add unit tests for bond style fene/nm/split and pair style nm/cut/split
This commit is contained in:
Axel Kohlmeyer
90
unittest/force-styles/tests/bond-fene_nm_split.yaml
Normal file
90
unittest/force-styles/tests/bond-fene_nm_split.yaml
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@ -0,0 +1,90 @@
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---
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lammps_version: 29 Sep 2021
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date_generated: Sat Oct 9 10:50:06 2021
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epsilon: 2.5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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bond fene/nm/split
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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bond_style: fene/nm/split
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bond_coeff: ! |
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1 250 3 0.022 1.5 12 6
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2 300 2.2 0.005 1.1 12 6
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3 350 2.6 0.022 1.3 12 6
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4 650 2.4 0.015 1.2 12 6
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5 450 2 0.018 1 12 6
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equilibrium: 5 1.455 1.067 1.261 1.164 0.97
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extract: ! |
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kappa 1
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r0 1
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natoms: 29
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init_energy: 7104.397243467098
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init_stress: ! |-
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-4.9974418418800024e+03 -4.7362215926437166e+03 -6.8040884945036196e+03 -2.4269885820704613e+02 -6.6893685373439507e+02 -4.4330499138079961e+02
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init_forces: ! |2
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1 1.5242572570076550e+02 -3.0525053876113145e+02 -6.3459419332107848e+02
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2 -3.5351582997441767e+02 -2.9091624009722693e+02 4.1607805832781457e+02
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3 1.0551607801362286e+02 2.2402000096101051e+02 1.4606149128857666e+02
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4 3.5537143603745920e+02 -9.9624710911830235e+01 2.5214515191437891e+02
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5 7.9720020262024519e+01 1.2250810321475352e+02 -4.0706067052901318e+02
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6 1.0186311271601760e+02 -1.8392795492209765e+02 -5.1595948083014969e+02
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7 -4.0003839507681207e+01 2.0519187988030288e+02 1.0237011026132983e+03
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8 1.2652853558937529e+02 2.3391491599506555e+01 1.4926743758333714e+02
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9 -1.2784757582569983e+02 -1.3769968301295265e+02 -5.6576982718291401e+02
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10 5.3144960748116084e+01 2.0682679138164241e+02 -1.1012793207246887e+02
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11 9.0056609319223625e+01 2.2307819276380619e+02 3.6602637579091163e+02
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12 -7.9800015530847332e+01 -2.2710835283762215e+01 -5.6425367454079357e+01
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13 -4.2195638858443721e+02 1.6692158914072550e+02 7.9307000869796305e+00
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14 1.6125652862480774e+02 -3.2813565435091725e+01 4.1819012160688266e+02
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15 1.1077548293829215e+01 -4.2565065927375559e+02 -1.5168682257391754e+02
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16 -5.8443350578374441e+02 5.8509422994783404e+02 6.4542809784238375e+02
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17 3.7059659990158599e+02 -2.5843809119173306e+02 -9.8320424309094221e+02
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18 8.9162133160362682e+00 1.6559512812375303e+02 -7.0014828720366359e+02
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19 3.6804839919062726e+02 2.3545741358549475e+02 4.4587981261276491e+02
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20 -3.7696461250666351e+02 -4.0105254170924775e+02 2.5426847459089871e+02
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21 1.7529818724183764e+02 2.2134984464757522e+02 -6.6584003343343818e+02
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22 3.2454557943011594e+02 7.8650549725485959e+01 5.0917584641470006e+02
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23 -4.9984376667195357e+02 -3.0000039437306117e+02 1.5666418701873806e+02
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24 -1.5679966448237067e+02 5.9194082528952595e+02 -3.5592683379698622e+02
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25 4.6479377692364187e+02 -7.4825062946196752e+01 3.9074340414463541e+02
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26 -3.0799411244127117e+02 -5.1711576234332927e+02 -3.4816570347649176e+01
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27 -7.4213041894870088e+01 6.5765245538762429e+02 -2.2071801231375173e+02
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28 4.6718290842881504e+02 -2.0077389283014068e+02 3.1610048906698665e+02
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29 -3.9296986653394498e+02 -4.5687856255748363e+02 -9.5382476753234926e+01
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run_energy: 7049.064892732971
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run_stress: ! |-
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-4.9544537294084921e+03 -4.6990786802394741e+03 -6.7358259485597500e+03 -2.3243615417430098e+02 -6.6040549019029072e+02 -4.4409899824020960e+02
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run_forces: ! |2
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1 1.4925983031685172e+02 -3.0497083968530137e+02 -6.2785004353354520e+02
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2 -3.5056364126429798e+02 -2.8969952351591542e+02 4.1047769257414330e+02
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3 1.0821908241736585e+02 2.2086830389174429e+02 1.4249364552465997e+02
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4 3.5360670692578447e+02 -9.8402290565275962e+01 2.5161858483443120e+02
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5 7.9391882565501177e+01 1.2222910651682955e+02 -4.0476666850000527e+02
