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---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
dihedral table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
dihedral_style: table linear 3600
dihedral_coeff: ! |
1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.184256783584
init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02
init_forces: ! |2
1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01
2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00
3 9.1203773212580060e+01 -1.3765900530865244e+02 8.1977349479812418e+01
4 -4.8195100042546727e+01 -8.0451084249021534e+00 6.4747111681716376e+01
5 -6.2251242080533295e+01 2.2803637398534534e+01 -5.3285420895267421e+00
6 9.1265646559106216e+01 1.3743040689865262e+02 -3.9343488033831335e+01
7 -4.7432736093120091e+01 -5.1202947877496094e+01 8.4096202947719512e+00
8 2.2566883016909227e+02 1.6219571012359663e+02 5.7664673263129927e+01
9 -2.0799357954651114e+00 5.0308583175017674e+00 -7.5442843674616533e-01
10 -4.0472227269030174e+02 -4.7265020465440665e+02 -9.9994880868353093e+01
11 3.9893735247972799e+01 2.0808487532188158e+02 -1.3663466833430391e+02
12 6.2491147091194719e+01 7.0245646325825419e+01 1.9568453298435855e+02
13 2.9232948128895806e+01 6.7196393653186874e+01 1.4103425861049234e+02
14 7.2097046578806413e+01 -1.0032480603588586e+02 -3.5673090473056490e+01
15 -1.0059127788938771e+02 3.4055222675821568e+01 -1.0290895713652986e+02
16 -9.2256978542416007e+01 -1.2565565388894508e+02 -6.3113527034307076e+01
17 1.7537714042702783e+02 1.4401690395071046e+02 2.8249184624181567e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.199103735512
run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02
run_forces: ! |2
1 -2.2291107377203105e+01 4.0666970718627333e+01 -9.0497211256380396e+01
2 -7.6875363073287559e+00 3.9737486142840055e+00 -3.7620801734312614e+00
3 9.2103819928191996e+01 -1.3743335232167533e+02 8.2431881459386020e+01
4 -4.8290666517219691e+01 -8.1170776132331781e+00 6.4779991104261541e+01
5 -6.2246983418905813e+01 2.2813785810311227e+01 -5.3751809499241965e+00
6 9.1087481738151070e+01 1.3760819705271160e+02 -3.9500650484032505e+01
7 -4.6891554381909977e+01 -5.0621074446115216e+01 8.3775716071879351e+00
8 2.2268693398316259e+02 1.5891760123847899e+02 5.7199245600838793e+01
9 -1.3435027007714808e+00 5.5949363550589339e+00 -1.0517595721340651e+00
10 -4.0565110153193677e+02 -4.7084401363160805e+02 -9.7618847422734831e+01
11 4.2251495153612957e+01 2.0872309038043886e+02 -1.3675117078222070e+02
12 6.2352820175292266e+01 6.8729440749361473e+01 1.9366789701210121e+02
13 2.9032540154457664e+01 6.7387205615336427e+01 1.4127076790322786e+02
14 7.1580926568596425e+01 -9.9385928393915108e+01 -3.5110636800452511e+01
15 -1.0011174024358218e+02 3.3796455380232061e+01 -1.0280446675457922e+02
16 -9.3357186802666320e+01 -1.2692958041908989e+02 -6.3465822450651899e+01
17 1.7677536158005910e+02 1.4511959491079591e+02 2.8210471959538260e+01
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...
|
