add unit tests for fix qeq/point and fix qeq/shielded
This commit is contained in:
Axel Kohlmeyer
@ -0,0 +1,175 @@
|
||||
---
|
||||
lammps_version: 8 Apr 2021
|
||||
date_generated: Tue Apr 20 14:47:51 2021
|
||||
epsilon: 7.5e-13
|
||||
skip_tests: intel single
|
||||
prerequisites: ! |
|
||||
pair buck/coul/cut
|
||||
fix qeq/point
|
||||
pre_commands: ! |
|
||||
echo screen
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
atom_modify map array
|
||||
units metal
|
||||
atom_style charge
|
||||
lattice diamond 3.77
|
||||
region box block 0 2 0 2 0 2
|
||||
create_box 2 box
|
||||
create_atoms 1 box
|
||||
displace_atoms all random 0.1 0.1 0.1 623426
|
||||
mass 1 28.0
|
||||
mass 2 16.0
|
||||
set type 1 type/fraction 2 0.666667 998877
|
||||
set type 1 charge 0.8
|
||||
set type 2 charge 0.4
|
||||
velocity all create 100 4534624 loop geom
|
||||
post_commands: ! |
|
||||
fix qeq all qeq/point 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no
|
||||
input_file: in.empty
|
||||
pair_style: buck/coul/cut 6.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.0 0.1 00
|
||||
1 2 18003.0 0.2052124 133.5381
|
||||
2 2 1388.77 0.3623188 175.0
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: 106.41860675757
|
||||
init_coul: -129.9140700924124
|
||||
init_stress: ! |-
|
||||
-2.8069812877025680e+02 -4.4806768911794171e+02 -5.0378472147221044e+02 3.9357896002405380e+02 -4.6782123097483543e+02 1.9690042286173212e+02
|
||||
init_forces: ! |2
|
||||
1 7.9125122896296922e+00 -2.1014839690852849e+00 1.0994080971957654e+01
|
||||
2 -8.6188789139298905e+00 -1.8333074427098923e+00 6.9043233196778493e+00
|
||||
3 7.8498612200411868e+00 -2.1754399089581845e+01 -2.8862198492435933e+00
|
||||
4 6.0059474900265855e+00 2.0200604615492711e+01 -3.6502720655785064e+00
|
||||
5 -1.0414088486908696e+01 -1.2032673161543727e+01 -8.1683250459138641e+00
|
||||
6 2.4526971509997360e+00 1.6151940503875748e+00 3.9699353225387135e+00
|
||||
7 1.1484521325651471e+01 2.6251346011917382e+00 -5.0509149729671243e-01
|
||||
8 -8.6634039445313658e+00 -8.3084485039834881e+00 3.9070922142448175e+00
|
||||
9 7.9495750681929742e+00 -9.0507972374486361e+00 -4.4437699190231843e+00
|
||||
10 -1.1184211738488107e+01 -2.0985043628368132e+00 8.0230797778549956e+00
|
||||
11 2.8166289803609963e+01 -2.6396601038400636e+01 -7.0398077372607645e+01
|
||||
12 1.8384817166363799e+01 4.9304421068745743e+00 -1.8773815008331542e+01
|
||||
13 -8.5901832560112172e+00 -1.1830174021232128e+01 1.0687567118271307e+01
|
||||
14 -2.7556923264654802e+00 1.7745847764979608e+00 -9.2066420206368988e+00
|
||||
15 4.6735302548764643e+00 -3.2709618690940427e+00 -2.0693142194244816e+00
|
||||
16 -6.0547965516444906e+00 -2.2600378957272116e+00 3.2677368381468008e-01
|
||||
17 -9.1378380656225406e+00 1.1908878845184031e+01 -1.7535407559841292e+00
|
||||
18 -1.2710024935571287e+00 -1.8390249623807247e+00 -5.0661022351703764e+00
|
||||
19 4.7508234682845059e+00 -4.7660218202653398e-01 1.9578845982916517e+00
|
||||