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6 1.0150591719305311e+02 -1.8307416869088564e+02 -5.1022087559371505e+02
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7 -3.9689138516522647e+01 2.0474960285508303e+02 1.0194778505307928e+03
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8 1.2493343882487973e+02 2.2706828498309378e+01 1.4336244583489145e+02
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9 -1.2680330531345831e+02 -1.3607570936546315e+02 -5.6105848198213926e+02
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10 5.2822737790855207e+01 2.0635124724894325e+02 -1.0738768061696499e+02
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11 8.9826435936581646e+01 2.2259034820489015e+02 3.6462605823748959e+02
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12 -8.1326918679988140e+01 -2.4222619001654095e+01 -5.4504843508870621e+01
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13 -4.2028875171520781e+02 1.6533816435088903e+02 7.7424105001913865e+00
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14 1.6053129423887424e+02 -3.2120333893490177e+01 4.1639322333190864e+02
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15 1.1795904046077080e+01 -4.2279121689089789e+02 -1.5159249405276367e+02
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16 -5.8035825809879213e+02 5.8260240315276610e+02 6.3789796223981784e+02
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17 3.6713678333244280e+02 -2.5607930311057106e+02 -9.7670878582032196e+02
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18 1.1063735175507777e+01 1.6539459792001850e+02 -6.9050118655584185e+02
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19 3.6444586513570022e+02 2.3398803396332579e+02 4.3946894487558853e+02
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20 -3.7550960031120798e+02 -3.9938263188334429e+02 2.5103224168025329e+02
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21 1.7289462884071349e+02 2.1683312673920801e+02 -6.5625089286618493e+02
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22 3.2226376138781012e+02 7.8912157385653657e+01 5.0261255249179834e+02
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23 -4.9515839022852361e+02 -2.9574528412486166e+02 1.5363834037438656e+02
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24 -1.5408887270703531e+02 5.8248994349035354e+02 -3.4958188610540782e+02
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25 4.5869711458319694e+02 -7.2091153209746707e+01 3.8544824374384172e+02
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26 -3.0460824187616163e+02 -5.1039879028060682e+02 -3.5866357638433868e+01
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27 -7.3886411311745988e+01 6.4943526546066164e+02 -2.1665503195231349e+02
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28 4.6272718835628712e+02 -1.9779274984554888e+02 3.1223775307584066e+02
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29 -3.8884077704454114e+02 -4.5164251561511276e+02 -9.5582721123527151e+01
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...
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104
unittest/force-styles/tests/mol-pair-nm_cut_split.yaml
Normal file
104
unittest/force-styles/tests/mol-pair-nm_cut_split.yaml
Normal file
@ -0,0 +1,104 @@
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---
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lammps_version: 29 Sep 2021
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date_generated: Sat Oct 9 11:03:54 2021
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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pair nm/cut/split
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: nm/cut/split 8.0
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pair_coeff: ! |
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1 1 0.02 2.5 12.0 6.0
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1 2 0.01 1.75 9.0 6.0
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1 3 0.02 2.85 12.0 6.0 8.0
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1 4 0.0173205 2.8 12.0 6.0
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1 5 0.0173205 2.8 9.0 6.0 7.0
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2 2 0.005 1 10.0 8.0
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2 3 0.01 2.1 12.0 6.0
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2 4 0.005 0.5 12.0 6.0
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2 5 0.00866025 2.05 12.0 6.0
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3 3 0.02 3.2 12.0 6.0
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3 4 0.0173205 3.15 12.0 6.0
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3 5 0.0173205 3.15 12.0 6.0
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4 4 0.015 3.1 12.0 6.0
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4 5 0.015 3.1 12.0 6.0
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5 5 0.015 3.1 12.0 6.0
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extract: ! |
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e0 2
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r0 2
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nn 2
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mm 2
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natoms: 29
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init_vdwl: 39.68125781175099
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init_coul: 0
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init_stress: ! |2-
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1.7809916651725811e+02 1.1104302135791248e+02 1.9305826499896273e+02 7.7292929739115309e+01 5.7368543693575859e+01 -8.8194275299675660e+00
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init_forces: ! |2
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1 -3.9314000409716314e+01 -3.2355823852291948e+01 4.6268319998899742e+01
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2 3.9312055883575489e+01 3.2350311908851104e+01 -4.6269491919818385e+01
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3 7.4437905452719655e-01 9.5624284181099833e-02 -4.3795987796292385e-01
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4 -5.7485633230062216e-01 1.6146511208060726e-01 -4.0785551615920118e-01
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5 -1.6512781873754992e-01 -2.5392542718429723e-01 8.4571746501621803e-01
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6 2.9975294404432518e-03 -2.2166545624280692e-03 -2.1367533687591890e-04
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7 9.7681899922498787e-04 4.4716351747860162e-04 4.9354121800304542e-03
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8 -1.9676224700924607e+01 -2.1193771515817161e+01 -8.7081901150531834e+01
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9 1.9677324629694770e+01 2.1192619795334007e+01 8.7076054788266745e+01
