forked from lijiext/lammps
modify tests for hybrid pair styles to include some pair_coeff none settings
This commit is contained in:
Axel Kohlmeyer
parent
d60a247138
commit
c46f1b5241
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@ -1,6 +1,6 @@
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---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:02 2021
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lammps_version: 8 Apr 2021
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date_generated: Mon Apr 19 08:49:08 2021
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epsilon: 1e-11
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prerequisites: ! |
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pair eam/fs
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@ -13,7 +13,7 @@ pair_coeff: ! |
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2 2 eam Ni_u3.eam
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extract: ! ""
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natoms: 32
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init_vdwl: 0.713225916338978
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init_vdwl: 0.7132259163389776
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init_coul: 0
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init_stress: ! |2-
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2.6556151567263032e+02 2.6660724159085703e+02 2.4812081237895359e+02 6.0264893464561915e+00 -6.6027371615114303e+00 -1.4187579099120772e+01
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@ -50,7 +50,7 @@ init_forces: ! |2
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30 -8.7442364632334701e-01 -8.5922993943854902e+00 -3.1671240722317777e+00
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31 3.1880080741982892e+00 -5.0021160844369490e+00 -2.7083467494366831e-01
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32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
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run_vdwl: 0.669352105052575
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run_vdwl: 0.6693521050525746
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run_coul: 0
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run_stress: ! |2-
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2.6541041873586806e+02 2.6644256162479292e+02 2.4793398704069506e+02 5.9903981717659827e+00 -6.6045526000630410e+00 -1.4160943794248436e+01
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@ -1,6 +1,6 @@
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---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:03 2021
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lammps_version: 8 Apr 2021
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date_generated: Mon Apr 19 08:49:08 2021
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/fs
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@ -13,7 +13,7 @@ pair_coeff: ! |
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* * eam/fs AlFe_mm.eam.fs NULL Al
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extract: ! ""
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natoms: 32
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init_vdwl: 15.6583494469006
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init_vdwl: 15.658349446900637
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init_coul: 0
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init_stress: ! |2-
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3.1757662346015599e+02 3.1488042003987044e+02 2.9518192213010605e+02 8.0970202601485379e+00 -4.6038792816319125e+00 -1.1521259274290610e+01
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@ -50,7 +50,7 @@ init_forces: ! |2
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30 -2.0584055270338175e+00 -5.2207163606526530e+00 -4.6304543222177532e+00
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31 1.2014109675977875e+00 -6.5554529419137078e+00 2.1453874832093329e+00
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32 -1.5986786450380142e+01 -5.5759911113046883e+00 -1.5504124024744577e+00
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run_vdwl: 15.6055369596825
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run_vdwl: 15.605536959682482
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run_coul: 0
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run_stress: ! |2-
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3.1739734448741643e+02 3.1467775824072135e+02 2.9494960877836593e+02 8.0575431550134713e+00 -4.6069278562709943e+00 -1.1484582135772436e+01
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@ -1,7 +1,7 @@
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---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:45 2021
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epsilon: 5e-14
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lammps_version: 8 Apr 2021
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date_generated: Mon Apr 19 08:49:07 2021
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair lj/cut
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@ -16,86 +16,85 @@ pair_coeff: ! |
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1 2 lj/cut 0.01 1.75 8
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1 3 lj/cut 0.02 2.85 8
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1 4 lj/cut 0.0173205 2.8 8
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1 5 lj/cut 0.0173205 2.8 8
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2 2 lj/cut 0.005 1 8
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2 3 lj/cut 0.01 2.1 8
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2 4 lj/cut 0.005 0.5 8
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2 5 lj/cut 0.00866025 2.05 8
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3 3 lj/cut 0.02 3.2 8
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3 4 lj/cut 0.0173205 3.15 8
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3 5 lj/cut 0.0173205 3.15 8
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4 4 lj/cut 0.015 3.1 8
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4 5 lj/cut 0.015 3.1 8
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5 5 lj/cut 0.015 3.1 8
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* * coul/cut
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3 3 none
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extract: ! ""
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natoms: 29
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init_vdwl: 749.237031537357
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init_coul: -127.494586297384
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init_vdwl: 745.8729165577952
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init_coul: -138.51281549901438
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init_stress: ! |2-
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2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
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2.1433945387773583e+03 2.1438418525427405e+03 4.5749493230631624e+03 -7.5161300805564053e+02 2.2812993218099149e+00 6.7751226426357493e+02
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init_forces: ! |2
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1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
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1 -1.9649291084632637e+01 2.6691357149380127e+02 3.3265232188338541e+02
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2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
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3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
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3 -1.3530567831970495e+02 -3.8712983044177196e+02 -1.4566129338928388e+02
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4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
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5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
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6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
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7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
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8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
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6 -8.2989098462283039e+02 9.6019325436904921e+02 1.1479348548947717e+03
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7 6.6019203897045301e+01 -3.4002739206175022e+02 -1.6963964881803979e+03
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8 1.3359110241269076e+02 -9.8018932606492385e+01 3.8583797257557939e+02
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9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
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10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02
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10 5.3089359350918085e+02 -6.0998285656765029e+02 -1.8376081267141316e+02
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11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
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12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00
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12 2.0835873540321462e+01 9.8712254444709888e+00 -6.6533607886298407e+00
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13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
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14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
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15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
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16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
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17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03
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18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
