forked from lijiext/lammps
86 lines
5.2 KiB
YAML
86 lines
5.2 KiB
YAML
---
|
|
lammps_version: 30 Jun 2020
|
|
date_generated: Sun Jul 12 19:14:17 202
|
|
epsilon: 5e-13
|
|
prerequisites: ! |
|
|
atom full
|
|
pair coul/wolf/cs
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
pair_modify mix arithmetic
|
|
input_file: in.fourmol
|
|
pair_style: coul/wolf/cs 0.25 8.0
|
|
pair_coeff: ! |
|
|
* *
|
|
extract: ! ""
|
|
natoms: 29
|
|
init_vdwl: 0
|
|
init_coul: -115.714526063965
|
|
init_stress: ! |-
|
|
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
|
|
init_forces: ! |2
|
|
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
|
|
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
|
|
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
|
|
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
|
|
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
|
|
6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
|
|
7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
|
|
8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
|
|
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
|
|
10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
|
|
11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
|
|
12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
|
|
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
|
|
14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
|
|
15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
|
|
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
|
|
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
|
|
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
|
|
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
|
|
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
|
|
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
|
|
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
|
|
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
|
|
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
|
|
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
|
|
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
|
|
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
|
|
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
|
|
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
|
|
run_vdwl: 0
|
|
run_coul: -116.71802082193
|
|
run_stress: ! |-
|
|
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
|
|
run_forces: ! |2
|
|
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
|
|
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
|
|
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
|
|
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
|
|
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
|
|
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
|
|
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
|
|
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
|
|
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
|
|
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
|
|
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
|
|
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
|
|
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
|
|
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
|
|
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
|
|
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
|
|
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
|
|
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
|
|
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
|
|
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
|
|
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
|
|
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
|
|
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
|
|
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
|
|
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
|
|
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
|
|
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
|
|
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
|
|
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
|
|
...
|