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10 1.6935689328442996e-01 4.2587953615631680e-01 6.9317370117433452e-01
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11 -1.6961627260362433e-01 -4.1992778750378118e-01 -6.9102942421862990e-01
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12 -3.4527372332759892e-01 -4.4557821053468522e-01 4.3741463942427866e-01
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13 6.0847461884614384e-01 -2.4087582512536937e-01 -1.1429443490171897e-02
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14 -2.5135966919090408e-01 5.0693343437559137e-02 -6.4882033213846202e-01
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15 -1.7492135130621190e-02 6.3261129633870539e-01 2.2568696677395544e-01
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16 -2.5273114031583378e-03 2.9347153742216125e-03 1.8367279532136979e-03
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17 1.0965609650289384e-03 -2.9333827665974067e-04 -4.5396525376692276e-03
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18 -5.1781187584369232e-05 -9.5955488498643634e-05 2.4273727593493375e-05
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19 6.4424448455414191e-04 4.9434460254729924e-04 2.8652739882680867e-04
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20 -6.7887957840977349e-04 -6.0612946821197620e-04 -9.5069077661971357e-05
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21 -1.7771101916350965e+01 -2.0266633257241381e+01 5.6070531525240241e+01
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22 -2.6828196427086482e+01 -6.5013719610173117e+00 -4.2091321161763823e+01
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23 4.4599242317851647e+01 2.6768079222089963e+01 -1.3979148411868390e+01
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24 9.0731337276238602e+00 -5.2584048025594193e+01 2.7844998894928302e+01
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25 -3.6857511179337159e+01 5.9339663466847519e+00 -3.0985670760400851e+01
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26 2.7784301129627682e+01 4.6650009976910020e+01 3.1405189423721325e+00
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27 1.2878799997680126e+01 -5.6365384292184203e+01 2.2564079535768318e+01
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28 -4.4799160574539840e+01 1.9253173801592009e+01 -3.0311698334899038e+01
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29 3.1920395724814831e+01 3.7112241385139740e+01 7.7475953310800270e+00
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run_vdwl: 39.68090284982813
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run_coul: 0
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run_stress: ! |2-
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1.7904847452026354e+02 1.1138298909831008e+02 1.9177217740237450e+02 7.7401560029133080e+01 5.8141232937100277e+01 -8.7628588707845214e+00
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run_forces: ! |2
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1 -3.8897644834358530e+01 -3.2078504269011979e+01 4.5616044716567174e+01
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2 3.8895701864260928e+01 3.2072998172385951e+01 -4.5617217433486388e+01
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3 7.4071629020441987e-01 9.6813775621074891e-02 -4.3697005957192381e-01
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4 -5.7168316597970048e-01 1.5985421317933102e-01 -4.0664785762383021e-01
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5 -1.6464195938107570e-01 -2.5350738539335943e-01 8.4352225150323557e-01
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6 2.9939217933030583e-03 -2.2214698075865777e-03 -2.3127739733439973e-04
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7 9.7566553924719563e-04 4.5142437726055669e-04 4.9447588182986281e-03
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8 -1.9382086574017901e+01 -2.0776693836846579e+01 -8.5677725995993356e+01
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9 1.9383198427621522e+01 2.0775541188443171e+01 8.5671885477081517e+01
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10 1.6704025454408769e-01 4.2015941195125178e-01 6.8359074744776149e-01
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11 -1.6730704540499305e-01 -4.1420502029756090e-01 -6.8145071198422202e-01
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12 -3.4387043660453503e-01 -4.4776857680200716e-01 4.2866530911966466e-01
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13 6.0587126460964691e-01 -2.3860265410629808e-01 -1.1248336189165530e-02
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14 -2.4879629550440113e-01 4.9261413979764371e-02 -6.4204172040994922e-01
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15 -1.8854897854080933e-02 6.3395920078117685e-01 2.2747683054015569e-01
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16 -2.5235138949470928e-03 2.9320183996807575e-03 1.8403734642098817e-03
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17 1.0947555811520462e-03 -2.9312618438306811e-04 -4.5385501411141140e-03
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18 -5.3048231455820138e-05 -9.7151063780818834e-05 2.4843752199926104e-05
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19 6.3564904215428599e-04 4.8765646449263603e-04 2.8399008100396208e-04
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20 -6.6909385419305109e-04 -5.9830549265857359e-04 -9.2963229720423372e-05
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21 -1.7911431228755955e+01 -2.0223922936455754e+01 5.6099852445141707e+01
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22 -2.6930668336772136e+01 -6.5737841009512064e+00 -4.2110517743117647e+01
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23 4.4842043523052276e+01 2.6797781094025879e+01 -1.3989272753198021e+01
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24 9.5726630407045388e+00 -5.3267309312522983e+01 2.8451784049243539e+01
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25 -3.7722233699570168e+01 5.9931042761511479e+00 -3.1723790341742095e+01
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26 2.8149494353072257e+01 4.7274133431011755e+01 3.2718534016331020e+00
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27 1.3025430772325652e+01 -5.6434742995546316e+01 2.2522352856418003e+01
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28 -4.4933173873252144e+01 1.9289121682861307e+01 -3.0342495179884835e+01
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29 3.1907778221085039e+01 3.7145652180849204e+01 7.8201188731580045e+00
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...
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