125 lines
8.2 KiB
YAML
125 lines
8.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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tags: slow
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date_generated: Fri Feb 26 23:09:10 2021
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epsilon: 5e-06
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prerequisites: ! |
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pair airebo
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pre_commands: ! |
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variable newton_pair delete
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if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
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post_commands: ! ""
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input_file: in.airebo
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pair_style: airebo 3.0 1 1
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pair_coeff: ! |
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* * CH.airebo C H
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extract: ! ""
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natoms: 48
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init_vdwl: -184.951215338583
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init_coul: 0
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init_stress: ! |2-
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9.0890487540552234e-02 5.6086429553227568e-01 2.1197563114732207e-01 1.4104429996380902e-01 1.4152302642812123e-01 9.2650318538687204e-01
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init_forces: ! |2
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1 8.0445098702263997e-03 8.8637342321642477e-03 7.9370914431606456e-03
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2 7.3942077145426480e-04 -1.5836483503449159e-02 1.4455583179877503e-02
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3 -1.8733284429445950e-02 3.0633584100819723e-02 -4.8704635212019239e-03
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4 5.5107808376383179e-03 -9.3517479290550678e-03 5.4116855126747517e-05
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5 1.7335625961861563e-02 -1.3790958304619322e-02 1.7759552343702956e-02
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6 -2.0462842106868809e-03 -1.2419421765559397e-02 1.0506397047082559e-02
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7 -1.5825368937762482e-01 -4.7929841314322691e-01 -2.7555752286490282e-01
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8 7.2556741066172872e-03 -6.2665679124310524e-03 -1.3275912983560631e-02
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9 -1.9888402254035150e-02 -2.4174414683628364e-02 -3.3455936336250644e-02
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10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
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11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
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12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
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13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
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14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
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15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
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16 1.1682520558454540e-02 -3.4803375161147959e-03 3.7313458006501619e-02
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17 1.4492245755486710e-02 -1.3845110766828260e-02 1.6103567776786176e-02
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18 -7.1763609843851842e-03 -3.0161738206889381e-02 4.9477423111201957e-02
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19 1.3278263169619262e-02 -2.1923284934318751e-03 9.8503521559582616e-03
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20 3.6694164712439539e-02 -3.0742875397548356e-03 3.6928879888744472e-02
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21 1.0532660003247417e-02 -2.8766223079886910e-02 2.7300164664698715e-02
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22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
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23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
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24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
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25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
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26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
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27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
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28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
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29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
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30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
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31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
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32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
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33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
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34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
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35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
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36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
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37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
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38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
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39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
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40 1.1118517806702732e-02 1.8481525198274576e-03 4.1777838880835427e-04
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41 3.1170233998653759e-02 -1.5448707079099688e-02 -1.1973868526731797e-02
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42 3.3575265992803185e-03 4.8849463883252463e-03 1.6770888985230834e-03
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43 5.5073880031353672e-03 2.8635891324946736e-02 6.2957963487790831e-03
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44 5.2278697709017604e-03 -5.9205396052392717e-03 -1.1641028263524280e-02
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45 8.2446804237109976e-03 2.2000009725752060e-02 8.2390814628951456e-07