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16 4.6221076301291345e+02 -3.3124285139751140e+02 -1.1865012258764175e+03
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17 -4.5606960458862824e+02 3.2217194951510470e+02 1.1974188947377352e+03
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18 1.2642503785059469e+00 6.6487748605328285e+00 -9.8967964193854954e+00
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19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
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20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
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21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
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21 -6.9068952751967188e+01 -8.0138116375988346e+01 2.1538477896980064e+02
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22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
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23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
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24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02
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24 3.4173068949839667e+01 -2.0194449586908348e+02 1.0982812303394964e+02
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25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
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26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
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27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
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27 4.8960638929347951e+01 -2.1594451942422438e+02 8.6425489362011916e+01
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28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
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29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
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run_vdwl: 719.583657033589
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run_coul: -127.40544584254
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run_vdwl: 716.3802195867241
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run_coul: -138.41949137400766
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run_stress: ! |2-
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2.1066855251881925e+03 2.1118463017620702e+03 4.3411898896739367e+03 -7.3939094916433964e+02 3.4004309224046892e+01 6.3091802194682043e+02
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2.0979303990927456e+03 2.1001765345686881e+03 4.3095704231054315e+03 -7.3090278796437826e+02 1.9971774954468970e+01 6.3854079301261561e+02
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run_forces: ! |2
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1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
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2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
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3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
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4 -7.7881294728555828e+00 2.1395223669670709e+00 -5.8946911982403414e+00
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5 -2.9015406841040750e+00 -3.3190775902304690e+00 1.2028378254388521e+01
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6 -8.0488833369818803e+02 9.1802981835006187e+02 1.0244099127408372e+03
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7 5.5465440662485150e+01 -3.1049131627300432e+02 -1.5711945284966396e+03
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8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
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9 7.8594917874857543e+01 7.6787239820699739e+01 3.4114513928465578e+02
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10 5.2093084326233679e+02 -5.9871672888830824e+02 -1.8144904320802175e+02
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11 -3.3489474910616370e+00 -4.7299066233626039e+00 -1.0148722292306179e+01
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12 2.0817110693939330e+01 9.8621648346024777e+00 -6.7801624810903709e+00
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13 7.6705047254095406e+00 -3.1868508087899996e+00 -1.5820764985177732e-01
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14 -4.5784791310044675e+00 1.1138053855319887e+00 -8.6502065778611730e+00
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15 -2.0858645012343142e-03 8.3343285345071436e+00 2.0653788728248101e+00
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16 4.3381526742384807e+02 -3.1216388880293573e+02 -1.1109931745334770e+03
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17 -4.2715774864577224e+02 3.0231264864237801e+02 1.1227484174344033e+03
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18 1.2031503133104606e+00 6.6109154581424221e+00 -9.8172457746610178e+00
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19 1.6542029696015907e+00 -1.6435312394752812e+00 5.6634735276627497e+00
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20 -3.4397850729417945e+00 -3.1640002526012512e+00 4.1983600861482540e+00
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21 -6.8065111490654829e+01 -7.8373161130023504e+01 2.1145341222255522e+02
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22 -1.0497862711706458e+02 -2.4878742273401844e+01 -1.5988817620288421e+02
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23 1.7253257365878264e+02 1.0200250230245655e+02 -5.1030905034776815e+01
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24 3.5759299481226734e+01 -2.0057859782619599e+02 1.1032111627497152e+02
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25 -1.4570195714964908e+02 2.0679748005808605e+01 -1.2162175868970056e+02
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26 1.0901403460528100e+02 1.7901644500696690e+02 1.2412674623332103e+01
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27 4.8035883250870448e+01 -2.1205445789284894e+02 8.4315888267103702e+01
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28 -1.7229323056476886e+02 7.0823266235363889e+01 -1.1557273097021344e+02
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29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
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1 -1.6610877533029917e+01 2.6383021332799052e+02 3.2353483319348879e+02
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2 1.5330154436698174e+02 1.2380568506592064e+02 -1.8151165007810525e+02
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3 -1.3355888938990938e+02 -3.7933844699879148e+02 -1.4289670293816388e+02
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4 -7.7881120826204668e+00 2.1395098313701606e+00 -5.8946811108039316e+00
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5 -2.9015331574965137e+00 -3.3190957550906650e+00 1.2028358182322860e+01
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6 -8.0526764288323773e+02 9.1843645125221315e+02 1.0247463799396066e+03
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7 6.3415313059583099e+01 -3.1516725367592539e+02 -1.5545584841600896e+03
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8 1.2443895440675962e+02 -8.9966546620018491e+01 3.7528288654519253e+02
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9 7.8562021792928846e+01 7.6737772485099740e+01 3.4097956793351517e+02
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10 5.2084083656240523e+02 -5.9861234059469723e+02 -1.8138805681750645e+02
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11 -3.3489824667518393e+00 -4.7298446901938807e+00 -1.0148711690275450e+01
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12 2.0815589888478105e+01 9.8654168641522730e+00 -6.7785848461804141e+00
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13 7.6704892224392722e+00 -3.1868449584865046e+00 -1.5821377982473980e-01
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14 -4.5785422362324342e+00 1.1138107530543817e+00 -8.6501509346025998e+00
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15 -2.1389037192471316e-03 8.3343251445103643e+00 2.0653551218031234e+00
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16 4.3381854759590340e+02 -3.1216576452973555e+02 -1.1109981398263690e+03
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17 -4.2754398440828430e+02 3.0289566960675381e+02 1.1220989215843697e+03
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18 1.2114513551044401e+00 6.6180216089215458e+00 -9.8312525087926925e+00
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19 1.6542558848822984e+00 -1.6435031778340830e+00 5.6635143081937196e+00
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20 -3.4397798875877807e+00 -3.1640142907323199e+00 4.1983853511543821e+00
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21 -6.8058847895033125e+01 -7.8380439852912886e+01 2.1144611822725810e+02
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22 -1.0497864675042641e+02 -2.4878735013483009e+01 -1.5988818740798348e+02
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23 1.7253258234009186e+02 1.0200252121753527e+02 -5.1030908277968685e+01
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24 3.5760727178399790e+01 -2.0057598226072813e+02 1.1032480117076591e+02
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25 -1.4570194437506802e+02 2.0679739580300286e+01 -1.2162176434722556e+02
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26 1.0901404321356092e+02 1.7901646282634897e+02 1.2412667553028452e+01
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27 4.8033700837518651e+01 -2.1205635024551196e+02 8.4317526475629421e+01
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28 -1.7229323238986416e+02 7.0823275743089638e+01 -1.1557274387241809e+02
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29 1.2500309665422407e+02 1.4088628735688107e+02 3.1828917009980870e+01
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...
