80 lines
5.0 KiB
YAML
80 lines
5.0 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:00 2022
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epsilon: 5e-13
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skip_tests:
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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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-1.4245356938011610e+03 -1.4496493316650424e+03 -3.6144360982532016e+03 8.4840626794792252e+02 2.0318336802442886e+02 -6.0622397695978805e+02
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global_scalar: 15.711521423178128
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run_pos: ! |2
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1 -2.7899546863905123e-01 2.4731857340327181e+00 -1.7290667740231969e-01
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2 3.0296221610252227e-01 2.9517129916957194e+00 -8.5798904387756503e-01
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3 -6.9368802364141247e-01 1.2445115421753310e+00 -6.2281111198650718e-01
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4 -1.5764879647103560e+00 1.4919714415840475e+00 -1.2492069414674947e+00
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5 -8.9434512967440649e-01 9.3651699743494377e-01 4.0191726558257690e-01
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6 2.9454439634452678e-01 2.2724545792543693e-01 -1.2845195053960459e+00
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7 3.4049112903278234e-01 -9.4655678321664549e-03 -2.4634480020857370e+00
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8 1.1644354555804921e+00 -4.8367776650962330e-01 -6.7663643940738027e-01
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9 1.3781717822695918e+00 -2.5332509530017322e-01 2.6864954436590494e-01
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10 2.0186368606042460e+00 -1.4285861423625348e+00 -9.6712491252784183e-01
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11 1.7929137227578726e+00 -1.9875455388406436e+00 -1.8836565352267429e+00
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12 3.0032775230400142e+00 -4.8983022415161337e-01 -1.6190248017342870e+00
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13 4.0448964162126639e+00 -9.0213155122374034e-01 -1.6385398399478515e+00
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14 2.6035151245016883e+00 -4.0874995493201027e-01 -2.6555999074785985e+00
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15 2.9761196776172243e+00 5.6287237454118566e-01 -1.2442626196081918e+00
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16 2.6517373021566577e+00 -2.3957035508393689e+00 3.3389262100618433e-02
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17 2.2311114924744668e+00 -2.1018393228799419e+00 1.1496088522376777e+00
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18 2.1390642573199212e+00 3.0164773560692755e+00 -3.5143984803853900e+00
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19 1.5353246655143720e+00 2.6305911186314508e+00 -4.2455871034736816e+00
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20 2.7649421538935122e+00 3.6818603528430254e+00 -3.9364115785985936e+00
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21 4.9043112657301942e+00 -4.0774268210396798e+00 -3.6200836396129796e+00
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22 4.3665322424286144e+00 -4.2075138112953070e+00 -4.4636587264885614e+00
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23 5.7355405581987764e+00 -3.5789558641907195e+00 -3.8805763324090350e+00
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24 2.0692780332810026e+00 3.1504920436416008e+00 3.1571131300668833e+00
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25 1.3007297593168636e+00 3.2745259354178766e+00 2.5110163874103986e+00
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26 2.5819416446099002e+00 4.0104903120757012e+00 3.2150249624525742e+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 4.7093289825841293e-04 2.6351122778450888e-04 -4.4905093064113717e-04
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2 4.9594625316469964e-04 9.4561370489668111e-05 -5.4581359894048111e-04
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3 3.3306085115754910e-04 2.3224943880673595e-04 -2.3659455671744723e-04
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4 3.3692327392259764e-04 2.1926810694050300e-04 -2.4716631558861373e-04
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5 3.3642542694184180e-04 4.1797578013266372e-04 -1.8011341766654800e-04
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6 2.0926869754934492e-04 2.6449308951570887e-05 -1.0508938983871866e-04
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7 1.4629043007908284e-04 -1.6873376665352296e-04 -6.8354048774366290e-05
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8 1.5844101624224813e-04 3.7728761273997381e-05 -1.9162715667088780e-05
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9 2.1299362072601532e-04 1.6917140529158732e-04 -6.3528165037833598e-05
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10 5.4261629412260376e-05 -9.4655528376821362e-05 1.0511362869146115e-04
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11 -3.2194160796493454e-05 -2.2025095264761673e-04 2.0300202946211041e-04
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12 1.2640586304751833e-04 -2.9851080445664229e-04 -7.9476371818270762e-05
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13 8.4523575162163329e-05 -4.0583135407329152e-04 -4.7551111331733064e-05
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14 9.9954050381288400e-05 -4.2610816481298728e-04 -7.9255633594414740e-05
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15 2.4417481119791087e-04 -2.3521002264675206e-04 -2.4875318161051227e-04
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16 -9.0958138549618100e-06 3.7774817121146141e-06 2.4035199548835590e-04
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17 5.7507224523608950e-05 2.2629217444844056e-04 2.0686920072686990e-04
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18 2.9220264989358538e-04 -6.2478376436791018e-04 8.4222594596602778e-04
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19 2.0572616567796829e-04 -5.0334424271721273e-04 8.4953929443210897e-04
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20 4.1224811789512659e-04 -7.4115205416005016e-04 8.3678612337508636e-04
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21 -1.0671858777656236e-03 -1.1531171045500116e-03 7.3720674900161585e-04
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22 -1.1066511338291651e-03 -1.0433933757601002e-03 7.4544544325707912e-04
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23 -9.7629260480938717e-04 -1.3100872491594619e-03 7.2687284219704522e-04
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24 4.3308126651259090e-04 -6.6527658087322823e-04 8.4451298670663681e-04
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25 4.4565811905441464e-04 -5.1298436273583472e-04 8.5878867884521526e-04
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26 5.9865972692023459e-04 -7.6385263287079232e-04 8.4259943226842524e-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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