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46 -6.4059561000704031e-04 1.5796469864722801e-02 8.7781880557686095e-03
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47 1.5239882999050557e-02 -3.1268760745643753e-03 1.8994686979097005e-02
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48 9.4124555469617685e-04 2.8313380234794853e-02 1.4160015571855478e-02
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run_vdwl: -184.909469169338
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run_coul: 0
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run_stress: ! |-
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-1.7004513060135343e-01 8.3214504293749170e-01 5.8484143488625218e-01 1.5625759760276972e-01 -6.3405563108599003e-02 1.1836497162460788e+00
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run_forces: ! |2
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1 3.1968010536429267e-02 -1.2884732790134934e-01 -7.3055316825839087e-02
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2 -1.0440064449805800e-01 -1.9966896216231885e-03 -2.2144046666320402e-02
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3 5.8597586931108392e-02 2.5072941938287643e-02 5.9987930764453211e-02
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4 4.0209863382041250e-01 1.4126472925755204e-01 1.1868949323312747e-01
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5 -1.9226594693289298e-01 -1.5049117643415380e-01 -6.8284976548603563e-02
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6 -1.8456710729022174e-01 7.7071918317271976e-02 7.1084993110922309e-04
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7 -5.0526945522017275e-01 -1.2162657266083619e+00 -7.5149216755478898e-01
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8 5.5671480948756596e-02 -6.2457630065793850e-02 3.6683750598605516e-03
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9 8.0658291206973532e-03 -2.1308648132244055e-02 -2.1315606298215304e-04
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10 -7.2724439870013424e-02 2.4235938456589429e-01 2.2163584505166794e-02
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11 3.0556908534798144e-01 1.1995215897668396e+00 6.5498553558875705e-01
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12 1.1069176871387652e-01 -1.3716128296853117e-01 9.1954344341361918e-02
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13 7.0763407612768184e-02 -3.2605811902691756e-01 1.0266974718754414e-01
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14 -1.6160767685985042e-01 2.6330606151604981e-02 -1.3130513186058151e-01
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15 1.2484911344116754e-01 1.7329649880278464e-01 -3.3624708287369083e-02
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16 -1.6207993525627984e-01 6.4618343283096943e-02 -1.4517386698711790e-01
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17 8.0332607793219171e-02 -1.8637784365227728e-02 2.6013965837861124e-02
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18 1.1769561342852561e-01 -1.3921101108657621e-01 1.7616012550235000e-01
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19 2.2405141685224676e-02 -2.1757944461114564e-02 5.1135343746829223e-02
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20 3.4115706904014087e-01 -1.5330230033889341e-02 2.6089432860766756e-02
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21 -3.2455629900214761e-01 1.2020713536500423e-01 5.5356290559332381e-02
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22 -8.6411338080703958e-03 1.0759179248253037e-01 7.7124849437731425e-03
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23 1.8244145641428327e-02 -1.5916841163850084e-02 -6.8262004048871908e-02
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24 -4.6136375962596260e-02 -2.8812006575362554e-02 -7.6689467951676388e-02
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25 -4.2340671304237923e-02 5.7556280461314849e-02 6.9754459904136756e-02
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26 -9.7807355997468759e-02 -9.1727636608371049e-02 2.5849793586968497e-02
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27 2.3404667167986282e-02 -3.7034604812086383e-02 -4.0009713377594604e-02
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28 -1.2170293917314898e-01 1.2575850732960484e-01 -1.4012507030874324e-01
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29 7.4575711204569850e-02 -8.3411325034286526e-02 -1.8370076388071598e-02
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30 1.5037478713518504e-01 -1.2327519766154285e-01 8.4631834325213970e-02
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31 6.4033684164725643e-03 -6.6227112441060122e-03 -1.0299803497344922e-02
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32 -1.3150622126691711e-01 5.2183689859006045e-02 -4.5892537836378124e-02
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33 1.4494349291901024e-01 3.7021938889985215e-02 -7.2048890491273443e-02
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34 1.3594744825725130e-01 1.0547720801018456e-01 2.5423855850036391e-02
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35 -1.4640672445384234e-01 2.6504476724727014e-02 1.4231881636281363e-01
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36 -4.6464648100379299e-02 -4.9541443727783060e-02 -6.6763188613322186e-02
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37 -4.6587432880792329e-01 3.4158933022531687e-02 9.3869044291520612e-02
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38 1.3857105534505579e-01 -5.8154755191060448e-02 -6.2983486068176470e-02
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39 1.4161589227663957e-01 8.9024112934522781e-02 2.4708214699504748e-02
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40 2.1797045929526668e-01 -4.8240457427981449e-02 -9.7344416843980680e-02
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41 -8.1493375869219661e-02 -5.6887943296415049e-02 5.5606126166099765e-02
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42 -6.1255334606703418e-02 5.8351370960536546e-02 -3.8706548985624639e-03
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43 -2.2308880352961483e-02 -1.1234080964486098e-01 -7.5904167187310911e-02
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44 5.3113350117327037e-03 -5.4016012920281064e-03 -1.0334386639022088e-02
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45 8.5410010097374783e-02 1.4291012736811426e-01 1.2736768731921123e-02
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46 -1.9777095464111377e-01 7.9504005038384895e-02 7.1145488805480564e-02
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47 2.2795269965434251e-01 7.1856802346858178e-02 -7.4005003536808084e-02
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48 7.6590028431596610e-02 -1.0075148849111834e-01 8.4854331694748888e-02
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...
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