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@ -1,6 +1,6 @@
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---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:45 2021
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lammps_version: 8 Apr 2021
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date_generated: Mon Apr 19 08:49:07 2021
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epsilon: 5e-14
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skip_tests: gpu intel omp
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prerequisites: ! |
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@ -31,74 +31,75 @@ pair_coeff: ! |
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5 5 lj/cut 0.015 3.1 8
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* * coul/cut 1
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* * coul/cut 2
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2 3 none
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extract: ! ""
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natoms: 29
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init_vdwl: 749.237031537357
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init_coul: -127.494586297384
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init_vdwl: 695.3728483503972
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init_coul: 118.95803822933868
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init_stress: ! |2-
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2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
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2.1020038760662910e+03 2.1696900014167491e+03 4.2400143530641753e+03 -8.4820804228720078e+02 3.1662186032408862e+01 6.7609982605789560e+02
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init_forces: ! |2
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1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
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2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
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1 1.2395744433084418e+02 4.0360040310773837e+02 1.4710329775938777e+02
|
||||
2 2.0403866219573294e+00 3.7427015227202860e+00 -5.2095053499948687e+00
|
||||
3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
|
||||
4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
|
||||
5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
|
||||
6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
|
||||
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
|
||||
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
|
||||
9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
|
||||
10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02
|
||||
11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
|
||||
12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00
|
||||
13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
|
||||
14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
|
||||
15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
|
||||
16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
|
||||
17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03
|
||||
18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
|
||||
19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
|
||||
20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
|
||||
4 -8.8457203481064290e+00 2.0775655304814062e+00 -6.4577920902830810e+00
|
||||
5 -3.8621595793596168e+00 -3.4155992315339034e+00 1.2662823025931699e+01
|
||||
6 -8.2989063447195713e+02 9.6019318342576582e+02 1.1479359629470543e+03
|
||||
7 5.7874538635311936e+01 -3.3533985555183062e+02 -1.7140659049826709e+03
|
||||
8 2.1951760889665016e+02 -2.7745841022748479e+01 7.5004437999744698e+02
|
||||
9 5.2714873038389127e+00 -8.4861250407806690e+00 6.9224510478542918e+00
|
||||
10 5.3089511229361347e+02 -6.0998478582862344e+02 -1.8376190026890421e+02
|
||||
11 -2.8872927401613704e+00 -5.8162507264509147e+00 -1.0845838127234256e+01
|
||||
12 2.0837574127335216e+01 9.8678992274266957e+00 -6.6547856883058802e+00
|
||||
13 8.7535743331999196e+00 -3.5826004829028451e+00 -5.0574000969376898e-01
|
||||
14 -3.5497769084795245e+00 7.9766504428704821e-01 -1.0037637362299094e+01
|
||||
15 1.9984402152167433e+00 8.5838951595651096e+00 1.4145761197403108e+00
|
||||
16 4.6221152690976896e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
|
||||
17 -4.5568726200724080e+02 3.2159231068141997e+02 1.1980747895060381e+03
|
||||
18 1.2559081069243216e+00 6.6417071126352401e+00 -9.8829024661057083e+00
|
||||
19 3.1958200177362119e+00 3.7689524813885311e-01 4.2824321381874042e-01
|
||||
20 -1.2082334569560751e+00 -9.0511517312734613e-01 9.8083091385568755e-01
|
||||
21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
|
||||
22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
|
||||
23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
|
||||
24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02
|
||||
25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
|
||||
26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
|
||||
27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
|
||||
28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
|
||||
29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
|
||||
run_vdwl: 719.583657033589
|
||||
run_coul: -127.40544584254
|
||||
22 -1.0570319068625072e+02 -2.6153578761410891e+01 -1.6388724340449593e+02
|
||||
23 1.7632012115728725e+02 1.0321660965756321e+02 -5.2838552485947986e+01
