91 lines
5.3 KiB
YAML
91 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 23:09:26 2021
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epsilon: 5e-11
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prerequisites: ! |
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atom full
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pair coul/msm
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kspace msm
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pre_commands: ! ""
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post_commands: ! |
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pair_modify compute no
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kspace_style msm 1.0e-4
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for OPENMP with msm
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input_file: in.fourmol
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pair_style: coul/msm 12.0
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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 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01
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2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01
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3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
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4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02
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5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02
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6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01
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7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
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8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
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9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02
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10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02
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11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02
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12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
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13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02
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14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02
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15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02
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16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01
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17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
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18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01
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19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02
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20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01
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21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
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22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02
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23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02
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24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01
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25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
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26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
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27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01
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28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02
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29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02
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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 -1.2395679232547130e-01 2.0146109106531619e-02 -1.2827365729808804e-01
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2 2.7886755727419794e-02 -3.5343748985890343e-02 1.0575224704522333e-01
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3 -8.1625716027346681e-03 -4.8280853342611387e-04 -5.6177982175900729e-03
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4 4.7257086969317325e-02 5.6839684424246639e-03 2.2777634266735503e-02
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5 4.3963228900686525e-02 2.8319210572596903e-03 1.9581568716000513e-02
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6 8.8542111460945233e-02 3.0663687272810280e-02 1.7623835677487854e-01
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7 -5.0273595956547790e-02 -4.9409712631872479e-02 -1.4541278378595143e-01
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8 1.7228328455862987e-02 -5.4120205381585490e-02 -1.8154834899604852e-01
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9 -1.8485411346972853e-02 2.4302377543661862e-02 9.3708642953056934e-02
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10 -2.0733723484382856e-02 1.6330981289874657e-02 3.1460670609309009e-02
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11 -2.6150839514591746e-02 2.5829754004203991e-02 3.9722511565340235e-02
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12 1.3683195341801987e-01 -4.6496929032343801e-02 -1.2561891227139674e-01
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13 -5.8193952783161113e-02 2.0243309422281770e-02 4.3465650724609249e-02
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14 -4.1278872269097378e-02 1.5532496933615860e-02 3.3394515434061488e-02
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15 -4.1987051617676026e-02 4.5853844307510777e-03 4.0398393863355121e-02
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16 -2.2207024887164900e-01 1.5899349683620562e-01 1.9759979720199139e-01
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17 1.6564040019940926e-01 -1.4064308476091039e-01 -9.9954963656764692e-02
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18 2.9554517271933162e-01 2.1285036802508378e-01 -2.3751859151483867e-01
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19 -1.1535768373316745e-01 -9.8724859420955033e-02 6.3073202014246779e-02
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20 -1.7685479806222060e-01 -1.3828729248251947e-01 1.0929448326376728e-01
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21 3.8967934355535033e-01 -1.9034991050182742e-01 -2.4389765041573847e-01
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22 -2.1209914094730067e-01 1.1729389051786178e-01 5.7400236525319739e-02
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23 -1.5388644254257433e-01 8.3394125813440953e-02 8.8340605318399698e-02
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24 2.1948400481473562e-01 1.9247712275756429e-01 2.0106466883697480e-01
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25 -4.9063599855698650e-02 -7.5615031940232669e-02 -5.3977787588657525e-02
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26 -1.4993706158308714e-01 -1.1244058819478711e-01 -1.1923046114238997e-01
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27 -3.3281163635093119e-01 2.9767190575698314e-02 -1.1185904907137413e-01
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28 2.1299846015761997e-01 -4.0390340379764550e-02 8.7603408024505169e-02
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29 1.5539855333679903e-01 2.1856782655404510e-02 4.1246381941839563e-02
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...
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