forked from lijiext/lammps
79 lines
4.9 KiB
YAML
79 lines
4.9 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 09:29:53 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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fix rigid/nve
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pre_commands: ! ""
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post_commands: ! |
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variable t_target delete
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fix test all rigid/nve group 2 solute solvent
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |-
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-1.4245356938010630e+03 -1.4496493316651863e+03 -3.6144360982531375e+03 8.4840626794791422e+02 2.0318336802435149e+02 -6.0622397695991776e+02
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global_scalar: 15.7115214231781
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run_pos: ! |2
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1 -2.7899546863889757e-01 2.4731857340328407e+00 -1.7290667740246246e-01
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2 3.0296221610270047e-01 2.9517129916957696e+00 -8.5798904387773733e-01
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3 -6.9368802364133009e-01 1.2445115421754502e+00 -6.2281111198657968e-01
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4 -1.5764879647102630e+00 1.4919714415841832e+00 -1.2492069414675773e+00
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5 -8.9434512967433699e-01 9.3651699743513128e-01 4.0191726558252272e-01
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6 2.9454439634454876e-01 2.2724545792546230e-01 -1.2845195053960661e+00
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7 3.4049112903278611e-01 -9.4655678322095593e-03 -2.4634480020857445e+00
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8 1.1644354555804766e+00 -4.8367776650961408e-01 -6.7663643940736429e-01
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9 1.3781717822695931e+00 -2.5332509530012332e-01 2.6864954436590760e-01
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10 2.0186368606041754e+00 -1.4285861423625910e+00 -9.6712491252777666e-01
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11 1.7929137227577672e+00 -1.9875455388407388e+00 -1.8836565352266459e+00
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12 3.0032775230399946e+00 -4.8983022415176181e-01 -1.6190248017342788e+00
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13 4.0448964162126213e+00 -9.0213155122394928e-01 -1.6385398399478248e+00
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14 2.6035151245016692e+00 -4.0874995493219357e-01 -2.6555999074785932e+00
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15 2.9761196776172660e+00 5.6287237454106087e-01 -1.2442626196082420e+00
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16 2.6517373021565369e+00 -2.3957035508394062e+00 3.3389262100735007e-02
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17 2.2311114924743678e+00 -2.1018393228798926e+00 1.1496088522377799e+00
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18 2.1390642573193248e+00 3.0164773560690969e+00 -3.5143984803853079e+00
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19 1.5353246655137389e+00 2.6305911186311701e+00 -4.2455871034735111e+00
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20 2.7649421538927594e+00 3.6818603528429303e+00 -3.9364115785986051e+00
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21 4.9043112657306356e+00 -4.0774268210394267e+00 -3.6200836396131266e+00
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22 4.3665322424289670e+00 -4.2075138112951516e+00 -4.4636587264886334e+00
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23 5.7355405581991068e+00 -3.5789558641903501e+00 -3.8805763324092997e+00
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24 2.0692780332812601e+00 3.1504920436415342e+00 3.1571131300669530e+00
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25 1.3007297593170202e+00 3.2745259354176830e+00 2.5110163874105687e+00
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26 2.5819416446100352e+00 4.0104903120757118e+00 3.2150249624525613e+00
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27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
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run_vel: ! |2
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1 4.7093289825842822e-04 2.6351122778447077e-04 -4.4905093064114498e-04
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2 4.9594625316470929e-04 9.4561370489625745e-05 -5.4581359894047363e-04
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3 3.3306085115756277e-04 2.3224943880672107e-04 -2.3659455671746167e-04
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4 3.3692327392261439e-04 2.1926810694049314e-04 -2.4716631558863080e-04
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5 3.3642542694186029e-04 4.1797578013264637e-04 -1.8011341766657562e-04
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6 2.0926869754934836e-04 2.6449308951571896e-05 -1.0508938983872182e-04
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7 1.4629043007908084e-04 -1.6873376665350970e-04 -6.8354048774359419e-05
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8 1.5844101624224778e-04 3.7728761274000532e-05 -1.9162715667091917e-05
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9 2.1299362072601795e-04 1.6917140529157899e-04 -6.3528165037841878e-05
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10 5.4261629412252272e-05 -9.4655528376805682e-05 1.0511362869146485e-04
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11 -3.2194160796505001e-05 -2.2025095264758494e-04 2.0300202946211710e-04
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12 1.2640586304750337e-04 -2.9851080445663953e-04 -7.9476371818245541e-05
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13 8.4523575162141496e-05 -4.0583135407328702e-04 -4.7551111331698668e-05
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14 9.9954050381271663e-05 -4.2610816481297622e-04 -7.9255633594383908e-05
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15 2.4417481119789943e-04 -2.3521002264676751e-04 -2.4875318161048533e-04
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16 -9.0958138549712697e-06 3.7774817121341365e-06 2.4035199548835218e-04
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17 5.7507224523607053e-05 2.2629217444844902e-04 2.0686920072685291e-04
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18 2.9220264989358690e-04 -6.2478376436779113e-04 8.4222594596602713e-04
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19 2.0572616567795615e-04 -5.0334424271708381e-04 8.4953929443210246e-04
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20 4.1224811789515093e-04 -7.4115205415990477e-04 8.3678612337509482e-04
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21 -1.0671858777655896e-03 -1.1531171045501079e-03 7.3720674900162972e-04
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22 -1.1066511338291411e-03 -1.0433933757601768e-03 7.4544544325708855e-04
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23 -9.7629260480932688e-04 -1.3100872491595415e-03 7.2687284219706961e-04
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24 4.3308126651255062e-04 -6.6527658087326986e-04 8.4451298670662164e-04
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25 4.4565811905435875e-04 -5.1298436273585293e-04 8.5878867884519347e-04
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26 5.9865972692021269e-04 -7.6385263287081313e-04 8.4259943226841743e-04
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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...
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