|
||||
24 3.4171625917777135e+01 -2.0194713552213176e+02 1.0982444762500104e+02
|
||||
25 -1.4171132869700503e+02 2.4473995934890809e+01 -1.1380863842227539e+02
|
||||
26 1.1207773375764390e+02 1.8255009969585140e+02 1.5493459542368809e+01
|
||||
27 4.8962849172262672e+01 -2.1594262411895849e+02 8.6423873663236122e+01
|
||||
28 -1.7737980202409483e+02 6.9833302792655687e+01 -1.1687995083239473e+02
|
||||
29 1.2576338082394257e+02 1.4027600476554844e+02 3.4298300872164091e+01
|
||||
run_vdwl: 666.6114372300175
|
||||
run_coul: 119.0349803664172
|
||||
run_stress: ! |2-
|
||||
2.1066855251881925e+03 2.1118463017620702e+03 4.3411898896739367e+03 -7.3939094916433964e+02 3.4004309224046892e+01 6.3091802194682043e+02
|
||||
2.0554653461439952e+03 2.1240816159348624e+03 3.9864296321079441e+03 -8.2113807711720642e+02 4.5860921368817714e+01 6.3795624388863928e+02
|
||||
run_forces: ! |2
|
||||
1 -1.8063372896871861e+01 2.6678105157873705e+02 3.2402996659149238e+02
|
||||
2 1.5330358878115447e+02 1.2380492572678898e+02 -1.8151333240574237e+02
|
||||
3 -1.3354888440944052e+02 -3.7931758440809585e+02 -1.4288689214683646e+02
|
||||
4 -7.7881294728555828e+00 2.1395223669670709e+00 -5.8946911982403414e+00
|
||||
5 -2.9015406841040750e+00 -3.3190775902304690e+00 1.2028378254388521e+01
|
||||
6 -8.0488833369818803e+02 9.1802981835006187e+02 1.0244099127408372e+03
|
||||
7 5.5465440662485150e+01 -3.1049131627300432e+02 -1.5711945284966396e+03
|
||||
8 1.3295629283853211e+02 -9.6566834572636509e+01 3.9097872808487460e+02
|
||||
9 7.8594917874857543e+01 7.6787239820699739e+01 3.4114513928465578e+02
|
||||
10 5.2093084326233679e+02 -5.9871672888830824e+02 -1.8144904320802175e+02
|
||||
11 -3.3489474910616370e+00 -4.7299066233626039e+00 -1.0148722292306179e+01
|
||||
12 2.0817110693939330e+01 9.8621648346024777e+00 -6.7801624810903709e+00
|
||||
13 7.6705047254095406e+00 -3.1868508087899996e+00 -1.5820764985177732e-01
|
||||
14 -4.5784791310044675e+00 1.1138053855319887e+00 -8.6502065778611730e+00
|
||||
15 -2.0858645012343142e-03 8.3343285345071436e+00 2.0653788728248101e+00
|
||||
16 4.3381526742384807e+02 -3.1216388880293573e+02 -1.1109931745334770e+03
|
||||
17 -4.2715774864577224e+02 3.0231264864237801e+02 1.1227484174344033e+03
|
||||
18 1.2031503133104606e+00 6.6109154581424221e+00 -9.8172457746610178e+00
|
||||
19 1.6542029696015907e+00 -1.6435312394752812e+00 5.6634735276627497e+00
|
||||
20 -3.4397850729417945e+00 -3.1640002526012512e+00 4.1983600861482540e+00
|
||||
21 -6.8065111490654829e+01 -7.8373161130023504e+01 2.1145341222255522e+02
|
||||
22 -1.0497862711706458e+02 -2.4878742273401844e+01 -1.5988817620288421e+02
|
||||
23 1.7253257365878264e+02 1.0200250230245655e+02 -5.1030905034776815e+01
|
||||
24 3.5759299481226734e+01 -2.0057859782619599e+02 1.1032111627497152e+02
|
||||
25 -1.4570195714964908e+02 2.0679748005808605e+01 -1.2162175868970056e+02
|
||||
26 1.0901403460528100e+02 1.7901644500696690e+02 1.2412674623332103e+01
|
||||
27 4.8035883250870448e+01 -2.1205445789284894e+02 8.4315888267103702e+01
|
||||
28 -1.7229323056476886e+02 7.0823266235363889e+01 -1.1557273097021344e+02
|
||||
29 1.2500312314724302e+02 1.4088629633289813e+02 3.1828931397054006e+01
|
||||
1 1.2147752778287347e+02 3.9534374510798301e+02 1.4413605468707195e+02
|
||||
2 2.0399930128993224e+00 3.7557805682682748e+00 -5.2058063128492336e+00
|
||||
3 -1.3333096721751764e+02 -3.7844737951764535e+02 -1.4238961467845959e+02
|
||||
4 -8.8134959904656007e+00 2.0713309772867512e+00 -6.4488585600230390e+00
|
||||
5 -3.8477726201647444e+00 -3.3895758075040905e+00 1.2617145909886416e+01
|
||||
6 -8.0167356407303771e+02 9.1511139207343115e+02 1.0260272560535318e+03
|
||||
7 5.5505611657656395e+01 -3.1051895449278589e+02 -1.5710947343097826e+03
|
||||
8 2.0529374503578478e+02 -2.0214215494247814e+01 7.2625230302681450e+02
|
||||
9 5.2759827822743706e+00 -8.5029606929125237e+00 6.9437749095564918e+00
|
||||
10 5.1965622207475565e+02 -5.9755369618722887e+02 -1.8157960265809501e+02
|
||||
11 -2.8945778423069450e+00 -5.7662137070620867e+00 -1.0795655996511190e+01
|
||||
12 2.0805414458419623e+01 9.8601745071951186e+00 -6.7782082590913761e+00
|
||||
13 8.7071353977142216e+00 -3.5468381013374746e+00 -5.0622413568933977e-01
|
||||
14 -3.5154376369702902e+00 7.7780954572734984e-01 -9.9213826027447922e+00
|
||||
15 1.9841048852047882e+00 8.5994997942103542e+00 1.4318674533257378e+00
|
||||
16 4.3381844145946962e+02 -3.1216471119732176e+02 -1.1109885080754987e+03
|
||||
17 -4.2715530816964593e+02 3.0229606646197493e+02 1.1227416717947804e+03
|
||||
18 1.2084471423281700e+00 6.6044276302722391e+00 -9.8277754487894136e+00
|
||||
19 3.2313284340457584e+00 3.9423765207539685e-01 4.3538203547548804e-01
|
||||
20 -1.1969830459758257e+00 -8.8960771143457151e-01 9.2526061301410900e-01
|
||||
21 -6.8060732684000939e+01 -7.8361174093266939e+01 2.1144116321844479e+02
|
||||
22 -1.0408301224632098e+02 -2.5910595170511762e+01 -1.6092979318531198e+02
|
||||
23 1.7368084263289987e+02 1.0120586644080414e+02 -5.1841492516928824e+01
|
||||
24 3.5901478353702402e+01 -2.0053113579605662e+02 1.1040539818330446e+02
|
||||
25 -1.4257916099779564e+02 2.4374225442971877e+01 -1.1459703108843671e+02
|
||||
26 1.1121725716987784e+02 1.8123540984908496e+02 1.5706480723289609e+01
|
||||
27 4.7997433858479745e+01 -2.1209575374436324e+02 8.4297950741699410e+01
|
||||
28 -1.7410976565710496e+02 6.8409754929264125e+01 -1.1446187451410728e+02
|
||||
29 1.2345981204292134e+02 1.3785309073312925e+02 3.4004852992123624e+01
|
||||
...
