forked from lijiext/lammps
add test for tabulated manybody styles
This commit is contained in:
parent
efbf9807d1
commit
bb57e90a27
unittest/force-styles/tests
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@ -0,0 +1,155 @@
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---
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lammps_version: 5 May 2020
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date_generated: Wed May 27 12:29:41 202
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epsilon: 5e-12
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prerequisites: ! |
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pair tersoff/table
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: tersoff/table
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pair_coeff: ! |
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* * SiC.tersoff Si Si Si Si C C C C
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extract: ! ""
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natoms: 64
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init_vdwl: -163.150900631379
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init_coul: 0
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init_stress: ! |-
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-5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01
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init_forces: ! |2
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2 2.9602521876147176e+00 -1.0588299237500024e+01 1.1519654700042441e+00
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5 4.1945114341051344e+00 4.0211672993908660e+00 6.4807177213713789e+00
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4 7.6414519558297345e-01 4.0213287923736052e-01 9.4797135442425891e+00
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9 -1.3829119741572150e+01 3.3401097132503921e-01 8.3332674911616689e-01
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11 2.7313064825056337e+00 4.0288498999271312e+00 8.9204006232997397e+00
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13 -1.5858276216676674e+00 -2.3812904172209493e+00 1.2460511885998462e+00
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8 -3.4780834065792208e+00 -4.5196290557007668e-01 -3.4348776679574877e-01
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27 3.1192046243419642e+00 -6.5362165965430741e+00 1.2268967392291725e+00
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12 7.8752077144580763e+00 -7.7186229362459287e+00 -5.2791355687772210e+00
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16 -7.2727160608078663e+00 6.4043845780100694e+00 3.5171680304729906e+00
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17 9.5539908170443351e+00 2.6379662075117647e+00 5.0065379719065648e+00
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18 -3.9214261911691390e+00 -3.3891425704694704e+00 3.2978196749403610e+00
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21 -3.2053627266037932e+00 -9.8463715357577080e+00 1.2907610236217359e+00
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19 5.2750906204378756e-01 -5.0345590564215463e+00 -7.2650068215316805e+00
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29 3.6213713199579916e+00 7.9953291551968046e+00 -2.4577113980133283e+00
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24 4.1068476115479928e+00 7.3847707018820277e+00 2.2530281011135385e+00
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26 9.6129454875876141e-01 4.2613557545514386e-01 -6.2159579949997381e+00
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1 -8.1912855772716675e+00 7.5886846388025908e-01 -1.2625065086707230e+00
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32 7.4385436017189335e+00 4.0458709198292651e+00 -3.4391105099892787e+00
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7 -4.5092073870118954e+00 -7.7672008859314374e+00 -5.4813477436093789e+00
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15 -4.3315594512093547e-02 -6.0171955193131588e-01 -1.0129803574581116e+01
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33 -7.6856665163460098e+00 -5.2818773356933475e+00 4.5261055958856780e+00
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6 6.6450032670391348e+00 -3.3655380833330351e+00 2.4183722566270958e+00
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10 -4.6448815827296821e+00 2.1918982104407707e+00 -4.2071716578675620e+00
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14 6.2686256403136342e+00 2.5996830623680731e+00 -7.3065524129950337e+00
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44 9.0533765946125933e-01 3.1947260234644457e+00 1.2778048261494950e+01
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49 -5.5873863516744358e+00 7.7963295187872799e+00 -5.6221013863655038e+00
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23 7.0209277594565433e+00 -8.2135277331293750e+00 4.8499160246098310e+00
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31 7.3989522015929481e+00 -4.1718648028621477e+00 -8.0313838020621731e-01
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3 1.9949839597681829e-01 3.3201894207855709e+00 -1.2360566140445726e+00
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22 7.4683745828756765e+00 5.0663239468298809e+00 -7.7210768214116170e+00
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30 9.3099714838106973e+00 -4.1373208011398592e+00 2.4544416872471841e+00
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60 -6.2782692138357969e+00 8.1725433314529354e+00 -4.4584611625037285e+00
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35 -2.0808393703756760e+00 -1.0280587687024974e+01 5.1428083196561214e-01
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37 -2.2686155372548118e+00 2.1330864264550597e+00 5.6453366760178820e+00