20 -2.4044494501312546e+00 1.3188349248766018e+01 -4.2723195450669484e+00
|
||||
21 2.5545939677742822e+00 -7.6599926401155196e+00 -1.9913355105865760e+00
|
||||
22 -1.2721065348405212e+01 2.2605336717084196e+01 -4.7468563523008402e+00
|
||||
23 2.4611421112071081e+00 -1.4649327715865049e-01 3.5863258472083799e+00
|
||||
24 -4.3893602786163104e+00 2.1969519282498890e+01 4.4720052177174487e+00
|
||||
25 2.0238917888202160e+01 -1.5707849435118018e+01 5.7119813878581205e+00
|
||||
26 -1.2244546012542273e+01 8.7637388770168165e+00 1.1554289778536326e+01
|
||||
27 2.6315583772500917e+00 5.2366381109035203e+00 5.6567854473912291e+00
|
||||
28 1.6069342319200945e+01 2.2379145739762505e+00 1.2146106338402367e+01
|
||||
29 1.6156898389873891e+01 -1.3554238523505591e+01 -9.1896135574796052e+00
|
||||
30 -8.4056006337974853e+00 7.0469844075145707e+00 6.3110771274676658e+00
|
||||
31 -1.3273848195602289e-01 -6.8307139969335129e+00 7.6340671688916251e-01
|
||||
32 -3.5499992242635152e+01 1.6857356356036899e+01 5.1954595281751772e+01
|
||||
33 -1.5976858206617210e+01 -2.1986638912202295e+01 1.5916728791281200e+01
|
||||
34 9.9892552480335084e+00 2.4910832782965171e+00 -3.5317186985424054e+00
|
||||
35 7.0710369156676450e+01 -3.5579041343629925e+01 -5.3907803084513858e+01
|
||||
36 -5.7367330604749455e+01 -7.0169041999492791e+01 7.3977418913261829e+01
|
||||
37 5.5359814356241074e+01 7.2104773934571938e+01 -6.4062698737301162e+01
|
||||
38 7.3137814516005992e+00 -6.9993845661823428e+00 -4.9786686785484031e+00
|
||||
39 2.1766057858052013e+00 2.6649010324053237e+00 -5.5648981412947700e+00
|
||||
40 -8.6278470191715790e+00 -6.1938287573923239e+00 -5.3007116622920181e-01
|
||||
41 -2.1876614204878253e+00 -4.9711482834141876e+00 2.1023653625053651e+00
|
||||
42 6.7356638591944380e+00 2.3811284335916083e+00 -2.6936658473425106e+00
|
||||
43 -4.8166095077507318e+00 9.0096363628437235e+00 -3.5021097239659325e+00
|
||||
44 4.5856314854049890e-01 -6.4502158514658676e+00 -2.2547412879230078e+00
|
||||
45 -1.4050653828419732e+00 -2.7741840518241623e-01 5.9455907460299153e+00
|
||||
46 1.7068092414266975e+00 3.0134108012937979e+00 -7.3633262984858643e+00
|
||||
47 -8.5993680232001868e+00 3.9482405710461826e-02 -7.4020141073315715e-01
|
||||
48 -1.4797111864775530e+02 9.0978008317055270e+01 8.8422607641864516e+01
|
||||
49 1.2110838856400735e+01 1.0210083421020201e+01 -1.7064250014241885e+01
|
||||
50 1.5673894480674800e+01 4.2472425008217618e+00 2.3874134866435037e-01
|
||||
51 -1.0755978881146193e+03 9.4584826950708475e+02 -1.2161507490133176e+03
|
||||
52 1.5238648316158450e+01 -1.4713914840395454e+01 1.0700180235730782e+01
|
||||
53 1.0832818442423763e+03 -9.4512225095469830e+02 1.2182464933546009e+03
|
||||
54 -1.2715521453452059e+00 1.0003156043833941e+00 -4.7435368103541586e+00
|
||||
55 -1.2828505786775382e+01 2.4021051786462557e+01 -1.1214232355595612e+01
|
||||
56 -7.6186543306062049e+01 2.6038364737554620e+01 4.6298155917897482e+01
|
||||
57 1.0443716577117205e+02 3.6009056789261075e+02 2.1380802968687473e+02
