forked from lijiext/lammps
106 lines
5.6 KiB
YAML
106 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:19 202
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair lj/cut/tip4p/long
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kspace pppm/tip4p
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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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pair_modify mix arithmetic
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pair_modify table 16
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kspace_style pppm/tip4p 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: lj/cut/tip4p/long 5 2 5 1 0.15 10.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.0 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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qdist 0
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typeO 0
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typeH 0
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typeA 0
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typeB 0
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natoms: 29
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init_vdwl: 584.670383161597
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init_coul: 220.904588455609
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init_stress: ! |2-
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1.4179908194794866e+03 1.6981521517100007e+03 3.8247898490384250e+03 -1.0685165954305710e+03 -2.2301722609703918e+02 7.0678972492750643e+02
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init_forces: ! |2
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1 1.3731384283548081e+02 3.9920027811413058e+02 1.4671535235573168e+02
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2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
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3 -1.4543663391923076e+02 -3.8854700055097300e+02 -1.3922266469593490e+02
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4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
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5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
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6 -8.3044669753026062e+02 9.6003930520948552e+02 1.1483694838125878e+03
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7 5.8135894976125222e+01 -3.3519692238213986e+02 -1.7141558400143274e+03
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8 2.2222305907114117e+02 -1.9487727724318262e+01 7.5254098859086264e+02
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9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
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10 5.2854808762099549e+02 -6.1591056007977613e+02 -1.9340282286619947e+02
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11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
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12 2.4920347175940520e+01 1.6044703559688728e+01 -1.2382381962363933e+01
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13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
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14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
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15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
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16 4.6235900473074264e+02 -3.3129452068302044e+02 -1.1872104839749913e+03
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17 -4.5562419604336907e+02 3.2174933415042017e+02 1.1991777287808720e+03
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18 3.5327098235417681e-01 4.7616027558737439e+00 -7.8715630868265229e+00
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19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
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20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
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21 1.5193589985453577e+00 3.2144199479391911e+00 -6.7582250028542115e+00
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22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
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23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
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24 -1.0905446993217227e+00 6.8024491702255219e+00 -3.6841668240304775e+00
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25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
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26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
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27 -1.5292288657572302e+00 7.3670372933400197e+00 -2.7248019284366976e+00
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28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
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29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
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run_vdwl: 102.179240281819
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run_coul: 221.72043369007
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run_stress: ! |2-
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3.9536844685406197e+02 4.7478735366545340e+02 2.6697778712793865e+02 -3.2473556197508509e+02 -9.3384529246395616e+01 1.1447113568800172e+02
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run_forces: ! |2
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1 3.2379539694040083e+01 8.3517527420396235e+01 3.0446322003427230e+01
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2 -2.6293176067774748e-01 -1.8753559256825343e+00 -6.6074805412350757e-01
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3 -2.3593857200361191e+02 9.7836073260611272e+01 8.4490010947326468e+01
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4 -3.7637798569411851e-01 1.4515335713562016e-01 -2.8559897785164967e-01
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5 -6.8204117043071300e-01 6.2446673118754414e-01 2.7379021833098716e-01
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6 1.0933366022646435e+02 -9.6549048092587924e+01 -1.2841653624074331e+02
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7 4.9593739734408855e+00 -1.0982206357338827e+01 -4.0074341840062111e+01
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8 -1.6165053869904651e+00 3.2404346873061620e+01 1.0398184151912643e+02
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9 1.3998364906824199e+00 -6.8051265118796431e+00 5.7998551394435172e-01
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10 3.9959095810012961e+01 -6.7059878243072802e+01 -8.8447802744729799e+01
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11 -1.0802302719514865e+00 1.1219894748386876e+00 -8.4425247683472560e-01
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12 2.0545804874003100e+01 1.6756506862182029e+01 -1.0147384903004356e+01
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13 -4.0343127361420671e-02 1.7788248239998272e-01 -2.9853580182052586e-01
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14 -1.3513519617740402e+00 4.4595903368860967e-01 -2.6265873012314578e-01
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15 3.1593459896798887e-01 -2.5515203222240529e-01 -1.0797884994466638e+00
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16 5.1256243181143134e+01 -6.6172008507524183e+01 1.2070943382988711e+01
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17 -1.7692905581269478e+01 1.6463320079069746e+01 3.6795635735036896e+01
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18 -1.6194608116032930e-01 4.5570024281493904e+00 -7.3322988040856369e+00
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19 2.3514081526937800e+00 -7.5579018716331670e-01 5.6642935667801204e+00
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20 -2.8597532637256351e+00 -3.9142531545167625e+00 3.6472614532374061e+00
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21 1.4156879408475120e+00 3.1994561323777044e+00 -6.4435674872296671e+00
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22 4.7559002343686556e+00 1.1887791928870963e+00 5.7934241510228901e+00
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23 -6.5791517502191210e+00 -3.9974743969812185e+00 1.1725342766620361e+00
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24 -1.2476217506160352e+00 7.0412610417789230e+00 -3.7704986625434631e+00
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25 5.3901862848597801e+00 -3.4508437671681635e-01 4.2395892090132064e+00
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26 -4.6303631204520315e+00 -6.8134266068066900e+00 -1.0346794667680241e+00
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27 -1.8378773182657191e+00 7.4880773687654925e+00 -2.6847264500512029e+00
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28 6.6966605937639985e+00 -2.2313693477537879e+00 4.2842101037191496e+00
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29 -4.4013595210884091e+00 -5.2116279982831486e+00 -1.6564229411980371e+00
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...
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