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 8 Apr 2021
|
||||
date_generated: Mon Apr 19 01:11:57 2021
|
||||
date_generated: Mon Apr 19 08:49:07 2021
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -15,7 +15,7 @@ pair_coeff: ! |
|
|||
1 2 lj/cut 0.01 1.75 8
|
||||
1 3 lj/cut 0.02 2.85 8
|
||||
1 4 lj/cut 0.0173205 2.8 8
|
||||
1 5 lj/cut 0.0173205 2.8 8
|
||||
1 5 none
|
||||
2 2 lj/cut 0.005 1 8
|
||||
2 3 lj/cut 0.01 2.1 8
|
||||
2 4 lj96/cut 0.005 0.5 8
|
||||
|
|
@ -24,76 +24,76 @@ pair_coeff: ! |
|
|||
3 4 lj96/cut 0.0173205 3.15 8
|
||||
3 5 lj96/cut 0.0173205 3.15 8
|
||||
4 4 lj96/cut 0.015 3.1 8
|
||||
4 5 lj96/cut 0.015 3.1 8
|
||||
4 5 none
|
||||
5 5 lj96/cut 0.015 3.1 8
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 652.4184565002801
|
||||
init_vdwl: 652.4450882982227
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
1.6199109282483769e+03 1.8651693243367095e+03 4.3554637539217792e+03 -9.5632074111864961e+02 -2.2843566340523523e+02 6.9979931660192312e+02
|
||||
1.6199549089538609e+03 1.8652222871458566e+03 4.3555170935393007e+03 -9.5632547516887212e+02 -2.2845869578774162e+02 6.9982627975055175e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3333467289742931e+01 2.6993142283476851e+02 3.3272495963292283e+02
|
||||
2 1.5828552013445056e+02 1.3025008546972211e+02 -1.8629688302475225e+02
|
||||
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
|
||||
3 -1.3529016849461223e+02 -3.8704356552446848e+02 -1.4569166096697677e+02
|
||||
4 -7.8711116846129050e+00 2.1350517679284451e+00 -5.5954561911890046e+00
|
||||
5 -2.5177006460693390e+00 -4.0521653208614632e+00 1.2152678277353530e+01
|
||||
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
|
||||
7 6.4962361232321371e+01 -3.3998931142273761e+02 -1.7032944435177421e+03
|
||||
6 -8.3190697480339566e+02 9.6394156556954056e+02 1.1509082485986419e+03
|
||||
7 6.4961865086373535e+01 -3.3998877273576284e+02 -1.7032949977108992e+03
|
||||
8 1.3800067755917669e+02 -1.0575764259058835e+02 3.8568183849544192e+02
|
||||
9 7.9156940582018805e+01 8.5272978047670051e+01 3.5032172427046436e+02
|
||||
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
|
||||
10 5.3118723340662132e+02 -6.1040797933322176e+02 -1.8355763882870201e+02
|
||||
11 -2.3531003777844695e+00 -5.9077049537176469e+00 -9.6590265504356907e+00
|
||||
12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00
|
||||
12 1.7525454559786660e+01 1.0636445740481784e+01 -7.9240149067722738e+00
|
||||
13 8.0985903919880737e+00 -3.2096212808671210e+00 -1.4884740337815178e-01
|
||||
14 -3.3853022166233191e+00 6.8640988271648729e-01 -8.7507072432538457e+00
|
||||
15 -2.0454983537269980e-01 8.4846157143527687e+00 3.0131531921339136e+00
|
||||
16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03
|
||||
17 -4.5359750947639009e+02 3.1593101129176102e+02 1.2054041942174727e+03
|
||||
18 -1.2247799307716830e-02 -2.5549356154280022e-02 2.3426146878445887e-02
|
||||
16 4.6326233922126522e+02 -3.3087556531781973e+02 -1.1892999860848122e+03
|
||||
17 -4.5359533332836713e+02 3.1593155242296575e+02 1.2054040116538242e+03
|
||||
18 -1.2313292578060062e-02 -2.5378393942268991e-02 2.2968315649798128e-02
|
||||
19 3.0439100375925543e-04 -2.4779478988349023e-04 1.7258398467618651e-03
|
||||
20 -9.8045055969651082e-04 -1.0028949153285463e-03 3.5715001758946177e-04
|
||||
21 -5.7259654105550446e+00 -6.6261603981115007e+00 1.8662334963157239e+01
|
||||
21 -5.7186294103147572e+00 -6.6344147796080684e+00 1.8654007864095536e+01
|
||||
22 -8.9567671655515344e+00 -2.1701845330290590e+00 -1.4052631842883260e+01
|
||||
23 1.4673371058172327e+01 8.8071981142288021e+00 -4.5994772330864269e+00
|
||||
24 3.2754323123828888e+00 -1.7320890380029486e+01 9.3837561146006259e+00
|
||||
24 3.2769508891728725e+00 -1.7316771489185900e+01 9.3887574366841235e+00
|
||||
25 -1.2406052232816045e+01 1.9955673026898786e+00 -1.0432202322872895e+01
|
||||
26 9.1216838958879958e+00 1.5316110435596807e+01 1.0304939537049307e+00
|
||||
27 3.8505279402678756e+00 -1.8674981408870256e+01 7.2374473540380091e+00
|
||||
27 3.8455233865293490e+00 -1.8678583225803411e+01 7.2399697763695485e+00
|
||||
28 -1.4536949587460585e+01 6.2480560831561052e+00 -9.8361741655762192e+00
|
||||
29 1.0692946253413785e+01 1.2432540782763471e+01 2.5948100184389560e+00
|
||||
run_vdwl: 624.0931724812624
|
||||
run_vdwl: 624.1198434527859
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
1.5810614921207168e+03 1.8259496400572398e+03 4.0927586908511830e+03 -9.3274460917940576e+02 -2.0867274108457650e+02 6.5972860402326364e+02
|
||||