|
||||
58 -9.1275826241798370e+00 -1.3245000554098924e+01 -8.7148296348715926e-01
|
||||
59 1.2840492718836813e+02 -1.0559491971264805e+02 -6.6237876488606588e+01
|
||||
60 -2.1677737255323635e+00 -1.1892793887650410e+00 -8.1033360541735249e+00
|
||||
61 -1.2148578617098147e+02 -3.5657463872647236e+02 -2.0401151842776562e+02
|
||||
62 -2.7445863145191973e+00 1.2181869352734287e+01 6.0139221094528885e+00
|
||||
63 -7.8700771372090834e+00 -3.1538926482273300e+00 1.0493868436023858e+01
|
||||
64 2.5378792969187284e+01 3.2092052615283109e+01 -1.6443232536994536e+01
|
||||
run_vdwl: -1745.867185907274
|
||||
run_coul: -134.07506093090166
|
||||
run_stress: ! |-
|
||||
-4.5872997550021264e+03 -3.9988755027842894e+03 -6.1188498400678936e+03 4.1760773642646591e+03 -5.3312812896810128e+03 4.4665905499115461e+03
|
||||
run_forces: ! |2
|
||||
1 7.9285352946497758e+00 -2.1027294435031489e+00 1.1086825816163195e+01
|
||||
2 -8.5419611035054892e+00 -1.8545741670495524e+00 7.0079173935199286e+00
|
||||
3 8.4201002043041484e+00 -2.3236585201563706e+01 -3.5619050765611897e+00
|
||||
4 5.8244272716577141e+00 2.0336700262604413e+01 -3.7991301665341801e+00
|
||||
5 -1.0597147068623588e+01 -1.2052626644608324e+01 -8.3616620515931093e+00
|
||||
6 2.3454925059969298e+00 1.9423650844033959e+00 4.1282352821875090e+00
|
||||
7 1.1498130683730052e+01 2.7037305516932548e+00 -4.3590618591979624e-01
|
||||
8 -8.7055079862119680e+00 -8.2080543611619063e+00 3.8502610802694401e+00
|
||||
9 7.8905280043672006e+00 -9.1748249725951716e+00 -4.3595650830599473e+00
|
||||
10 -1.1214544607539489e+01 -2.0450291190922241e+00 8.0819592940862215e+00
|
||||
11 3.1110360595812111e+01 -3.0379448305557091e+01 -8.0086245459647699e+01
|
||||
12 1.8159177163415904e+01 4.8329111811515117e+00 -1.8760362770452407e+01
|
||||
13 -8.3967367015110703e+00 -1.1826424656028374e+01 1.0490586963619998e+01
|
||||
14 -2.7403143901237863e+00 1.5146525228727186e+00 -9.5102191320553011e+00
|
||||
15 4.6084095676492058e+00 -3.2455057110391716e+00 -2.0076394841639451e+00
|
||||
16 -5.9971213141367166e+00 -2.1400797487747161e+00 3.8635660450105780e-01
|
||||
17 -9.2777494354866672e+00 1.1929670372837402e+01 -1.5781112010078653e+00
|
||||
18 -1.2640996234737609e+00 -1.8706861715670353e+00 -5.0907920358459542e+00
|
||||
19 4.7710267464485367e+00 -4.0988795718884213e-01 1.9972858346581028e+00
|
||||
20 -2.2378279249288067e+00 1.3107343895216937e+01 -4.2428037955197233e+00
|
||||
21 2.5289893324335391e+00 -7.6558240340245325e+00 -1.9069419539704020e+00
|
||||
22 -1.2728255711560161e+01 2.2449803210470662e+01 -4.4375794812338860e+00
|
||||
23 2.2126988647283259e+00 -1.9107846463909647e-01 3.6978572940177510e+00
|
||||
24 -4.9407746531577494e+00 2.3427146491434673e+01 5.0673415871481255e+00
|
||||
25 2.0382651093146954e+01 -1.5777195827352591e+01 5.8844240401473211e+00
|
||||
26 -1.2179841258863439e+01 8.7610073871936400e+00 1.1530406923973768e+01
|
||||
27 2.6588676610969855e+00 5.1896378052166741e+00 5.6387483053555902e+00
