94 lines
5.3 KiB
YAML
94 lines
5.3 KiB
YAML
---
|
|
lammps_version: 10 Feb 2021
|
|
date_generated: Fri Feb 26 23:08:50 2021
|
|
epsilon: 5e-13
|
|
prerequisites: ! |
|
|
atom full
|
|
pair lj/expand
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
pair_modify mix arithmetic
|
|
input_file: in.fourmol
|
|
pair_style: lj/expand 8.0
|
|
pair_coeff: ! |
|
|
1 1 0.02 2.0 0.2
|
|
2 2 0.005 0.9 0.05
|
|
2 4 0.005 0.5 0.0
|
|
3 3 0.02 3.0 0.1
|
|
4 4 0.015 2.8 0.2
|
|
5 5 0.015 3.0 0.1
|
|
extract: ! |
|
|
epsilon 2
|
|
sigma 2
|
|
delta 2
|
|
natoms: 29
|
|
init_vdwl: 869.656344368552
|
|
init_coul: 0
|
|
init_stress: ! |2-
|
|
2.6149341679527661e+03 2.4651524709198543e+03 6.9894859705680365e+03 -7.6909378034189785e+02 -1.7265844171013239e+02 1.1086801931546745e+03
|
|
init_forces: ! |2
|
|
1 -4.9878122503810872e+01 2.2872990723855798e+02 3.4368542907127500e+02
|
|
2 1.7586678181764429e+02 1.4471911643287231e+02 -2.0699099182613350e+02
|
|
3 -1.2509984796132211e+02 -3.6790091921700440e+02 -1.3721982779318401e+02
|
|
4 -3.8333838554466113e+00 1.0309454896141763e+00 -2.7266033991472547e+00
|
|
5 -1.2997647212308270e+00 -2.1269491668970559e+00 6.1515390574067021e+00
|
|
6 -9.2366652265389212e+02 1.2326579277667861e+03 2.2678666889538281e+03
|
|
7 1.0284030884984543e+02 -5.6479837727620372e+02 -2.8591441658628451e+03
|
|
8 1.6970785095260220e+02 -1.4669495106664698e+02 3.8219071293117327e+02
|
|
9 9.0007653623391732e+01 9.6946439385339971e+01 3.9831322398687576e+02
|
|
10 5.5237745347693499e+02 -6.2011464450038147e+02 -1.8837198235891518e+02
|
|
11 -1.1643333528721298e+00 -2.9342459063397426e+00 -4.7990707523827840e+00
|
|
12 7.7614996014826803e+00 4.2494162473743833e+00 -3.3242112935925650e+00
|
|
13 3.8716439892399950e+00 -1.5356894123024070e+00 -7.0810874230311738e-02
|
|
14 -1.6390627494405290e+00 3.3036716478669353e-01 -4.2239177272982387e+00
|
|
15 -1.0126374195441018e-01 4.0736008973938738e+00 1.4482318777909229e+00
|
|
16 7.2330855370055008e+02 -5.0765144063530613e+02 -1.9023796622795021e+03
|
|
17 -7.1903028710405056e+02 5.0104340216734545e+02 1.9095845432261774e+03
|
|
18 -1.7150738829017968e-02 -2.7783261522075688e-02 2.4661828851699673e-02
|
|
19 2.7435053972021142e-04 -2.3936983571390328e-06 1.0740403365249039e-03
|
|
20 -6.9924407121760214e-04 -6.7858464787771760e-04 2.3737657840070317e-04
|
|
21 -1.0877422050215735e+02 -1.2327803921619302e+02 3.3921123739052558e+02
|
|
22 -1.6209423673265218e+02 -3.9281781167009385e+01 -2.5430821866532972e+02
|
|
23 2.7086139380036491e+02 1.6256805672942514e+02 -8.4895436190253065e+01
|
|
24 5.3189619644797098e+01 -3.1928260088316540e+02 1.6758174394438498e+02
|
|
25 -2.2206755381100328e+02 3.5748449127831321e+01 -1.8669001511952405e+02
|
|