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41 -5.9518488482655152e-01 2.1158297352137931e+00 8.6147740396231818e+00
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45 -7.2126713192466338e+00 4.8416258879433061e+00 -4.7112137693868412e+00
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36 -8.8187586785729322e-01 9.8685266592413150e+00 -4.8105107805298791e-01
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40 -2.3301714443818611e+00 -3.2758889459093115e+00 -5.7819077673967341e+00
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42 5.9189525707468791e+00 -2.5092320775490315e+00 -5.1879922894811976e+00
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48 -9.3992551194731497e+00 -7.2012846985155203e+00 5.3036186825085387e+00
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53 3.0404144992556801e+00 1.2322928313633699e-01 1.0538754040021310e+01
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51 -1.0615361540829273e+01 -1.1947083105153979e+00 -2.4754943007799026e+00
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57 -3.9058710558507475e+00 1.0936413442669394e+01 2.4938375966696702e+00
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61 -2.3223894968810712e+00 -1.3559331880074218e+01 2.2972606944882779e-01
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52 -1.0276662258817708e+00 1.2386607108895646e+00 2.7416968036121099e+00
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56 -8.4656585326110989e-01 4.2930993591472042e+00 2.5997668721502096e+00
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58 -9.2443565080752883e+00 -2.8306355780794106e+00 4.3004468885981195e+00
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64 5.1027648459718051e+00 5.3292253828779392e+00 -8.7272294951206089e+00
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39 6.2802322550736394e+00 -4.4534589381837577e+00 8.8595160616330659e+00
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43 -3.9578007630386047e-01 1.7159840058827476e+00 1.2478759028161310e+00
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47 4.7419400153756941e-01 2.6437961931182845e+00 9.3458619244678740e+00
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38 -3.1134573696082368e-01 5.3227648841703603e+00 -2.1683518971852513e+00
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25 -3.9318004312455885e+00 -2.5156028374100616e+00 -7.5848697372287823e+00
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46 -7.1816003228107261e+00 6.7619459056569209e+00 3.7605967878206505e+00
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59 6.4468801204955275e+00 6.7385156912896562e+00 -8.2413040694593409e+00
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34 1.4316711932039983e-02 1.9309684074033533e+00 -5.5943779332938215e+00
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50 6.8601878849069884e+00 -2.4660969267234041e+00 -1.6122673342594418e+00
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55 1.1299164497924442e+01 7.6540882276683750e-02 -3.9336190342878180e-01
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28 -6.0383037111862325e+00 -5.1918701774327776e+00 2.9591750241896020e+00
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63 -6.1967090156304634e+00 -4.9695164154437226e+00 -5.2998409073804016e+00
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54 2.1362124519360979e+00 3.4829297698969057e+00 -1.0358432593090363e+01
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20 3.3539449451716496e+00 -3.4278019617537614e-01 5.8115252824167496e-01
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62 3.0207711149550320e+00 -5.7813674257257364e-02 3.7863400433938121e-01
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run_vdwl: -178.058033986288
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run_coul: 0
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run_stress: ! |-
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-5.1394768731412853e+02 -5.0846653160199179e+02 -5.2011513854153361e+02 -8.7883229436386543e+00 5.6457828153841163e+00 4.7063925693300376e+01
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run_forces: ! |2
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2 2.3998487120357463e+00 -1.1947631024354305e+01 1.7251986198303744e+00
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5 3.5224792751936431e+00 4.8564111701585588e+00 9.6179331696942683e+00
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4 3.3347785572465374e+00 1.0397334593442422e+00 8.4324550053413869e+00
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9 -1.1549806305315341e+01 3.3343498697717511e-01 8.9829395072264329e-01
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11 4.4274986064211923e+00 5.6793833478923901e+00 9.4331085728817197e+00
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13 -2.3188554697832462e+00 -1.3290565032582846e+00 2.0742401835202036e+00
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8 -3.3580456698963550e+00 -2.4400667637465290e-03 -1.3620810815360920e+00
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27 3.7275421200222043e+00 -5.2709856078665993e+00 4.4767837754634376e-01
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12 6.1014992011004878e+00 -4.8029899046342139e+00 -3.0355892483172444e+00
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16 -6.7644890708483318e+00 5.9162038704925104e+00 2.8177777892073563e+00
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17 8.5459633198301663e+00 1.6413621151982376e+00 3.9669796408418505e+00
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18 -4.8222891876168532e+00 -4.3708824274261051e+00 3.4937579569867365e+00
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21 -2.7659211894610944e+00 -8.6441355234481865e+00 1.5812466435689063e+00
