..6de2055d56 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.fitpod.g++.4 +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.fitpod.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate fitpod for POD potential @@ -46,6 +45,7 @@ energy/force calculation for test data set: 0 fitting weight for energy: 100 fitting weight for force: 1 fitting weight for stress: 0 +fitting regularization parameter: 1e-10 **************** End of Data File **************** **************** Begin of Training Data Set **************** --------------------------------------------------------------- diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 similarity index 70% rename from examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1 rename to examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 index 1635479223..08b43e2262 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.1 +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.1 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate POD Ta potential @@ -99,31 +98,31 @@ Neighbor list info ... 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 -11.84932 0 -11.810845 12965.331 - 10 296.47479 -11.848868 0 -11.810845 12992.863 - 20 286.0912 -11.847536 0 -11.810845 13077.505 - 30 269.42142 -11.845399 0 -11.810845 13223.909 - 40 247.39188 -11.842573 0 -11.810845 13436.937 - 50 221.23616 -11.839219 0 -11.810845 13718.879 - 60 192.42749 -11.835524 0 -11.810845 14066.912 - 70 162.5922 -11.831697 0 -11.810845 14471.57 - 80 133.40727 -11.827954 0 -11.810845 14916.653 - 90 106.48844 -11.824502 0 -11.810844 15380.602 - 100 83.277725 -11.821525 0 -11.810844 15838.941 -Loop time of 2.21094 on 1 procs for 100 steps with 128 atoms + 0 300 -11.847697 0 -11.809222 13502.169 + 10 296.47494 -11.847245 0 -11.809222 13529.584 + 20 286.0918 -11.845913 0 -11.809222 13613.884 + 30 269.42275 -11.843776 0 -11.809222 13759.746 + 40 247.39423 -11.84095 0 -11.809222 13972.073 + 50 221.23976 -11.837596 0 -11.809222 14253.202 + 60 192.43252 -11.833901 0 -11.809222 14600.367 + 70 162.59874 -11.830075 0 -11.809221 15004.156 + 80 133.41531 -11.826332 0 -11.809221 15448.418 + 90 106.49785 -11.82288 0 -11.809221 15911.638 + 100 83.288219 -11.819903 0 -11.809221 16369.373 +Loop time of 1.51781 on 1 procs for 100 steps with 128 atoms -Performance: 1.954 ns/day, 12.283 hours/ns, 45.230 timesteps/s, 5.789 katom-step/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 2.846 ns/day, 8.432 hours/ns, 65.884 timesteps/s, 8.433 katom-step/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 2.21 | 2.21 | 2.21 | 0.0 | 99.96 +Pair | 1.5172 | 1.5172 | 1.5172 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.00036776 | 0.00036776 | 0.00036776 | 0.0 | 0.02 -Output | 0.00019486 | 0.00019486 | 0.00019486 | 0.0 | 0.01 -Modify | 0.00016419 | 0.00016419 | 0.00016419 | 0.0 | 0.01 -Other | | 0.0002416 | | | 0.01 +Comm | 0.0002542 | 0.0002542 | 0.0002542 | 0.0 | 0.02 +Output | 0.00013308 | 0.00013308 | 0.00013308 | 0.0 | 0.01 +Modify | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 +Other | | 0.0001446 | | | 0.01 Nlocal: 128 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -140,4 +139,4 @@ Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:02 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4 b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 similarity index 70% rename from examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4 rename to examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 index 0a9472c23e..d94755ed0e 100644 --- a/examples/PACKAGES/pod/Ta_Quadratic/log.1Dec22.pod.g++.4 +++ b/examples/PACKAGES/pod/Ta_Quadratic/log.4Jan23.pod.g++.4 @@ -1,5 +1,4 @@ -LAMMPS (3 Nov 2022) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) +LAMMPS (22 Dec 2022) using 1 OpenMP thread(s) per MPI task # Demonstrate POD Ta potential @@ -99,31 +98,31 @@ Neighbor list info ... 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 -11.84932 0 -11.810845 12965.331 - 10 296.47479 -11.848868 0 -11.810845 12992.863 - 20 286.0912 -11.847536 0 -11.810845 13077.505 - 30 269.42142 -11.845399 0 -11.810845 13223.909 - 40 247.39188 -11.842573 0 -11.810845 13436.937 - 50 221.23616 -11.839219 0 -11.810845 13718.879 - 60 192.42749 -11.835524 0 -11.810845 14066.912 - 70 162.5922 -11.831697 0 -11.810845 14471.57 - 80 133.40727 -11.827954 0 -11.810845 14916.653 - 90 106.48844 -11.824502 0 -11.810844 15380.602 - 100 83.277725 -11.821525 0 -11.810844 15838.941 -Loop time of 0.680827 on 4 procs for 100 steps with 128 atoms + 0 300 -11.847697 0 -11.809222 13502.169 + 10 296.47494 -11.847245 0 -11.809222 13529.584 + 20 286.0918 -11.845913 0 -11.809222 13613.884 + 30 269.42275 -11.843776 0 -11.809222 13759.746 + 40 247.39423 -11.84095 0 -11.809222 13972.073 + 50 221.23976 -11.837596 0 -11.809222 14253.202 + 60 192.43252 -11.833901 0 -11.809222 14600.367 + 70 162.59874 -11.830075 0 -11.809221 15004.156 + 80 133.41531 -11.826332 0 -11.809221 15448.418 + 90 106.49785 -11.82288 0 -11.809221 15911.638 + 100 83.288219 -11.819903 0 -11.809221 16369.373 +Loop time of 0.427448 on 4 procs for 100 steps with 128 atoms -Performance: 6.345 ns/day, 3.782 hours/ns, 146.880 timesteps/s, 18.801 katom-step/s -99.3% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 10.106 ns/day, 2.375 hours/ns, 233.947 timesteps/s, 29.945 katom-step/s +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 0.66292 | 0.66527 | 0.66845 | 0.3 | 97.72 +Pair | 0.40622 | 0.40946 | 0.419 | 0.9 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.011041 | 0.014313 | 0.01666 | 1.9 | 2.10 -Output | 0.00023806 | 0.00027584 | 0.00038453 | 0.0 | 0.04 -Modify | 0.00015182 | 0.00015927 | 0.00016433 | 0.0 | 0.02 -Other | | 0.0008078 | | | 0.12 +Comm | 0.0071192 | 0.016995 | 0.020439 | 4.4 | 3.98 +Output | 0.00012904 | 0.0002071 | 0.00043132 | 0.0 | 0.05 +Modify | 3.905e-05 | 4.8089e-05 | 5.5714e-05 | 0.0 | 0.01 +Other | | 0.0007341 | | | 0.17 Nlocal: 32 ave 32 max 32 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/potentials/Ta_coeff.pod b/potentials/Ta_coeff.pod index c8943bb889..5222e9e600 100644 --- a/potentials/Ta_coeff.pod +++ b/potentials/Ta_coeff.pod @@ -1,11 +1,11 @@ POD_coefficients: 32 -4.44242 4.10219 --2.36987 --3.92184 -0.83796 +2.36987 +3.92184 +-0.83796 -0.79457 -0.26230 +-0.26230 -21.24294 -15.38460 -38.44056 diff --git a/src/ML-POD/mlpod.cpp b/src/ML-POD/mlpod.cpp index ef729e3ce6..b556abbb00 100644 --- a/src/ML-POD/mlpod.cpp +++ b/src/ML-POD/mlpod.cpp @@ -242,6 +242,15 @@ void MLPOD::podeigenvaluedecomposition(double *Phi, double *Lambda, double *bess Phi[i + ns*m] = Phi[i + ns*m]/sqrt(area); } + // enforce consistent signs for the eigenvectors + + for (int m=0; mdestroy(xij); memory->destroy(S); memory->destroy(A);