26 1.6886735000935209e+02 2.8352549096344302e+02 1.9088828192264852e+01
|
|
27 8.0791097396502110e+01 -3.4145820848332988e+02 1.3823799113869208e+02
|
|
28 -2.7341726154320116e+02 1.1750274135971229e+02 -1.8499697414648216e+02
|
|
29 1.9263223000268806e+02 2.2396045020016581e+02 4.6755745272658565e+01
|
|
run_vdwl: 803.724793123497
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
2.5304401272819955e+03 2.3885464610512931e+03 6.2026324553844561e+03 -7.3991414666775518e+02 -9.2728731427343305e+01 9.6357546380783651e+02
|
|
run_forces: ! |2
|
|
1 -4.4893098860429525e+01 2.2746491096886214e+02 3.3238396844234887e+02
|
|
2 1.6869016146051172e+02 1.3891057618737318e+02 -1.9803780910775083e+02
|
|
3 -1.2322894663810673e+02 -3.6054155521471591e+02 -1.3468219384771822e+02
|
|
4 -3.8160323795217863e+00 1.0270324145911112e+00 -2.7205766811127363e+00
|
|
5 -1.2918915927644710e+00 -2.1137832483271835e+00 6.1275016636375081e+00
|
|
6 -8.9170732696783682e+02 1.1336303776228358e+03 1.8341324036472010e+03
|
|
7 9.0209064735254984e+01 -4.7978209578138126e+02 -2.4047457612748985e+03
|
|
8 1.6507130538758162e+02 -1.4125826463012089e+02 3.7429689932223988e+02
|
|
9 8.6448904075000073e+01 9.2980274373559254e+01 3.8245658895390380e+02
|
|
10 5.4145696821895808e+02 -6.0775639664097935e+02 -1.8560787541217596e+02
|
|
11 -1.1668368139077483e+00 -2.9113367935435024e+00 -4.7722931605316647e+00
|
|
12 7.7553657783799705e+00 4.2466142559032791e+00 -3.3990171604209083e+00
|
|
13 3.8475336129608180e+00 -1.5183469523276023e+00 -6.9482230855407029e-02
|
|
14 -1.6156869174742725e+00 3.1965109201768399e-01 -4.1622851657417339e+00
|
|
15 -1.0981786158274637e-01 4.0853306382914027e+00 1.4606814784734348e+00
|
|
16 6.3963970009771799e+02 -4.5023905203314621e+02 -1.6807298578962293e+03
|
|
17 -6.3526018981287336e+02 4.4347993035669845e+02 1.6880582545716725e+03
|
|
18 -1.7139648729061180e-02 -2.7763283498578040e-02 2.4635802167823514e-02
|
|
19 2.6820236541837166e-04 -6.9073836347033328e-06 1.0737875636362001e-03
|
|
20 -6.9061610329794844e-04 -6.7109894834207616e-04 2.3721828176671614e-04
|
|
21 -1.0519650644266801e+02 -1.1847160637230165e+02 3.2791578988361539e+02
|
|
22 -1.5710630193804369e+02 -3.8301287787066798e+01 -2.4591596292922665e+02
|
|
23 2.6229572605300245e+02 1.5678115064858059e+02 -8.1992222423368503e+01
|
|
24 5.5482137873708794e+01 -3.1206838372597048e+02 1.6620799913559264e+02
|
|
25 -2.2024822757568614e+02 3.5144092419408679e+01 -1.8528700813957465e+02
|
|
26 1.6475549189248940e+02 2.7691562464185097e+02 1.9059545260680842e+01
|
|
27 7.7188962159559637e+01 -3.3016053360997910e+02 1.3231132212179759e+02
|
|
28 -2.6334718003703682e+02 1.1322798035510930e+02 -1.7788193665173253e+02
|
|
29 1.8616428455527324e+02 2.1693753810460859e+02 4.5567380792161970e+01
|
|
...
|