1.5811055300513408e+03 1.8260026652593124e+03 4.0928122296059910e+03 -9.3274940961565028e+02 -2.0869586127604293e+02 6.5975565836651401e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0299541691313117e+01 2.6684808661567672e+02 3.2358468742419683e+02
|
||||
2 1.5298613011067428e+02 1.2596515037057534e+02 -1.7961295709437377e+02
|
||||
3 -1.3353640466567978e+02 -3.7923755350333602e+02 -1.4291841089088308e+02
|
||||
4 -7.8374737454652808e+00 2.1276609324255480e+00 -5.5845044191605586e+00
|
||||
5 -2.5014508748542599e+00 -4.0250275085278417e+00 1.2103486568405946e+01
|
||||
6 -8.0709581424168800e+02 9.2196946936473341e+02 1.0273855514262461e+03
|
||||
7 6.2369460347918640e+01 -3.1506026103586646e+02 -1.5609068887693647e+03
|
||||
8 1.2853744772540196e+02 -9.7465102833516411e+01 3.7497118964197733e+02
|
||||
9 7.6715909805418633e+01 8.2459997331121102e+01 3.3929722448588177e+02
|
||||
10 5.2124066201315134e+02 -5.9915158589906139e+02 -1.8122187177576421e+02
|
||||
11 -2.3573942943424457e+00 -5.8616371525570177e+00 -9.6049341235370651e+00
|
||||
12 1.7504085531188526e+01 1.0626906235157978e+01 -8.0602559985143234e+00
|
||||
13 8.0529810484635167e+00 -3.1754618743136067e+00 -1.4606675720625387e-01
|
||||
14 -3.3416364933094522e+00 6.6497439746567266e-01 -8.6345017171716023e+00
|
||||
15 -2.2253806720629177e-01 8.5025652150980289e+00 3.0369656856596272e+00
|
||||
16 4.3476579887679043e+02 -3.1171316950942264e+02 -1.1135265898068189e+03
|
||||
17 -4.2495551400860438e+02 2.9654448375995389e+02 1.1298239898107718e+03
|
||||
18 -1.2238729800031808e-02 -2.5522946873703746e-02 2.3420684481679759e-02
|
||||
19 2.9523284696012181e-04 -2.5507040699961720e-04 1.7263527154627954e-03
|
||||
20 -9.6972071699707053e-04 -9.9365617328814326e-04 3.5770286403774917e-04
|
||||
21 -5.7852799713364247e+00 -6.6291063289513819e+00 1.8725369889018072e+01
|
||||
22 -9.0188467780616044e+00 -2.2015412590920249e+00 -1.4100629864742880e+01
|
||||
23 1.4794748132410522e+01 8.8415190746034931e+00 -4.6144919806087472e+00
|
||||
24 3.4156814089933589e+00 -1.7553199977900867e+01 9.5679676502289812e+00
|
||||
25 -1.2674531267261465e+01 2.0106983101785691e+00 -1.0661185224301247e+01
|
||||
26 9.2499105004052797e+00 1.5533291582421921e+01 1.0752649123326561e+00
|
||||
27 3.9148625428118144e+00 -1.8756087716965553e+01 7.2481567158739484e+00
|
||||
28 -1.4631015201690607e+01 6.2801030048063575e+00 -9.8799556023515258e+00
|
||||
29 1.0722676474855227e+01 1.2481600078747476e+01 2.6278850741448676e+00
|
||||
1 -2.0299545735132892e+01 2.6684807204226053e+02 3.2358468359237850e+02
|
||||
2 1.5298613010577799e+02 1.2596515036763115e+02 -1.7961295708782035e+02
|
||||
3 -1.3353752998744326e+02 -3.7923796991710333e+02 -1.4292028045209116e+02
|
||||
4 -7.8374742335759366e+00 2.1276610876297597e+00 -5.5845047399918775e+00
|
||||
5 -2.5014507165598512e+00 -4.0250273077928105e+00 1.2103486006755219e+01
|
||||
6 -8.0709614974024726e+02 9.2196952917801661e+02 1.0273844835710092e+03
|
||||
7 6.2368964790102126e+01 -3.1505972760991460e+02 -1.5609074758304780e+03
|
||||
8 1.2853739032019485e+02 -9.7465044500250556e+01 3.7497119240743029e+02
|
||||
9 7.6715909814250395e+01 8.2459997325499288e+01 3.3929722449258207e+02
|
||||
10 5.2123917690492942e+02 -5.9914969452129674e+02 -1.8122078898785443e+02
|
||||
11 -2.3573941156945706e+00 -5.8616368783617920e+00 -9.6049336125719105e+00
|
||||
12 1.7502383808896312e+01 1.0630235744520755e+01 -8.0588289450962680e+00
|
||||
13 8.0529802801748964e+00 -3.1754616291151323e+00 -1.4606677296755816e-01
|
||||
14 -3.3416363973176253e+00 6.6497430894639287e-01 -8.6345016037082427e+00
|
||||
15 -2.2253805990966902e-01 8.5025662406844038e+00 3.0369660480415672e+00
|
||||
16 4.3476506269170443e+02 -3.1171159958023998e+02 -1.1135242200065077e+03
|
||||
17 -4.2495337371832613e+02 2.9654505216420324e+02 1.1298239214745126e+03
|
||||
18 -1.2304275579819248e-02 -2.5351950229154721e-02 2.2962838569349546e-02
|
||||
19 2.9523284665120854e-04 -2.5507040924857842e-04 1.7263527188201720e-03
|
||||
20 -9.6972071754998339e-04 -9.9365617456234753e-04 3.5770286471788313e-04
|
||||
21 -5.7779283683910396e+00 -6.6373783567402054e+00 1.8717023177597437e+01
|
||||
22 -9.0188479017520962e+00 -2.2015411814231656e+00 -1.4100630927846634e+01
|
||||
23 1.4794749299535622e+01 8.8415202426425061e+00 -4.6144921197234865e+00
|
||||
24 3.4171983592341331e+00 -1.7549081284618467e+01 9.5729670271818517e+00
|
||||
25 -1.2674530181010821e+01 2.0106979870159911e+00 -1.0661184439552951e+01
|
||||
26 9.2499114441813344e+00 1.5533293107821931e+01 1.0752648395769842e+00
|
||||
27 3.9098603108147572e+00 -1.8759688298395208e+01 7.2506773670471274e+00
|
||||
28 -1.4631015477945336e+01 6.2801033491768763e+00 -9.8799560206646078e+00
|
||||
29 1.0722675266961424e+01 1.2481598596015642e+01 2.6278846486097209e+00
|
||||
...
