forked from lijiext/lammps
100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
|
|
lammps_version: 21 Jul 2020
|
|
date_generated: Mon Aug 10 15:56:55 202
|
|
epsilon: 7.5e-14
|
|
prerequisites: ! |
|
|
atom full
|
|
pair lj/cut/coul/long/soft
|
|
kspace ewald
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
pair_modify mix arithmetic
|
|
pair_modify table 0
|
|
kspace_style ewald 1.0e-6
|
|
kspace_modify gewald 0.3
|
|
kspace_modify compute no
|
|
input_file: in.fourmol
|
|
pair_style: lj/cut/coul/long/soft 4.0 2.5 6.4 8.0
|
|
pair_coeff: ! |
|
|
1 1 0.02 2.5 0.64
|
|
2 2 0.005 1.0 0.64
|
|
2 4 0.005 0.5 0.64
|
|
3 3 0.02 3.2 0.64
|
|
4 4 0.015 3.1 0.64
|
|
5 5 0.015 3.1 0.64
|
|
extract: ! |
|
|
epsilon 2
|
|
sigma 2
|
|
lambda 2
|
|
cut_coul 0
|
|
natoms: 29
|
|
init_vdwl: 0.0869868307797999
|
|
init_coul: 26.4864428259304
|
|
init_stress: ! |-
|
|
-9.1249731153318292e-01 -4.3877814604377434e+00 -3.1965493449598563e+00 1.5303690111499872e+00 -2.6633522920029479e-01 1.1862474435756334e+00
|
|
init_forces: ! |2
|
|
1 2.4618266047458193e-01 -1.5940382283204185e-01 2.4155558227003238e-01
|
|
2 1.2587373850932029e-01 -3.1086105734708708e-01 -3.9047324262793526e-01
|
|
3 -3.0916873457587156e-03 3.9271403557591400e-03 9.9651765169532485e-03
|
|
4 -2.3426637135086047e-02 -8.1547099824937227e-05 -4.5622030716267553e-02
|
|
5 -8.2707462633545364e-02 6.6423051063919034e-02 1.2920676385370332e-03
|
|
6 1.4499775649930524e-01 -4.4588100280615017e-01 -1.8013970031681140e-01
|
|
7 -2.3245247559378984e-02 8.6094350835233757e-02 3.3413715941578892e-01
|
|
8 -2.3952197666733896e-01 5.2904463738824992e-01 1.2080573263293189e-01
|
|
9 2.5060076718488522e-01 -6.7492899232646697e-01 4.2045820528378786e-01
|
|
10 -2.3681443555748527e-02 3.2832366908848915e-02 -4.4683735351083630e-02
|
|
11 -1.1855812995113742e-01 1.3615969534588498e-01 -8.0561752772585357e-02
|
|
12 4.1602792670751687e-01 -8.3263145109828740e-02 2.1991194176357087e-01
|
|
13 1.6047767336155483e-02 -1.6635876713420081e-02 -2.4824906607395784e-02
|
|
14 -1.4256154796361231e-01 4.6258233384598231e-02 -4.3302042420722817e-02
|
|
15 4.7739057339461530e-02 1.9471508707134214e-03 -1.3072877777230024e-01
|
|
16 -3.9283342548712775e-02 -1.1040439854455730e-01 5.6699486568109955e-02
|
|
17 -3.9061378850130118e-01 8.5797065624286728e-01 -7.0932578071344110e-01
|
|
18 8.5212146330866934e-03 4.8420593893541936e-01 -3.4873254041374008e-01
|
|
19 -2.1144305898188220e-02 -2.8987251174401180e-01 3.3660765973885881e-01
|
|
20 -6.3046427794922519e-02 -1.7978003010661606e-01 2.6665057939597281e-01
|
|
21 3.9374535730357089e-02 3.7046537987975325e-01 -4.8103394696804652e-01
|
|
22 -2.6958113185458635e-03 -1.2419152480994021e-01 2.9910542026273873e-01
|
|
23 -1.0100173860966864e-01 -1.8247034601884243e-01 2.5970333402276663e-01
|
|
24 -5.8835572288822330e-02 6.0639529336859066e-01 -3.1554602852243341e-01
