forked from lijiext/lammps
one more test variant for fix setforce
This commit is contained in:
Axel Kohlmeyer
parent
4708cd7e1f
commit
e51bec10a8
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@ -0,0 +1,77 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Sun Aug 9 15:15:21 202
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epsilon: 1e-14
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prerequisites: ! |
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atom full
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fix setforce
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pre_commands: ! ""
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post_commands: ! |
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region half block 0 EDGE EDGE EDGE EDGE EDGE
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fix move all nve
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fix test solute setforce 0.0 0.0 0.0 region half
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input_file: in.fourmol
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natoms: 29
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global_vector: ! |-
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3 30.2599905309868 33.68278530642225 -29.246531241430393
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run_pos: ! |2
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1 -2.7049035247384523e-01 2.4911810898708389e+00 -1.6691641634960069e-01
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2 3.0739674554684748e-01 2.9607811923110940e+00 -8.4973624579030649e-01
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3 -7.0353916519192539e-01 1.2301035175216133e+00 -6.2811850060979157e-01
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4 -1.5818280599335734e+00 1.4837673105082276e+00 -1.2538397846300477e+00
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5 -9.0717031790556124e-01 9.2648976564062635e-01 3.9953566633035209e-01
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6 2.9350779927946186e-01 2.2974390371946465e-01 -1.2827179207187822e+00
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7 3.3997795272945847e-01 -1.0663031909560207e-02 -2.4648556750396611e+00
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8 1.1648999228107455e+00 -4.8538194419221331e-01 -6.7629554485072030e-01
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9 1.3802410900047160e+00 -2.5898507758551664e-01 2.7099996788468578e-01
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10 2.0194285352292209e+00 -1.4274060806987843e+00 -9.6780199739855188e-01
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11 1.7922384975531884e+00 -1.9901625684672659e+00 -1.8898979422949340e+00
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12 3.0051949545921595e+00 -4.9053251763379130e-01 -1.6214600836782489e+00
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13 4.0528782906288381e+00 -8.9431128499547308e-01 -1.6400112165858416e+00
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14 2.6030385373167326e+00 -4.1602882478715481e-01 -2.6633080461170948e+00
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15 2.9669711835025847e+00 5.5698216489676589e-01 -1.2373574916512289e+00
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16 2.6515619929959935e+00 -2.3967113739514225e+00 3.5897467774208235e-02
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17 2.2323103228818271e+00 -2.1015591787320327e+00 1.1508647411842645e+00
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18 2.1369701686610401e+00 3.0158507356865694e+00 -3.5179348303585480e+00
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19 1.5355837135232193e+00 2.6255292349839952e+00 -4.2353987776244075e+00
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20 2.7727573004961963e+00 3.6923910448188275e+00 -3.9330842458397517e+00
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21 4.9040128097611619e+00 -4.0752348192998085e+00 -3.6210314741042802e+00
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22 4.3582355555035459e+00 -4.2126119428105069e+00 -4.4612844198387185e+00
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23 5.7439382850855170e+00 -3.5821957939653286e+00 -3.8766361297559051e+00
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24 2.0689243586287684e+00 3.1513346918425076e+00 3.1550389761993376e+00
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25 1.3045351332139172e+00 3.2665125707733642e+00 2.5111855259275875e+00
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26 2.5809237402965892e+00 4.0117602605909184e+00 3.2212060529312576e+00
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27 -1.9611343134166486e+00 -4.3563411935496905e+00 2.1098293111410187e+00
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28 -2.7473562684439594e+00 -4.0200819932414040e+00 1.5830052163325192e+00
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29 -1.3126000190355391e+00 -3.5962518039701115e+00 2.2746342468355896e+00
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run_vel: ! |2
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1 8.0968238327908306e-03 1.6439353504426914e-02 4.8774271710863440e-03
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
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3 -7.3249068559002473e-03 -1.3819430195421816e-02 -4.7723976289498213e-03
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4 -3.7880669939802302e-03 -6.5262112276744154e-03 -1.0623014289922296e-03
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5 -1.0968756474139221e-02 -9.9481298518413509e-03 -2.8555668881870850e-03
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6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
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7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
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8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
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9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
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10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
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11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
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12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
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13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
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14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
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15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
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16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
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17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
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18 -8.0066124075139065e-04 -8.6271573462520822e-04 -1.4482975502198103e-03
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19 1.2452389135116637e-03 -2.5061107963827616e-03 7.2998638022685452e-03
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20 3.5930058351021075e-03 3.6938856958711494e-03 3.2322734653392029e-03
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21 -1.4689171694079451e-03 -2.7352531109399892e-04 7.0581004713133645e-04
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22 -7.0694198156406830e-03 -4.2577150557698900e-03 2.8079073380301450e-04
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23 6.0446966473130361e-03 -1.4000132185117897e-03 2.5819751444708279e-03
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24 3.1926444029166840e-04 -9.9445445081424041e-04 1.5000138266644348e-04
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25 1.3789768148904548e-04 -4.4335891153916762e-03 -8.1808099807448656e-04
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26 2.0485904659168050e-03 2.7813359700824256e-03 4.3245727588882886e-03
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27 4.5604046194129701e-04 -1.0305531094668544e-03 2.1187977265303768e-04
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28 -6.2544520782408771e-03 1.4127711142458772e-03 -1.8429822149784341e-03
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29 6.4110649875996400e-04 3.1273432160629365e-03 3.7253670337420121e-03
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...
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