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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:55 2021
epsilon: 1.5e-10
prerequisites: ! |
atom full
fix rattle
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute rattle 1.0e-5 20 4 m 4.00794
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
3.9891557115890999e+00 3.7983351717152480e+00 7.6152694943743228e+01 5.7163462651523300e-01 3.0839737670745507e+01 3.0066936263232019e+01
run_pos: ! |2
1 -2.6863205200662160e-01 2.4924200251053037e+00 -1.6940797171640173e-01
2 3.0314855494325726e-01 2.9555142432096928e+00 -8.4661597718762538e-01
3 -7.0471630526135653e-01 1.2320076232474173e+00 -6.3059972306932599e-01
4 -1.5777965340711875e+00 1.4826179820456016e+00 -1.2510232575394136e+00
5 -9.0838614372574067e-01 9.2479324973625643e-01 4.0580653202950134e-01
6 2.4793967906065856e-01 2.8343287430301523e-01 -1.2316652319085841e+00
7 3.4143850947000237e-01 -2.2651528366236746e-02 -2.5292473574049552e+00
8 1.1730749609547400e+00 -4.9001540353149170e-01 -6.4332649946665266e-01
9 1.3845859932368008e+00 -2.4786933347311196e-01 3.0357812296279735e-01
10 2.0524841105948015e+00 -1.4583699771496379e+00 -9.7983952239393757e-01
11 1.7850840352923341e+00 -1.9987544346588606e+00 -1.8998839983899072e+00
12 3.0095045212033247e+00 -4.8782153578035059e-01 -1.6261252340942491e+00
13 4.0351185088311556e+00 -8.8522351740509708e-01 -1.6398224375630548e+00
14 2.6123239686628956e+00 -4.1890190267120403e-01 -2.6495985815028571e+00
15 2.9701534707934725e+00 5.4105345536479910e-01 -1.2389976744608262e+00
16 2.6747027555918970e+00 -2.4124113563394012e+00 -2.3415671532678806e-02
17 2.2153595673079209e+00 -2.0898013762372751e+00 1.1963177401330007e+00
18 2.1369701694435119e+00 3.0158507393675174e+00 -3.5179348311269880e+00
19 1.5355837135166919e+00 2.6255292354443638e+00 -4.2353987776659867e+00
20 2.7727573004750279e+00 3.6923910448253729e+00 -3.9330842457663850e+00
21 4.9040128074584084e+00 -4.0752348173558683e+00 -3.6210314712921452e+00
22 4.3582355554470675e+00 -4.2126119427230533e+00 -4.4612844196479138e+00
23 5.7439382849367417e+00 -3.5821957939146403e+00 -3.8766361296113812e+00
24 2.0689243589978767e+00 3.1513346914192564e+00 3.1550389757754025e+00
25 1.3045351338498816e+00 3.2665125711118623e+00 2.5111855260643079e+00
26 2.5809237403158591e+00 4.0117602606099725e+00 3.2212060529034496e+00
27 -1.9611343131186747e+00 -4.3563411932863181e+00 2.1098293116020814e+00
28 -2.7473562684591109e+00 -4.0200819932508631e+00 1.5830052163456609e+00
29 -1.3126000191565619e+00 -3.5962518039874860e+00 2.2746342468906682e+00
run_vel: ! |2
1 7.7370763703885981e-03 1.5916623177089917e-02 5.0460584330822480e-03
2 6.5186940562006425e-03 6.0087223948100997e-03 -2.7579528931744326e-03
3 -7.3639039999207805e-03 -1.2783111443358818e-02 -3.3210723356919430e-03
4 -5.8962208660568623e-03 -5.9658659155316252e-03 -2.6327244609218236e-03
5 -1.0929657512764205e-02 -9.6585946726249240e-03 -3.0956201839590124e-03
6 -4.0123707366837992e-02 4.7187394112882822e-02 3.6871538264127757e-02
7 9.1133487010599461e-04 -1.0132608633652495e-02 -5.1595915280728183e-02
8 7.0088514431851422e-03 -4.2477252839068919e-03 3.0986345119599783e-02
9 4.6374036922998555e-03 7.0470301756850907e-03 2.8627719728916035e-02
10 3.0611231933355295e-02 -2.7617219870000733e-02 -1.2129568539940891e-02
11 -7.2060626580151164e-03 -9.4599495517301499e-03 -1.1803018293165211e-02
12 1.5103726570079637e-03 -8.6499790408050452e-04 -2.9343732292293413e-03
13 4.0387984545004179e-03 5.5920103447542734e-03 -9.5141435774168603e-04
14 3.7449566583612186e-03 -5.7205267373051458e-03 -4.1285172459609044e-03
15 -1.6192412735192771e-03 -4.5860921043834090e-03 6.6371157403290462e-03
16 1.8683716258419525e-02 -1.3263096088946387e-02 -4.5607321000772597e-02
17 -1.2893753425925242e-02 9.7485795481257100e-03 3.7300775385778646e-02
18 -8.0065894051881104e-04 -8.6270684963651997e-04 -1.4483015146944853e-03
19 1.2452389852680510e-03 -2.5061098313021958e-03 7.2998634573395622e-03
20 3.5930058838403115e-03 3.6938858373569165e-03 3.2322734729320975e-03
21 -1.4689219027528956e-03 -2.7352134530947029e-04 7.0581593448005339e-04
22 -7.0694199260273143e-03 -4.2577148857392598e-03 2.8079115157198279e-04
23 6.0446963222438397e-03 -1.4000131442962716e-03 2.5819754631691500e-03
24 3.1926442964369685e-04 -9.9445591935644600e-04 1.5000033448111914e-04
25 1.3789825021844792e-04 -4.4335889596263511e-03 -8.1808100227326449e-04
26 2.0485904735292599e-03 2.7813359659683385e-03 4.3245727170611618e-03
27 4.5604110580961207e-04 -1.0305524671180935e-03 2.1188063421234097e-04
28 -6.2544520944132998e-03 1.4127711036803850e-03 -1.8429821866102578e-03
29 6.4110628696208052e-04 3.1273432221612541e-03 3.7253671295737062e-03
...
|
