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---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
epsilon: 5e-13
prerequisites: ! |
atom full
pair tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
boundary p p f
post_commands: ! |
pair_modify compute no
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 -5.1875059319876482e-01 5.1660852898514097e-02 -5.7568746684221916e-01
2 2.1689992534273889e-01 -2.6058788219741147e-01 4.1798750467672274e-01
3 -3.2123603964927645e-02 -8.8740124548059782e-03 -1.3836110655816162e-02
4 1.5801256389492813e-01 2.1126659375654909e-02 7.8030101326860571e-02
5 1.4630529362834138e-01 7.0541031372980123e-02 1.0367534136208822e-01
6 4.5271336509733173e-01 4.3434073283904712e-01 1.9672609182540585e-01
7 -2.5202832073509374e-01 -4.0972860647817611e-01 -5.1025448731009770e-01
8 -2.7733728801934087e-03 -6.6285305944413486e-01 -4.2259182161309783e-01
9 8.7284510947996261e-02 3.4644067741232221e-01 5.2649415280028289e-01
10 -7.0358238250045405e-02 1.2324438068757468e-01 9.7430764543568638e-02
11 -1.0611397012429427e-01 1.6778028608628817e-01 1.0243492986761592e-01
12 4.7522165036946828e-01 -4.7569230861934814e-01 -3.7620104501978141e-01
13 -1.5084555220571103e-01 1.3477824777242514e-01 1.5530580320476042e-01
14 -1.7331931611645846e-01 1.4489217533438961e-01 1.5187450400216165e-01
15 -1.4457383479163205e-01 1.0191957555196750e-01 1.2647045003724980e-01
16 -4.6380086833284712e-01 5.1725747136642608e-01 1.3944164623658954e+00
17 2.5830539911922701e-01 -4.4001348824516739e-01 -1.6368568925682263e+00
18 7.1711828509507158e-01 1.5135594083235546e+00 -3.0000511375094279e+00
19 -2.6526242862377652e-01 -7.5615232036394919e-01 1.6174668711138471e+00
20 -3.6412116833354524e-01 -6.8003985707517800e-01 1.5219834320490606e+00
21 2.1913962201245335e-01 2.8436767546323427e-01 -1.5830999741451532e+00
22 -1.1342236771135741e-01 -2.1501547367331550e-02 8.1828468024256407e-01
23 -1.3904196539005109e-01 -1.8302644136991242e-01 7.6537752144201421e-01
24 9.9781913572244155e-02 9.7885535038983940e-01 -1.2668572125502537e+00
25 1.3435697022842072e-01 -3.4498868790162351e-01 6.9488200140438949e-01
26 -2.4062268840602163e-01 -6.1062269338471520e-01 5.8807795407966368e-01
27 -6.0379577180174060e-01 9.0922264678215248e-01 -1.6721200413729438e+00
28 4.2997465966368542e-01 -5.0965848067708741e-01 9.0674794598209418e-01
29 2.4583990189455251e-01 -4.3624778607752923e-01 7.9388967726077175e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 -5.1741021308022928e-01 5.2164463970109785e-02 -5.7035795586691229e-01
2 2.1552845355081662e-01 -2.6145885390966006e-01 4.1455932829319120e-01
3 -3.2103136898117973e-02 -8.8506517835662529e-03 -1.3601661681107857e-02
4 1.5813149106431929e-01 2.0998590621170252e-02 7.7085061898295948e-02
5 1.4611782148177443e-01 7.0495101424978557e-02 1.0262211863021993e-01
6 4.5237682723361744e-01 4.3384953789975256e-01 1.9026464391810138e-01
7 -2.5220238048340610e-01 -4.1025291093818367e-01 -5.0478860778438306e-01
8 -1.8080584227147985e-03 -6.6262062885438788e-01 -4.1641859631215317e-01
9 8.6463014670901714e-02 3.4599477171923032e-01 5.2262452042463015e-01
10 -7.0489736534953079e-02 1.2334020200473024e-01 9.6566992716111827e-02
11 -1.0626441695286094e-01 1.6812163421601856e-01 1.0149591994495212e-01
12 4.7577991930135149e-01 -4.7567916757872036e-01 -3.7271573985070183e-01
13 -1.5102820761813157e-01 1.3482444566331483e-01 1.5423678933941967e-01
14 -1.7348673211954843e-01 1.4502141845434144e-01 1.5087187633492033e-01
15 -1.4462875081155377e-01 1.0177069356565076e-01 1.2517182091704590e-01
16 -4.6460162929294996e-01 5.1779385845248271e-01 1.3893654572043623e+00
17 2.5891442131187525e-01 -4.3950548671559936e-01 -1.6317550757697421e+00
18 7.2168431617151652e-01 1.5193451885286362e+00 -2.9893884981487782e+00
19 -2.6652798165736163e-01 -7.5811338734451528e-01 1.6128149463359120e+00
20 -3.6685702835539502e-01 -6.8322050954334113e-01 1.5165955023073157e+00
21 2.1951624771560643e-01 2.7908195130062186e-01 -1.5761953363577819e+00
22 -1.1336951380799791e-01 -1.8808477419676436e-02 8.1504600690354212e-01
23 -1.3925079650238253e-01 -1.8099002366078934e-01 7.6197026590425576e-01
24 1.0040861588721736e-01 9.7605298874640822e-01 -1.2616161159601158e+00
25 1.3326916759186308e-01 -3.4383632694371846e-01 6.9190323110048380e-01
26 -2.4021815268192853e-01 -6.0890409178886584e-01 5.8556538656853796e-01
27 -6.0409904237121848e-01 9.0912495784502378e-01 -1.6654694276801689e+00
28 4.3013936095125799e-01 -5.0934391123833689e-01 9.0325113244229294e-01
29 2.4601612065863304e-01 -4.3639537669310857e-01 7.9029601422825357e-01
...
|