|
|
25 3.3443695220869429e-04 -2.7759220302422605e-01 9.7548995925899690e-02
|
|
26 -2.0747595243037077e-02 -3.6446483968192489e-01 1.3298520952659346e-01
|
|
27 -1.7556081111367022e-01 6.6578706971019974e-01 -2.5207147463850749e-01
|
|
28 1.5472943489635349e-01 -3.3071284636771298e-01 1.7192732481352638e-01
|
|
29 7.9294229865242635e-02 -3.3696681975738607e-01 7.7692084065202061e-02
|
|
run_vdwl: 0.0864714816774496
|
|
run_coul: 26.3541936197395
|
|
run_stress: ! |-
|
|
-9.5943500509065494e-01 -4.3931838814803301e+00 -3.1566818906460279e+00 1.5039013339900946e+00 -3.0365435646198807e-01 1.1566928612390874e+00
|
|
run_forces: ! |2
|
|
1 2.4523107562386903e-01 -1.6078569028728237e-01 2.3888244638374972e-01
|
|
2 1.1736624438051382e-01 -3.1162685052999267e-01 -3.8761966142324977e-01
|
|
3 -2.9397469229226845e-03 3.4449773659216186e-03 9.6382943011141982e-03
|
|
4 -2.1733581870825226e-02 9.5402178044510307e-05 -4.6004841478389714e-02
|
|
5 -8.1637510267219243e-02 6.6925991791127043e-02 8.5173798023068827e-04
|
|
6 1.4189806429437651e-01 -4.4079142217864081e-01 -1.7282595371707801e-01
|
|
7 -2.0301280063735605e-02 8.1257685497630808e-02 3.2277925971411670e-01
|
|
8 -2.3176063002636704e-01 5.2671227056062875e-01 1.2053172498561873e-01
|
|
9 2.4851503392872357e-01 -6.8279100291337380e-01 4.2797251627008076e-01
|
|
10 -2.4005564262187033e-02 3.2665494018744010e-02 -4.5205317316130401e-02
|
|
11 -1.1843278168067750e-01 1.3672928500970477e-01 -7.8857426677346534e-02
|
|
12 4.1600468540510127e-01 -8.1764456207382624e-02 2.1996745968645920e-01
|
|
13 1.4754680963957358e-02 -1.7373619613073755e-02 -2.4742031226991913e-02
|
|
14 -1.4295920510708943e-01 4.7017453379342669e-02 -4.1095731310254784e-02
|
|
15 4.9776498137740523e-02 -3.7008089405950011e-04 -1.3337066092899458e-01
|
|
16 -3.9452099323863399e-02 -1.1224129478450499e-01 5.6594683739796946e-02
|
|
17 -3.9249180832888381e-01 8.6969704011923854e-01 -7.1560967522838825e-01
|
|
18 -6.5742744649267340e-03 4.6998380753213276e-01 -3.2849033116391196e-01
|
|
19 2.9847873425093764e-03 -2.7345575965390795e-01 3.4516019021230460e-01
|
|
20 -7.0778812687921133e-02 -1.8121462217481474e-01 2.3808324070557918e-01
|
|
21 4.2629583866925107e-02 3.5412196658243855e-01 -4.7545781642782881e-01
|
|
22 1.1514494215742289e-02 -1.1066279119021936e-01 3.0020943897738017e-01
|
|
23 -1.1773303656546849e-01 -1.8142545543954808e-01 2.5204299074099740e-01
|
|
24 -6.8820300407286955e-02 6.0915783855578642e-01 -3.2115334328347539e-01
|
|
25 1.4340007371772712e-02 -2.7422588777471385e-01 1.1162318382843600e-01
|
|
26 -2.2422836566002184e-02 -3.6755159816117794e-01 1.2917531556408018e-01
|
|
27 -1.8401296920116900e-01 6.7135246775402002e-01 -2.4134247472235965e-01
|
|
28 1.6141537749494994e-01 -3.3249258592595410e-01 1.6748408084762209e-01
|
|
29 7.9625904720364071e-02 -3.4038856261611400e-01 7.0778700966832864e-02
|
|
...
|