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19 2.2264463224541462e+00 -2.8733975334529207e+00 -7.8166829931591453e+00
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29 1.5240042016292588e-01 7.2360697725698051e+00 2.2791037638024929e+00
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24 1.2066522542360372e+00 8.3472687716242522e+00 3.1725426610707537e+00
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26 2.5713412068524004e+00 -2.5408002550043456e+00 -7.0385977434330425e+00
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1 -9.2566035348884999e+00 1.0077283504202199e+00 -4.8027801783339070e+00
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32 6.2466840236582701e+00 2.4999913216931047e+00 -2.1641073643855426e+00
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7 -1.8093095036034370e+00 -4.6870632389741917e+00 -7.9986911225867274e+00
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15 -3.5892947760292770e-01 -6.1866493923735444e-01 -1.2154433323458562e+01
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33 -5.9880417986967380e+00 -2.7478931805546631e+00 2.8138567722489123e+00
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6 4.5275108875256000e+00 -4.9224374871203640e+00 3.3528524831601034e+00
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10 -5.5043537244684773e+00 -2.4520398038303037e+00 -1.9605025585455449e+00
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14 5.1178562414224791e+00 1.6515608570444342e+00 -6.0532914619417362e+00
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44 -9.4956184895320117e-01 8.2547135221670487e-01 1.2487365842645433e+01
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49 -3.2036157031172867e+00 5.5662434195554056e+00 -2.7617454643589232e+00
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23 7.8425937035300022e+00 -8.4410864460326405e+00 5.6778064251855405e+00
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31 5.6883358059498450e+00 -9.6341549807637272e-01 -4.2245884323528475e+00
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3 1.7761229185696443e+00 1.9054018879858150e+00 -2.2724102717374479e+00
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22 7.8148804202727495e+00 5.0038217200793857e+00 -7.0422846461300344e+00
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30 7.0113846179699513e+00 -1.8787657129693625e+00 1.4574293534812237e+00
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60 -3.9127677104140677e+00 5.8663584436714515e+00 -2.1774330406300964e+00
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35 -3.5060341733584526e+00 -9.0237098060215768e+00 1.1770654221112442e+00
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37 -5.5405496188611218e+00 4.3460853070738512e+00 8.5790341076662955e+00
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41 -2.6749746281308302e+00 1.0522701742849794e-01 9.7391280556148896e+00
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45 -4.4331175102913996e+00 5.2116495599290911e+00 -6.2695791083891343e+00
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36 -2.5246494643706727e+00 7.0663728535561230e+00 -3.1349307977062026e+00
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40 -2.6475382751305840e+00 -9.6105514528384273e-01 -1.8110660765453432e+00
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42 5.5610943228802574e+00 -2.2468106492546469e+00 -3.4123407480689298e+00
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48 -6.9517319181050343e+00 -7.2112415844753510e+00 7.6606438686829286e+00
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53 3.5579108889862212e+00 -5.2237815190825754e-01 9.3831787574673822e+00
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51 -1.0745364984704796e+01 -2.1284297905694660e+00 -1.3329579329854062e+00
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57 -2.3063688729216909e+00 1.2872297695277920e+01 9.0859036310960128e-01
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61 -4.1017636130215696e+00 -1.2643498990124758e+01 -2.5184011843270957e+00
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52 -2.6515694547782132e+00 -7.3074505448276331e-02 1.1060256600653522e+00
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56 4.5356429306807264e+00 5.0852597474470889e+00 2.1899165642851095e+00
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58 -9.7296681808057723e+00 -1.6561529998497799e+00 3.4072849729092032e+00
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64 3.3020300351577703e+00 3.1627843949473773e+00 -6.8660441174914375e+00
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39 5.4184148388185953e+00 -3.4406000337881224e+00 8.6553968902184817e+00
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43 -9.3652047930018023e-01 9.9796616927878401e-01 1.7812183103345820e+00
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47 1.9858371790970455e+00 -1.4852614449249550e+00 8.4274231441037486e+00
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38 -1.3910399033222542e+00 6.8645625994929125e+00 -4.4200902140846656e+00
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25 -3.6623878162645775e+00 -4.1813758257450804e+00 -7.2968136532147163e+00
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46 -7.3320350700380148e+00 6.8971581770134662e+00 3.8963658146337847e+00
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59 6.8712291462544846e+00 4.5941231523074855e+00 -6.5895924901577025e+00
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34 2.5647817565489164e+00 1.8617523523366026e+00 -9.7172849593190236e+00
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50 4.3053409655962884e+00 -2.3640451738266752e+00 7.4207546641204158e-01
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55 1.0034713945938609e+01 1.0234413969920062e+00 -8.8643316171984998e-01
