93 lines
5.3 KiB
YAML
93 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:43 2021
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epsilon: 5e-14
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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 mix arithmetic
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pair_modify table 0
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kspace_style msm 1.0e-4
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kspace_modify compute no
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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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cut_coul 0
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natoms: 29
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init_vdwl: 0
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init_coul: 114.131380823567
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init_stress: ! |-
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-2.4267793355147003e+01 -4.5756717314405336e+01 -4.2967565251969454e+01 5.5703434526209152e+00 -6.0923265664647381e+00 1.1018048876055445e+01
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init_forces: ! |2
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1 2.3169327669671684e+00 -3.2800493988399265e-01 6.5603473378102495e-01
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2 -5.6424652447161196e-02 -3.1396305609590600e+00 -1.5595006425909899e+00
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3 -1.2700244325544559e-02 -9.2560418603622879e-02 4.0737785689419818e-02
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4 3.4781287717113779e-02 4.0994838448027114e-02 -3.4239928231455347e-01
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5 -4.2395908028373730e-01 7.3603815207909984e-01 -1.2739661225669346e-01
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6 1.9757075551378509e+00 -3.4960938952984835e+00 -3.4201638224875590e+00
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7 -3.7518495546373970e-01 5.3993428557565670e-01 4.3601447050423028e+00
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8 -1.7266850086280570e+00 3.9708657316610525e+00 2.8915130874080965e+00
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9 1.8258603130370965e+00 -5.5141845965111562e+00 1.3724848617094874e+00
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10 -2.7392540951455735e-01 4.4765423109594454e-01 -2.8146989002454059e-01
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11 -9.5966465649506960e-01 1.1528003017434036e+00 -6.4309481410254510e-01
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12 3.1819855904906871e+00 -8.6335323805036313e-01 1.5901475464385895e+00
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13 -1.7042162098107971e-01 8.8783737515099811e-02 -1.9529591004959296e-01
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14 -1.1856852995262988e+00 4.7789667006078451e-01 -1.1934090488469334e-01
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15 2.5833470383476725e-01 -1.1906749600476060e-01 -1.0660304047406801e+00
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16 -8.5770053759373377e-01 -2.3622046277448552e-01 2.2531355238160549e+00
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17 -2.4521443131306122e+00 5.8973233724387546e+00 -7.3263772881025035e+00
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18 8.0719125936685143e-01 6.1331715827504327e+00 -9.0265277397151191e+00
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19 1.8459667650141325e+00 -1.3980307324241303e+00 6.2336430840961974e+00
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20 -3.1288246419556232e+00 -4.5655212779672061e+00 4.7507318794992930e+00
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21 2.0306479775722637e+00 5.1315180490906060e+00 -9.8207015722677120e+00
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22 1.7292844789263975e+00 -8.2619000304741674e-01 6.4426326295415564e+00
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23 -4.2559875194969408e+00 -3.7674932837504502e+00 3.9486661254474495e+00
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24 -1.7163479019410495e+00 1.0716416869709157e+01 -5.5167629682913111e+00
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25 3.2240507816108956e+00 -3.5600868521135762e+00 3.6846059064877492e+00
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26 -2.1144772820587079e+00 -7.3303757449138764e+00 1.2129064317090015e+00
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27 -2.5417584601443872e+00 1.1648838626392756e+01 -4.5036469921263809e+00
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28 4.6868038343367324e+00 -5.1092484627949588e+00 3.9981377814736256e+00
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29 -1.6656557300256520e+00 -6.6361744834632246e+00 5.1318676181502421e-01
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run_vdwl: 0
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run_coul: 114.073732191852
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run_stress: ! |-
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-2.4369860466323860e+01 -4.5768876443818435e+01 -4.2913169324790253e+01 5.5285317121469078e+00 -6.1771738134590590e+00 1.0942889304741621e+01
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run_forces: ! |2
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1 2.3180621955283938e+00 -3.2609981574090857e-01 6.5939964218076752e-01
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2 -6.4032196871323638e-02 -3.1424821514471439e+00 -1.5620651293790369e+00
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3 -1.2785166681925465e-02 -9.2867011846349282e-02 4.0653874578113175e-02
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4 3.5863428871473264e-02 4.0897861843014513e-02 -3.4308089672094960e-01
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5 -4.2318069530721597e-01 7.3617025920409984e-01 -1.2804656835436440e-01
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6 1.9715254991723985e+00 -3.4917374060986712e+00 -3.4128661557470630e+00
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7 -3.7302025113238069e-01 5.3593586809586213e-01 4.3483007350658474e+00
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8 -1.7175871841302215e+00 3.9668842346959479e+00 2.8927612548319437e+00
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9 1.8233431096657253e+00 -5.5196894352295809e+00 1.3791831311941298e+00
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10 -2.7432505293593845e-01 4.4724094527867309e-01 -2.8245537320307923e-01
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11 -9.5952936990359672e-01 1.1533366921938331e+00 -6.4162391887289449e-01
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12 3.1818989685273795e+00 -8.6185214608354188e-01 1.5927361289487900e+00
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13 -1.7145797252772163e-01 8.7692112578206749e-02 -1.9554151285637433e-01
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14 -1.1860782136519354e+00 4.7909551948471918e-01 -1.1862402925928710e-01
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15 2.6002809831710583e-01 -1.2125209038344763e-01 -1.0691923535563215e+00
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16 -8.5881767051143232e-01 -2.3637261234227167e-01 2.2530870061915831e+00
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17 -2.4534944316266891e+00 5.9072066381809387e+00 -7.3319737562602141e+00
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18 7.6048419835667402e-01 6.0861663930266818e+00 -8.9856986733331112e+00
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19 1.8828336035073703e+00 -1.3688004104272848e+00 6.2480802290910971e+00
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20 -3.1176107925571772e+00 -4.5466694258715670e+00 4.6957620158083868e+00
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21 2.0402729515061697e+00 5.1070675645358152e+00 -9.8186300672842162e+00
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22 1.7546279409274907e+00 -8.0388343779090066e-01 6.4487299927619581e+00
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23 -4.2901216936185671e+00 -3.7672704604903036e+00 3.9397610232886793e+00
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24 -1.7401520606172627e+00 1.0737923656124469e+01 -5.5375666396680945e+00
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25 3.2640553980230558e+00 -3.5553990949682173e+00 3.7202816093372864e+00
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26 -2.1287365987904998e+00 -7.3544783269669560e+00 1.2013794457614206e+00
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27 -2.5598029041709633e+00 1.1665817614143277e+01 -4.4886021187151250e+00
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28 4.7059345437317637e+00 -5.1155567129463302e+00 3.9973639426381569e+00
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29 -1.6681976811001524e+00 -6.6470248207520717e+00 4.9848716153196510e-01
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...
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