|
||||
28 1.5666189299730341e+01 1.6249815489114361e+00 1.1769883127324578e+01
|
||||
29 1.6154781213323030e+01 -1.3566033536379088e+01 -9.1472138878710076e+00
|
||||
30 -8.3472695417921603e+00 7.0562388858473168e+00 6.3337664999339882e+00
|
||||
31 4.5583726078147091e-02 -6.8079173592470026e+00 8.8191267004599450e-01
|
||||
32 -3.7970235777293169e+01 2.1379327045743118e+01 6.2117682066075531e+01
|
||||
33 -1.6353741251628691e+01 -2.2709420959741056e+01 1.6304846015441370e+01
|
||||
34 9.9972886088735162e+00 2.2643391331974536e+00 -3.4550103310401896e+00
|
||||
35 7.6455556546064358e+01 -3.7809722812169873e+01 -5.8409719550108399e+01
|
||||
36 -6.9348410375051216e+01 -8.5084762326803883e+01 8.7066878049116482e+01
|
||||
37 6.7398486015543440e+01 8.6977799607188729e+01 -7.7261561475806531e+01
|
||||
38 7.3284526937033183e+00 -7.6017536517090827e+00 -4.4692146119773133e+00
|
||||
39 2.2039881666125036e+00 2.6712481163988575e+00 -5.4998118879989439e+00
|
||||
40 -8.1920739102716507e+00 -5.6013665505583772e+00 -6.3906324471289055e-01
|
||||
41 -9.6914424345020511e-01 -3.6895968531383003e+00 1.1100392846951848e+00
|
||||
42 6.4344379128480211e+00 2.8919317863081786e+00 -2.0533867506787638e+00
|
||||
43 -4.8969216688076900e+00 8.9173540382237473e+00 -3.4262725785712571e+00
|
||||
44 3.9812820211199523e-01 -6.4925904498103826e+00 -2.2914632965466297e+00
|
||||
45 -1.1701379586492111e+00 -6.8534375447769547e-01 5.2141786324779167e+00
|
||||
46 1.7082488047076678e+00 2.9689192858013040e+00 -7.3986980836820644e+00
|
||||
47 -8.4162004926885050e+00 -1.1549845996840341e-01 -6.9949420861709011e-01
|
||||
48 -1.7140102399704551e+02 1.0954749031941631e+02 1.0215589866028962e+02
|
||||
49 1.2958089986488774e+01 1.0763913519899868e+01 -1.6248816454541608e+01
|
||||
50 1.4518431826929746e+01 5.0424709064095214e+00 5.3597634284364259e-02
|
||||
51 -1.4015254817893208e+04 1.2504756770641432e+04 -1.5967183598544239e+04
|
||||
52 1.5420056645525479e+01 -1.4998517432233239e+01 1.0961481290482833e+01
|
||||
53 1.4023035080488416e+04 -1.2504964789519170e+04 1.5967622019398565e+04
|
||||
54 -1.2443556258779074e+00 1.1935781697358863e+00 -4.7574145417182354e+00
|
||||
55 -1.3066707495598941e+01 2.3943248755492228e+01 -1.1562546476831322e+01
|
||||
56 -8.3304235816705628e+01 2.6818208086831827e+01 5.1686194842892000e+01
|
||||
57 1.5120792842525938e+02 5.1705018806557780e+02 3.0849363663112024e+02
|
||||
58 -9.2125676676377548e+00 -1.1733522325859413e+01 1.8639253510409390e-02
|
||||
59 1.5201721677305994e+02 -1.2328671257917705e+02 -8.0267873143196880e+01
|
||||
60 -2.1359354701455682e+00 -1.0122954230610202e+00 -7.9908260633230173e+00
|
||||
61 -1.6847550389189405e+02 -5.1524925258885060e+02 -2.9923087564684147e+02
|
||||
62 -2.7864227120115106e+00 1.2259886975143148e+01 5.9379812236948695e+00
|
||||
63 -7.9097586153187249e+00 -3.2603634511507762e+00 1.0417329010466950e+01
|
||||
64 2.5990005859488274e+01 3.2517151166598666e+01 -1.6862446054183820e+01
|
||||
...