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 8 Apr 2021
|
||||
date_generated: Mon Apr 19 01:10:13 2021
|
||||
date_generated: Mon Apr 19 08:49:08 2021
|
||||
epsilon: 5e-14
|
||||
skip_tests: gpu
|
||||
prerequisites: ! |
|
||||
|
|
@ -17,83 +17,83 @@ pair_coeff: ! |
|
|||
1 4 lj/cut 1 0.0173205 2.8 8
|
||||
1 5 lj/cut 1 0.0173205 2.8 8
|
||||
2 2 lj/cut 1 0.005 1 8
|
||||
2 3 lj/cut 1 0.01 2.1 8
|
||||
2 3 none
|
||||
2 4 lj/cut 2 0.005 0.5 8
|
||||
2 5 lj/cut 2 0.00866025 2.05 8
|
||||
3 3 lj/cut 2 0.02 3.2 8
|
||||
3 4 lj/cut 2 0.0173205 3.15 8
|
||||
3 5 lj/cut 2 0.0173205 3.15 8
|
||||
4 4 lj/cut 2 0.015 3.1 8
|
||||
4 4 none
|
||||
4 5 lj/cut 2 0.015 3.1 8
|
||||
5 5 lj/cut 2 0.015 3.1 8
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 749.2370315373572
|
||||
init_vdwl: 695.3923515458562
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02
|
||||
2.0701694962880379e+03 2.1161697936676396e+03 4.2064778387649758e+03 -8.5392301766114281e+02 5.8381311611070338e+01 6.7526909503583579e+02
|
||||
init_forces: ! |2
|
||||
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
|
||||
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
|
||||
1 1.3470193899351008e+02 3.9971667505559770e+02 1.4653534158640173e+02
|
||||
2 -2.5920146506056333e-04 -3.7955921659898438e-03 1.6073626919112927e-04
|
||||
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
|
||||
4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00
|
||||
5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01
|
||||
4 -7.8050743980642938e+00 2.1869547823331810e+00 -5.5398195700937443e+00
|
||||
5 -2.3463115265684147e+00 -3.6110080311379984e+00 1.1991043207479338e+01
|
||||
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
|
||||
7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03
|
||||
8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
|
||||
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
|
||||
7 5.8196056725569250e+01 -3.3609532232737348e+02 -1.7179637678770343e+03
|
||||
8 2.2371752997318714e+02 -2.4044581303870338e+01 7.5018536133648945e+02
|
||||
9 -1.9409760262620549e-03 7.2485476558358224e-03 5.8859368216628563e-03
|
||||
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
|
||||
11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00
|
||||
11 -2.3694888595131456e+00 -5.8683646131501845e+00 -9.6273569602169200e+00
|
||||
12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00
|
||||
13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01
|
||||
14 -3.3852721292265100e+00 6.8636181241903504e-01 -8.7507190862499726e+00
|
||||
15 -2.0454999188605286e-01 8.4846165523049883e+00 3.0131615419406708e+00
|
||||
13 8.1017386753150031e+00 -3.2103099553624541e+00 -1.4999876338278073e-01
|
||||
14 -3.3827233651141047e+00 6.8626763970182614e-01 -8.7541119515926020e+00
|
||||
15 -2.2835033173800551e-01 8.4695347876005833e+00 3.0205948609978988e+00
|
||||
16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03
|
||||
17 -4.5334300923766710e+02 3.1554283255882558e+02 1.2058417793481196e+03
|
||||
18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02
|
||||
19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03
|
||||
20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04
|
||||
17 -4.5334049545249684e+02 3.1553975228548006e+02 1.2058468481979494e+03
|
||||
18 -1.4044201506550015e-02 -2.4978926457057571e-02 2.7899849198216014e-02
|
||||
19 5.7908066872909211e-04 2.3580122518177659e-05 9.4432839946607169e-04
|
||||
20 -7.9929144000317922e-04 -8.5923998915859100e-04 9.3688470857894682e-05
|
||||
21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02
|
||||
22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02
|
||||
23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01
|
||||
22 -1.0808832728447032e+02 -2.6193822094038484e+01 -1.6957908491609356e+02
|
||||
23 1.7964458878508086e+02 1.0782095393625858e+02 -5.6305810335528790e+01
|
||||
24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02
|
||||
25 -1.4851489147738829e+02 2.3907118122949107e+01 -1.2485634873166315e+02
|
||||
26 1.1191129453598201e+02 1.8789774664223359e+02 1.2650137204319886e+01
|
||||
25 -1.4851247198601720e+02 2.3908563011127814e+01 -1.2485206982576771e+02
|
||||
26 1.1191155617819715e+02 1.8789792679177191e+02 1.2650470167620387e+01
|
||||
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
|
||||
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
|
||||
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
|
||||
run_vdwl: 719.4432816774656
|
||||
28 -1.8041314710135907e+02 7.7533961534478649e+01 -1.2206952271304674e+02
|
||||
29 1.2861042716162333e+02 1.4952690328401346e+02 3.1216205256769118e+01
|
||||
run_vdwl: 666.4782147617275
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
2.1330153957371017e+03 2.1547728168285512e+03 4.3976497417710170e+03 -7.3873328448298525e+02 4.1743821105367225e+01 6.2788012209191243e+02
|
||||
2.0230459789503245e+03 2.0702509496053467e+03 3.9518738620330496e+03 -8.2693736200387241e+02 7.2394119974104541e+01 6.3708810010786885e+02
|
||||
run_forces: ! |2
|
||||
1 -2.0299419751359796e+01 2.6686193378822901e+02 3.2358785870694004e+02
|
||||
2 1.5298617928491248e+02 1.2596516341409225e+02 -1.7961292655338647e+02
|
||||
3 -1.3353630652439793e+02 -3.7923748696131213e+02 -1.4291839793625775e+02
|
||||
4 -7.8374717836161771e+00 2.1276610789823414e+00 -5.5845014473820624e+00
|
||||
5 -2.5014258630866699e+00 -4.0250131424704385e+00 1.2103512372025625e+01
|
||||
6 -8.0681462887292412e+02 9.2165637136761688e+02 1.0270795806932804e+03
|
||||
