95 lines
5.3 KiB
YAML
95 lines
5.3 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 23:09:29 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 coul/long
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kspace pppm/cg
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pre_commands: ! ""
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post_commands: ! |
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set atom 22*23 charge 0.0
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set atom 25*26 charge 0.0
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set atom 28*29 charge 0.0
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set type 5 charge 0.0
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pair_modify compute no
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kspace_style pppm/cg 1.0e-4
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kspace_modify gewald 0.215
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -2.3559062989381017e-02 1.2419746940389836e-01 3.6773919377435460e-02
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2 -4.3312499511010023e-02 -1.2940545786478130e-01 4.2368329334555532e-02
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3 -4.1090511809183392e-03 -1.0551610646304583e-03 1.3306404862247594e-03
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4 4.2446089912588310e-02 -4.9684775272718588e-03 4.3163056794198636e-03
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5 2.3499811890920229e-02 1.1359974734512111e-02 -1.6267450894700483e-02
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6 -1.2310803987491635e-01 1.7901317376486239e-01 1.3544593354232571e-02
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7 1.3496620025025632e-01 -1.8671301247059957e-01 -9.0069245927915487e-02
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8 2.4101811648340676e-01 -2.7047683572299908e-01 1.3424260278590608e-02
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9 -1.6102783211287894e-01 1.5729430747905715e-01 -9.4527005123362547e-03
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10 -5.3104652273768982e-02 5.5389629674367051e-02 8.2227241421613927e-03
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11 -7.0192098361258060e-02 7.5269881462812716e-02 4.7330221051256980e-03
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12 2.2450670464275199e-01 -1.8151230431938342e-01 -3.1196795237860096e-02
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13 -6.5340623980921053e-02 6.4129968234713480e-02 1.0474811967897506e-02
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14 -7.3960847853489248e-02 5.4597432143533693e-02 1.0248471389407203e-02
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15 -7.2643653595137594e-02 3.7893942455697237e-02 1.0500037852995043e-02
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16 -3.4774175911300803e-01 3.2917846221661612e-01 1.6929792420872256e-01
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17 3.3006769938022962e-01 -3.0524410115387501e-01 -1.8497053050694354e-01
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18 5.2708850586643785e-01 5.1243043099600449e-01 -4.4604774441583178e-01
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19 -2.0343614306628427e-01 -2.4454555641856374e-01 2.4778437601078010e-01
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20 -2.1563614663930278e-01 -2.9248454680272057e-01 2.4813586252172637e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -2.3233851129528121e-02 1.2489062958682691e-01 3.7593107220149205e-02
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2 -4.3710079975596269e-02 -1.3007485492125456e-01 4.1619894812024730e-02
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3 -4.1101038516881700e-03 -1.0338456210797354e-03 1.3731944233688245e-03
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4 4.2484854779506219e-02 -5.0431656127991106e-03 4.1314934565403402e-03
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5 2.3495742678794253e-02 1.1293632962832032e-02 -1.6387657253880042e-02
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6 -1.2317200693991601e-01 1.7874967199325814e-01 1.2249260400728630e-02
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7 1.3501732706022634e-01 -1.8680677718515443e-01 -8.8803106734507947e-02
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8 2.4124866998056038e-01 -2.7049039124785290e-01 1.4449282962413320e-02
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9 -1.6119521401868253e-01 1.5726973061502647e-01 -9.8927472116242601e-03
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10 -5.3140691458439991e-02 5.5433621996643180e-02 8.0786078463782746e-03
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11 -7.0237764551324522e-02 7.5387559579610713e-02 4.5441344259602697e-03
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12 2.2474549981791470e-01 -1.8148538859285962e-01 -3.0608244156768657e-02
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13 -6.5402144538209223e-02 6.4114157800569005e-02 1.0310338340444109e-02
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14 -7.4055837126060814e-02 5.4632364273015890e-02 1.0035746055978819e-02
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15 -7.2719679449876867e-02 3.7829512778080589e-02 1.0280821962787632e-02
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16 -3.4787202229918601e-01 3.2963706578663016e-01 1.6865012423506445e-01
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17 3.3017352545586054e-01 -3.0555305535426325e-01 -1.8465603427276994e-01
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18 5.2852873632937447e-01 5.1435455019446552e-01 -4.4360835198012882e-01
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19 -2.0403882873495049e-01 -2.4514901555243634e-01 2.4686890778415291e-01
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20 -2.1644898771347529e-01 -2.9350262356524626e-01 2.4698193124499471e-01
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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