|
||||
@ -0,0 +1,175 @@
|
||||
---
|
||||
lammps_version: 8 Apr 2021
|
||||
date_generated: Tue Apr 20 14:48:00 2021
|
||||
epsilon: 7.5e-13
|
||||
skip_tests: intel single
|
||||
prerequisites: ! |
|
||||
pair buck/coul/cut
|
||||
fix qeq/shielded
|
||||
pre_commands: ! |
|
||||
echo screen
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
atom_modify map array
|
||||
units metal
|
||||
atom_style charge
|
||||
lattice diamond 3.77
|
||||
region box block 0 2 0 2 0 2
|
||||
create_box 2 box
|
||||
create_atoms 1 box
|
||||
displace_atoms all random 0.1 0.1 0.1 623426
|
||||
mass 1 28.0
|
||||
mass 2 16.0
|
||||
set type 1 type/fraction 2 0.666667 998877
|
||||
set type 1 charge 0.8
|
||||
set type 2 charge 0.4
|
||||
velocity all create 100 4534624 loop geom
|
||||
post_commands: ! |
|
||||
fix qeq all qeq/shielded 1 6.0 1.0e-20 20 ${input_dir}/param.qeq2 warn no
|
||||
input_file: in.empty
|
||||
pair_style: buck/coul/cut 6.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.0 0.1 00
|
||||
1 2 18003.0 0.2052124 133.5381
|
||||
2 2 1388.77 0.3623188 175.0
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: 106.41860675757
|
||||
init_coul: -92.45424973362312
|
||||
init_stress: ! |-
|
||||
-2.6904173108770976e+02 -4.3428982773044442e+02 -4.9175916018347112e+02 3.9566088371930806e+02 -4.7262515517192719e+02 1.9591432292647838e+02
|
||||
init_forces: ! |2
|
||||
1 7.9141417235740947e+00 -1.6575050231777215e+00 1.1247124417953305e+01
|
||||
2 -8.1950643733925208e+00 -1.6928876509873696e+00 6.6818350912540652e+00
|
||||
3 7.5215990692204731e+00 -2.1745595057982086e+01 -3.1301184475253381e+00
|
||||
4 5.3917119324179188e+00 1.9732178742296160e+01 -3.7725042521095493e+00
|
||||
5 -1.0136647320370246e+01 -1.2048794925281427e+01 -8.4425399256150335e+00
|
||||
6 2.4664525420347161e+00 1.5156953299620182e+00 3.7546365998324012e+00
|
||||
7 1.1539561031557810e+01 2.5652090902711979e+00 -4.3086648609162537e-01
|
||||
8 -8.0662635175834705e+00 -8.3166158318636221e+00 4.2929691537457746e+00
|
||||
9 7.8771720152697613e+00 -9.0024422542616396e+00 -4.5409532537229280e+00
|
||||
10 -1.0964825127320315e+01 -1.7834328756310320e+00 7.8305203967741654e+00
|
||||
11 2.8042061526336870e+01 -2.4878965644063260e+01 -6.9143265780487837e+01
|
||||
12 1.8495615121211895e+01 4.3133827818564443e+00 -1.7691034897981336e+01
|
||||
13 -8.4399728839306629e+00 -1.1518157999367906e+01 1.0295637396842004e+01
|
||||
14 -2.7480646564437472e+00 1.8734968257465416e+00 -9.0973470213750058e+00
|
||||
15 4.0225295371995529e+00 -4.0872787545152063e+00 -2.9384778611873470e+00
|
||||
16 -5.9650138797306003e+00 -2.3087379423335772e+00 6.8308131661998561e-02
|
||||
17 -9.1908442946528215e+00 1.1751276661643065e+01 -1.8408085151683529e+00
|
||||
18 -1.3137718308179736e+00 -1.9012430640012012e+00 -5.1139666908059747e+00
|
||||
19 4.4549255890758639e+00 -4.3939817417280941e-01 2.1886643387097751e+00
|
||||
20 -2.0319203048741077e+00 1.2653408558732941e+01 -4.9917805891989406e+00
|
||||
21 2.4950515142199343e+00 -7.8536749191430131e+00 -1.8304140855930795e+00
|
||||
22 -1.2859663801965809e+01 2.2730915732234180e+01 -4.9479217011461092e+00
|
||||
23 2.5459383618018023e+00 -2.9828026430000509e-01 3.4194490946030140e+00
|
||||
24 -4.3638180485752436e+00 2.2376710173772068e+01 4.7532741402407801e+00
|
||||
25 2.0836667788518888e+01 -1.6344888313048909e+01 5.6211876341385709e+00
|
||||
26 -1.2607606955151248e+01 9.1008974375965153e+00 1.2019343399635865e+01
|
||||
27 2.1952885206072059e+00 5.0665486907574895e+00 5.5237917166507362e+00
|
||||
28 1.6488561582105199e+01 2.4906410951101425e+00 1.2426653974121137e+01
