95 lines
5.4 KiB
YAML
95 lines
5.4 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/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 msm/cg 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 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02
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2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02
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3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03
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4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02
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5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03
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6 -1.2183707837811819e-01 1.1021614933614868e-01 8.4976234531387793e-02
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7 1.4113774400564663e-01 -1.1309454167721959e-01 -9.7621024708978293e-02
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8 1.9098332827332037e-01 -1.7038437169495149e-01 -7.0528717696915974e-02
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9 -1.2634281349724816e-01 9.7580685222628416e-02 2.7586059016072959e-02
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10 -3.7227528513870740e-02 3.4000589438744747e-02 1.2821885237836126e-02
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11 -4.7187604130568883e-02 4.7054362471864793e-02 1.4123724717292232e-02
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12 1.5935363342172135e-01 -9.9011041353291002e-02 -5.3189687115617931e-02
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13 -4.8661314295324401e-02 3.6378574474538385e-02 1.6331990526451255e-02
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14 -5.1670587450935085e-02 2.8434369312246469e-02 1.4892499425358191e-02
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15 -5.2529892688885652e-02 1.7652304932172073e-02 1.9480893863568292e-02
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16 -2.7239028975183571e-01 2.5159165644314835e-01 1.1068980752736347e-01
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17 2.4384258586378546e-01 -2.2561017266098474e-01 -7.9055930453587428e-02
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18 3.9271909538354588e-01 3.2257764528977328e-01 -2.5211226693753880e-01
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19 -1.7427550285046342e-01 -1.4983923918077546e-01 1.0789288885106534e-01
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20 -1.8928226007050641e-01 -1.9160709381943167e-01 1.1104534952464629e-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 2.9669818820252679e-02 1.0065513159865414e-01 -3.7643697927375382e-02
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2 -6.4048248541941438e-02 -9.9325824303309482e-02 5.9823242563564714e-02
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3 -4.8925019554389487e-04 -2.3918899684539335e-04 -2.0382383977414322e-03
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4 1.9669035440249717e-02 -4.2759020233322457e-03 1.2892231463971063e-02
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5 8.2666838913726514e-03 6.3426985671042792e-03 -1.1969353669726726e-03
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6 -1.2196917689315118e-01 1.1003642650086232e-01 8.4024611165739241e-02
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7 1.4126919573019725e-01 -1.1311777772580714e-01 -9.6632053506698623e-02
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8 1.9120674707788199e-01 -1.7042362790710350e-01 -6.9789900185529788e-02
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9 -1.2650190038327239e-01 9.7582484839959946e-02 2.7264719943312095e-02
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10 -3.7265235353218289e-02 3.4039104045313434e-02 1.2715798234546716e-02
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11 -4.7235409817568977e-02 4.7149413684587159e-02 1.3970904448698755e-02
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12 1.5955587164429449e-01 -9.9010972081224224e-02 -5.2729890399073720e-02
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13 -4.8711405435198890e-02 3.6374850924128219e-02 1.6198604939315912e-02
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14 -5.1745082893613487e-02 2.8459495965303016e-02 1.4717304485897816e-02
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15 -5.2597164027497631e-02 1.7612412019902598e-02 1.9323228956218047e-02
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16 -2.7257401586662433e-01 2.5204538891683859e-01 1.1023010444652910e-01
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17 2.4400175383156192e-01 -2.2594617848845608e-01 -7.8879783666214634e-02
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18 3.9364403358490585e-01 3.2382289128970781e-01 -2.5046438475023980e-01
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19 -1.7468036645977733e-01 -1.5029261299490967e-01 1.0724888165180729e-01
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20 -1.8976913871913864e-01 -1.9234295333362758e-01 1.1029170379874861e-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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