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28 -3.4154859921828082e+00 -2.3851066028409340e+00 -5.0316223108728408e-02
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63 -3.7332743224945890e+00 -3.4101596176779831e+00 -6.2778891731735511e+00
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54 1.6688888928644392e+00 2.6487643134277210e+00 -1.0427233594443427e+01
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20 3.2796801180628909e+00 -5.3191450367785598e-01 7.7821247928959858e-01
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62 3.5192808374081448e+00 6.4461039498890293e-01 -2.8499472299838891e-01
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...
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@ -0,0 +1,155 @@
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---
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lammps_version: 5 May 2020
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date_generated: Wed May 27 12:26:05 202
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epsilon: 1.0e-12
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prerequisites: ! |
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pair vashishta/table
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! ""
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input_file: in.manybody
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pair_style: vashishta/table 10000 0.2
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pair_coeff: ! |
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* * SiC.vashishta Si Si Si Si C C C C
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extract: ! ""
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natoms: 64
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init_vdwl: -313.692612242023
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init_coul: 0
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init_stress: ! |-
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-1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00
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init_forces: ! |2
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2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01
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4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01
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5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01
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6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01
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7 6.2397126152661786e-01 1.5650439035879338e-01 1.1451277518876657e+00
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8 5.2818534888694846e-01 4.4024010546864212e-01 -2.6801542201014483e-01
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9 -7.0475239554061420e-01 1.4835088189460891e-02 8.0074042537333434e-01
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10 -6.5223535528601728e-01 -7.0165094229987512e-01 -2.1537000776042828e-01
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11 -3.7259483671434857e-01 -2.1888807143282896e-01 5.0838582784480901e-01
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12 5.5059651162410916e-01 -2.0161213237228728e-01 9.4380338298230115e-02
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13 5.3756160332764324e-01 -5.8165243112279463e-01 -3.5020061350045661e-01
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14 -1.5936407475132430e-01 -3.5321096404176933e-01 1.8749553005965522e-02
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15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02
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16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01
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17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01
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27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01
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33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01
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44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01
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3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01
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18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01
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19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01
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21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
run_vdwl: -313.860787111984
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
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|
||||
run_forces: ! |2
|
||||
2 1.3393970551420284e+00 -2.7348631215722752e-01 8.7656003775331692e-01
|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
53 8.3244449885719096e-01 8.5426208281090654e-02 2.2294898130454177e-01
|
||||
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|
||||
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||||
56 -1.0703773816343104e-01 -5.0757761020025316e-01 2.9114207851626195e-01
|
||||
58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01
|
||||
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|
||||
57 -1.0905709388422054e-01 3.2808607558617775e-01 1.2346604726903815e-01
|
||||
61 -1.4935302461803932e+00 -7.9239986965629849e-01 -4.4857034231877757e-01
|
||||
62 -2.1277755172895357e-01 2.1138904089935556e-01 1.6557437926064877e-01
|
||||
63 3.6167814594592884e-01 -7.6209767583855903e-01 6.3677139949544848e-01
|
||||
64 3.3402210463290194e-01 1.9496574167957959e-01 -1.2154160662568430e+00
|
||||
...
|
Loading…
Reference in New Issue