100 lines
5.9 KiB
YAML
100 lines
5.9 KiB
YAML
---
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lammps_version: 21 Nov 2023
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date_generated: Thu Jan 18 11:01:50 2024
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epsilon: 1e-13
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skip_tests: intel
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prerequisites: ! |
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atom full
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pair lepton
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pre_commands: ! |
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variable write_data_pair index ij
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post_commands: ! |
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pair_modify shift yes
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input_file: in.fourmol
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pair_style: lepton 8.0
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pair_coeff: ! |
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* * "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.015;sig=3.1"
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1 1 '4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.02;sig=2.5'
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1 2 "4.0*eps*((sig/r)^12 - (sig/r)^6);eps=0.01;sig=1.75"
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1 3 '4.0*eps*((sig/r)^12-(sig/r)^6); eps=0.02;sig=2.85'
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1 4*5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205; sig=2.8"
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2 2 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=1.0"
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2 3 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.01;sig=2.1"
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2 4 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.005;sig=0.5"
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2 5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.00866025;sig=2.05"
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3 3 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.02;sig=3.2"
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3 4 "-eps*r;eps=0.0173205;sig=3.15"
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3 5 "4.0*eps*((sig/r)^12-(sig/r)^6);eps=0.0173205;sig=3.15"
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4 4 "10.0"
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extract: ! ""
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natoms: 29
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init_vdwl: 746.1575578155301
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init_coul: 0
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init_stress: ! |2-
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2.1723526811665593e+03 2.1959162890293533e+03 4.6328064825512138e+03 -7.5509180369489252e+02 9.4506578600439983e+00 6.7585028859193505e+02
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init_forces: ! |2
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1 -2.3359983837422618e+01 2.6996030011590727e+02 3.3274783233743295e+02
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2 1.5828554630414899e+02 1.3025008843535872e+02 -1.8629682358935722e+02
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3 -1.3528903738169066e+02 -3.8704313358319990e+02 -1.4568978437133106e+02
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4 -7.8711096705893366e+00 2.1350518625373538e+00 -5.5954532185548134e+00
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5 -2.5176757268228540e+00 -4.0521510681020239e+00 1.2152704057877019e+01
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6 -8.3190662465252137e+02 9.6394149462625603e+02 1.1509093566509248e+03
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7 6.6340523101244187e+01 -3.4078810185436379e+02 -1.7003039516942540e+03
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8 1.3674478037618434e+02 -1.0517874373121482e+02 3.8291074246191346e+02
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9 7.9156945283097443e+01 8.5273009783986538e+01 3.5032175698445189e+02
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10 5.3118875219105360e+02 -6.1040990859419412e+02 -1.8355872642619292e+02
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11 -2.3530157267965532e+00 -5.9077640073819717e+00 -9.6590723955414290e+00
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12 1.7527155146800425e+01 1.0633119523437511e+01 -7.9254398064483169e+00
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13 8.0986409579532967e+00 -3.2098088264781546e+00 -1.4896399843793839e-01
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14 -3.3852721292265153e+00 6.8636181241903649e-01 -8.7507190862499868e+00
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15 -2.0454999188605300e-01 8.4846165523049883e+00 3.0131615419406712e+00
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16 4.6326310311812108e+02 -3.3087715736498188e+02 -1.1893024561782554e+03
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17 -4.5371128972368928e+02 3.1609940794953951e+02 1.2052011419527653e+03
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18 8.0197172683943874e-03 -2.4939258820032362e-03 -1.0571459969936936e-02
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19 3.1843079640570047e-04 -2.3918627818763426e-04 1.7427252638513439e-03