7 5.5780279349903594e+01 -3.1117530951561696e+02 -1.5746991292869038e+03
|
||||
8 1.3452983055534955e+02 -1.0064659350255846e+02 3.8851791558207583e+02
|
||||
9 7.6746213883426122e+01 8.2501469877402286e+01 3.3944351200617950e+02
|
||||
10 5.2128033527695618e+02 -5.9920098848285909e+02 -1.8126029815043356e+02
|
||||
11 -2.3573118090915246e+00 -5.8616944550888350e+00 -9.6049808811326240e+00
|
||||
12 1.7503975847822890e+01 1.0626930310560827e+01 -8.0603160272054950e+00
|
||||
13 8.0530313322973104e+00 -3.1756495170399104e+00 -1.4618315664740525e-01
|
||||
14 -3.3416065168069760e+00 6.6492606336082127e-01 -8.6345131440469647e+00
|
||||
15 -2.2253843262374870e-01 8.5025661635348619e+00 3.0369735873081569e+00
|
||||
16 4.3476311264989528e+02 -3.1171086735551455e+02 -1.1135217194927461e+03
|
||||
17 -4.2469846140777202e+02 2.9615411776780638e+02 1.1302573488400678e+03
|
||||
18 -1.8849981672825901e-02 -3.3371636477421286e-02 3.0986293443778724e-02
|
||||
19 3.0940277774413972e-04 -2.4634536455373055e-04 1.7433360008861018e-03
|
||||
20 -9.8648131277150768e-04 -1.0112587134526944e-03 3.6932948773965422e-04
|
||||
21 -7.0490745283106705e+01 -7.9749153581142281e+01 2.2171003384646417e+02
|
||||
22 -1.0638717908920059e+02 -2.5949502163177943e+01 -1.6645589526812256e+02
|
||||
23 1.7686797710735050e+02 1.0571018898885526e+02 -5.5243337084099444e+01
|
||||
24 3.8206017656281247e+01 -2.1022820141992992e+02 1.1260711266189016e+02
|
||||
25 -1.4918881473530885e+02 2.3762151395876515e+01 -1.2549188139143089e+02
|
||||
26 1.1097059498808326e+02 1.8645503634228552e+02 1.2861559677865269e+01
|
||||
27 5.0800844984832011e+01 -2.2296588090685447e+02 8.8607367716323097e+01
|
||||
28 -1.7694190504288861e+02 7.6029945485181912e+01 -1.1950518150242056e+02
|
||||
29 1.2614894925528131e+02 1.4694250820033537e+02 3.0893386672863009e+01
|
||||
1 1.3222884765649096e+02 3.9147464530754542e+02 1.4358022294156322e+02
|
||||
2 -3.0864727869908275e-04 -3.8828117503160744e-03 1.7172318042670622e-04
|
||||
3 -1.3332620470087795e+02 -3.7836092101534376e+02 -1.4242041283928734e+02
|
||||
4 -7.7728646036501301e+00 2.1785693730418103e+00 -5.5299592481691731e+00
|
||||
5 -2.3308414297947593e+00 -3.5861079994724223e+00 1.1943272718268586e+01
|
||||
6 -8.0362787449170855e+02 9.1873908852320062e+02 1.0286784127827473e+03
|
||||
7 5.5811219820327509e+01 -3.1120381969697877e+02 -1.5746114945931058e+03
|
||||
8 2.0944769168608951e+02 -1.6467844308363212e+01 7.2633940157846291e+02
|
||||
9 -1.8576332682468917e-03 7.0788521064532543e-03 5.6952330037911550e-03
|
||||
10 5.1993646731938259e+02 -5.9797705136296099e+02 -1.8137145374090557e+02
|
||||
11 -2.3735947029864999e+00 -5.8227345663909000e+00 -9.5735721932593005e+00
|
||||
12 1.7496750082385656e+01 1.0626428651973894e+01 -8.0588816332352362e+00
|
||||
13 8.0561193459222018e+00 -3.1761461937053199e+00 -1.4721657561379659e-01
|
||||
14 -3.3390327331317540e+00 6.6483212295920502e-01 -8.6379436016166640e+00
|
||||
15 -2.4691219203353357e-01 8.4871512091352503e+00 3.0445957174405320e+00
|
||||
16 4.3476322109548175e+02 -3.1171106479661643e+02 -1.1135217352066604e+03
|
||||
17 -4.2469483753690730e+02 2.9614920041309318e+02 1.1302640053436066e+03
|
||||
18 -1.4041685725000265e-02 -2.4956350669900162e-02 2.7904010910612693e-02
|
||||
19 5.7049372682756931e-04 1.6554736417528457e-05 9.4341990684141492e-04
|
||||
20 -7.8849148841722897e-04 -8.4994368910122327e-04 9.4566031895818034e-05
|
||||
21 -7.0490744649332854e+01 -7.9749153638697052e+01 2.2171003329264727e+02
|
||||
22 -1.0638714881331208e+02 -2.5949537046722948e+01 -1.6645593048575904e+02
|
||||
23 1.7686801069212282e+02 1.0571016567965997e+02 -5.5243360803916154e+01
|
||||
24 3.8206094080913594e+01 -2.1022820935692107e+02 1.1260716750436217e+02
|
||||
25 -1.4918646093941553e+02 2.3763610305920544e+01 -1.2548765023777884e+02
|
||||
26 1.1097085296101896e+02 1.8645520999549970e+02 1.2861892631557549e+01
|
||||
27 5.0800842221321886e+01 -2.2296588391583720e+02 8.8607366497542188e+01
|
||||
28 -1.7694198089845398e+02 7.6029863930484495e+01 -1.1950513646089449e+02
|
||||
29 1.2614880669418112e+02 1.4694230208476219e+02 3.0893567658970003e+01
|
||||
...
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
---
|
||||
lammps_version: 10 Feb 2021
|
||||
date_generated: Fri Feb 26 23:08:56 2021
|
||||
lammps_version: 8 Apr 2021
|
||||
date_generated: Mon Apr 19 08:49:08 2021
|
||||
epsilon: 5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
|
|
@ -15,8 +15,8 @@ pair_coeff: ! |
|
|||
* * python py_pot.LJCutFourMol 1 2 3 4 5
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 769.435514792906
|
||||
init_coul: -127.494586297384
|
||||
init_vdwl: 769.4355147929056
|
||||
init_coul: -127.49458629738443
|
||||
init_stress: ! |2-
|
||||
2.2678521911648518e+03 2.2247029630324569e+03 4.6668446509523028e+03 -7.1863043563709800e+02 6.6980305204573611e+01 6.6425623166019000e+02
|
||||
init_forces: ! |2
|
||||
|
|
@ -49,8 +49,8 @@ init_forces: ! |2
|
|||
27 5.8858131514524516e+01 -2.5934658519982310e+02 1.0378659589349859e+02
|
||||
28 -2.1004851662389484e+02 8.7061736878465183e+01 -1.4131944246679177e+02
|
||||
29 1.5193395589309270e+02 1.7194075642255194e+02 3.8106025733269696e+01
|
||||
run_vdwl: 738.975921529802
|
||||
run_coul: -127.388878149465
|
||||
run_vdwl: 738.9759215298017
|
||||
run_coul: -127.38887814946516
|
||||
run_stress: ! |2-
|
||||
2.2173727908784563e+03 2.1780484935540412e+03 4.3978310588967724e+03 -6.9936430337437957e+02 8.2321786589523725e+01 6.2596079360064653e+02
|
||||
run_forces: ! |2
|
||||
|
|
|
|||
Loading…
Reference in New Issue