92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:29 2022
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epsilon: 7.5e-14
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair coul/long/cs
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: coul/long/cs 8.0
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pair_coeff: ! |
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* *
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extract: ! |
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cut_coul 0
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natoms: 29
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init_vdwl: 0
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init_coul: 225.82198492718214
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init_stress: ! |-
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-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
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init_forces: ! |2
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1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01
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2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00
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3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02
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4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01
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5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02
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6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00
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7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00
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8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00
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9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00
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10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01
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11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01
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12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00
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13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01
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14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02
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15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00
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16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00
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17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00
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18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00
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19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00
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20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00
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21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00
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22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00
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23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00
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24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00
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25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00
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26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00
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27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00
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28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00
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29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01
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run_vdwl: 0
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run_coul: 225.7722213363616
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run_stress: ! |-
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-2.2878908674571353e+01 -4.2864477977439549e+01 -3.8706315539466445e+01 4.4581274178491608e+00 -6.6094915432451486e+00 9.6124893446999895e+00
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run_forces: ! |2
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1 2.7152007593015330e+00 -3.8536192537578429e-01 3.1354344999384254e-01
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2 -2.4897116372602540e-01 -2.8919675101602169e+00 -1.3238660402923370e+00
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3 1.3593213034846334e-02 -8.4182906714495742e-02 1.4907269633475440e-02
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4 -8.0235611865635464e-02 1.7933539515371154e-02 -2.4193219048823125e-01
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5 -5.3961336352176992e-01 6.6392591500926279e-01 -7.0018006929538495e-02
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6 1.4953386837907496e+00 -3.8784793174634102e+00 -2.5571775970596695e+00
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7 -8.0769837746909878e-02 8.8768806869780859e-01 3.8075200194218226e+00
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8 -1.5603811387543487e+00 4.5308667010389820e+00 2.3676189013049012e+00
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9 1.6239587764628702e+00 -5.8163341281107650e+00 1.4245588122216029e+00
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10 -2.4316682667406447e-01 3.5280687601449534e-01 -2.3605538925181616e-01
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11 -9.0077248850469838e-01 1.0278090378673623e+00 -5.6223510465523951e-01
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12 2.8604610318238275e+00 -4.8095069188029732e-01 1.4303886549746336e+00
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13 -7.4616630252296673e-02 -9.0356764875037347e-03 -1.7768174528529643e-01
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14 -1.0548496969122974e+00 3.5774869428499362e-01 -9.5058666491324384e-02
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15 3.5598744828536261e-01 -2.0223949340616121e-01 -1.0135793725725744e+00
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16 -7.3568664239381787e-01 -5.1206998443041074e-01 1.9209403378171090e+00
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17 -2.4234397848414497e+00 6.1787783955631665e+00 -6.6468941012152927e+00
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18 3.2276197204398049e-01 4.7486535088235806e+00 -7.8459772098462928e+00
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19 2.0275949122801498e+00 -6.9075239741748373e-01 5.5364780787004264e+00
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20 -2.8990670018355376e+00 -3.9654413252180456e+00 4.0720800811883811e+00
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21 1.9107789317003225e+00 4.3524413619285580e+00 -8.9065797982185355e+00
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22 1.8377488179523636e+00 -5.5001193612254962e-01 5.9251664644971260e+00
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23 -4.1558841042105401e+00 -3.3976879903293571e+00 3.4762140942516306e+00
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24 -1.5922221502038949e+00 9.1889641028507310e+00 -5.0412554700332324e+00
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25 3.0927736271807826e+00 -2.9316124731510218e+00 3.4477314956609746e+00
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26 -2.0518020975751390e+00 -6.5022365249517664e+00 9.9964957264261278e-01
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27 -2.0380174094836576e+00 1.0050272902530462e+01 -3.6675987843756177e+00
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28 4.3477601819180736e+00 -4.2390736067799910e+00 3.5462558999706566e+00
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29 -1.9244624072727825e+00 -5.8204512161255186e+00 1.0285634443581056e-01
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...
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