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20 -9.9760831209706009e-04 -1.0209184826753090e-03 3.6910972636601454e-04
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21 -7.1566125273265186e+01 -8.1615678329920655e+01 2.2589561408339890e+02
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22 -1.0808835729977498e+02 -2.6193787235943887e+01 -1.6957904943161401e+02
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23 1.7964455474779487e+02 1.0782097695276950e+02 -5.6305786479140636e+01
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24 3.6591406576584546e+01 -2.1181587621785579e+02 1.1218301872572377e+02
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25 -1.4851489147738798e+02 2.3907118122949061e+01 -1.2485634873166291e+02
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26 1.1191129453598219e+02 1.8789774664223384e+02 1.2650137204319904e+01
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27 5.1810388677546001e+01 -2.2705458321213797e+02 9.0849111082069669e+01
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28 -1.8041307121444069e+02 7.7534042932772905e+01 -1.2206956760706598e+02
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29 1.2861057254925012e+02 1.4952711274394568e+02 3.1216025556267880e+01
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run_vdwl: 716.5213000416621
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run_coul: 0
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run_stress: ! |2-
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2.1263870112744726e+03 2.1520080341389726e+03 4.3663519512361027e+03 -7.3456213833770062e+02 2.6927285459244832e+01 6.3691834104928068e+02
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run_forces: ! |2
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1 -2.0326040164905073e+01 2.6687684422507328e+02 3.2360752654223910e+02
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2 1.5298608857690186e+02 1.2596506573447739e+02 -1.7961281277841888e+02
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3 -1.3353631293077220e+02 -3.7923732277833739e+02 -1.4291833260989750e+02
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4 -7.8374717116975035e+00 2.1276610267113969e+00 -5.5845014524498486e+00
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5 -2.5014258756924157e+00 -4.0250131713717776e+00 1.2103512280982228e+01
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6 -8.0714971444536457e+02 9.2203068890526424e+02 1.0274502514782534e+03
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7 6.3722543724608350e+01 -3.1586173092061807e+02 -1.5580743968587681e+03
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8 1.2737293861904031e+02 -9.6945064279519002e+01 3.7231518354375891e+02
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9 7.6709940036396304e+01 8.2451980339096536e+01 3.3926849385746954e+02
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10 5.2123408713149831e+02 -5.9914309504622599e+02 -1.8121478407355445e+02
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11 -2.3573086824741427e+00 -5.8616969504300931e+00 -9.6049799947287671e+00
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12 1.7504108236707797e+01 1.0626901299509713e+01 -8.0602444903747301e+00
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13 8.0530313558451159e+00 -3.1756495145404533e+00 -1.4618321144421534e-01
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14 -3.3416062225209915e+00 6.6492609500227240e-01 -8.6345136470911594e+00
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15 -2.2253820242887132e-01 8.5025660110994483e+00 3.0369741645942137e+00
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16 4.3476708820318731e+02 -3.1171425443331651e+02 -1.1135289618967258e+03
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17 -4.2507048343681140e+02 2.9671384825884064e+02 1.1296230654445915e+03
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18 8.0130752607770750e-03 -2.4895867517657545e-03 -1.0574351684568857e-02
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19 3.0939970262803125e-04 -2.4635874092791046e-04 1.7433490521479268e-03
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20 -9.8648319666298735e-04 -1.0112621691758337e-03 3.6933139856766442e-04
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21 -7.0490745298133859e+01 -7.9749153568373742e+01 2.2171003384665224e+02
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22 -1.0638717908973166e+02 -2.5949502162671845e+01 -1.6645589526807785e+02
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23 1.7686797710711278e+02 1.0571018898899243e+02 -5.5243337084327727e+01
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24 3.8206017659583978e+01 -2.1022820135505594e+02 1.1260711269986750e+02
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25 -1.4918881473631544e+02 2.3762151403215309e+01 -1.2549188138812220e+02
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26 1.1097059498835199e+02 1.8645503634383900e+02 1.2861559678659969e+01
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27 5.0800844960383969e+01 -2.2296588092255456e+02 8.8607367714616288e+01
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28 -1.7694190504410764e+02 7.6029945484553380e+01 -1.1950518150262033e+02
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29 1.2614894924957088e+02 1.4694250819500266e+02 3.0893386676150566e+01
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...
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