|
||||
29 1.6251639920278514e+01 -1.4165524718233035e+01 -9.5519013725891924e+00
|
||||
30 -8.5665322777305750e+00 6.5330097528312958e+00 6.7385937277364834e+00
|
||||
31 -1.6266027468958288e-01 -6.6886609738962113e+00 8.8566519040115255e-01
|
||||
32 -3.5245474890368847e+01 1.6495014756334484e+01 5.1078937232184522e+01
|
||||
33 -1.5987226674008781e+01 -2.1890093847568011e+01 1.6032979914514094e+01
|
||||
34 9.8711439787861472e+00 2.5536945969673872e+00 -3.3348635269507474e+00
|
||||
35 7.0807263895311777e+01 -3.5539168497154421e+01 -5.3725574081330656e+01
|
||||
36 -5.6877142152340149e+01 -6.9366823927578849e+01 7.2994971999025935e+01
|
||||
37 5.4660108324736413e+01 7.1291615544338143e+01 -6.3759392720711894e+01
|
||||
38 7.0743366174130307e+00 -7.6487647563486689e+00 -4.6878237559766189e+00
|
||||
39 2.0381847012670646e+00 2.6755672967675741e+00 -5.2811442194348039e+00
|
||||
40 -9.0185944759842691e+00 -5.7604357452722770e+00 -3.4337610522422546e-01
|
||||
41 -2.7088447313443842e+00 -5.2782133055992473e+00 1.7885966807060194e+00
|
||||
42 6.7732857687967325e+00 2.3205919970957725e+00 -2.4010131075334322e+00
|
||||
43 -4.5927233661860249e+00 9.0529486933975445e+00 -3.6577320776925335e+00
|
||||
44 2.8749921571080672e-01 -6.1319691267726260e+00 -1.7739459946345322e+00
|
||||
45 -1.1845421822047435e+00 -1.2989558081946262e-01 5.4900076955978339e+00
|
||||
46 1.3601159060680870e+00 3.5799207177313330e+00 -7.6189436341957544e+00
|
||||
47 -8.1337841515165614e+00 -1.2629496960863673e-01 -8.8562060415993760e-01
|
||||
48 -1.4860155650493951e+02 9.0963206813737870e+01 8.8856904799540899e+01
|
||||
49 1.2639152627450446e+01 1.0359532596352693e+01 -1.7242867911828036e+01
|
||||
50 1.5521880865901194e+01 4.2868543946915896e+00 3.1711848237800400e-01
|
||||
51 -1.0735634351608480e+03 9.4537025515826099e+02 -1.2147493979398862e+03
|
||||
52 1.5466658019682828e+01 -1.4895417892202326e+01 1.1112480680825493e+01
|
||||
53 1.0819480450682750e+03 -9.4418452213503031e+02 1.2169212362594612e+03
|
||||
54 -1.0894773002862821e+00 6.6706752208107978e-01 -4.8790516443905974e+00
|
||||
55 -1.3844732593145427e+01 2.4648863250620490e+01 -1.1348546815898326e+01
|
||||
56 -7.5962830973889339e+01 2.6101351295707214e+01 4.6341687389775707e+01
|
||||
57 1.0485701291302608e+02 3.6058930749586290e+02 2.1396553624858470e+02
|
||||
58 -8.9779882186764475e+00 -1.3244731779675908e+01 -1.3278080384995206e+00
|
||||
59 1.2850554211073154e+02 -1.0591990510462425e+02 -6.6793350663870882e+01
|
||||
60 -2.1508838217754374e+00 -9.5900020614540604e-01 -7.7855526817679328e+00
|
||||
61 -1.2102976382849171e+02 -3.5660400748210526e+02 -2.0445983478947505e+02
|
||||
62 -3.2250906445468925e+00 1.1774314121365196e+01 6.3355915377420322e+00
|
||||
63 -7.6074695879604359e+00 -2.9040201639454253e+00 1.0880944642028627e+01
|
||||
64 2.5065083017154684e+01 3.1881871782588231e+01 -1.6344906772607633e+01
|
||||
run_vdwl: -1738.504828461019
|
||||
run_coul: -94.95581768227976
|
||||
run_stress: ! |-
|
||||
-4.5595453405449562e+03 -3.9713162676196043e+03 -6.0848825790480287e+03 4.1634964821175072e+03 -5.3172121985750009e+03 4.4482840126121810e+03
|
||||
run_forces: ! |2
|
||||
1 7.9430648174104608e+00 -1.6505623585983651e+00 1.1353040695469964e+01
|
||||
2 -8.0909470592272665e+00 -1.6949319849892177e+00 6.7767677870716474e+00
|
||||
3 8.1078778180838125e+00 -2.3235717929919247e+01 -3.8090540398880952e+00
|
||||
4 5.2184189853247993e+00 1.9883083402118530e+01 -3.9293647164607202e+00
|
||||
5 -1.0315532797751688e+01 -1.2066521654437734e+01 -8.6235072008116074e+00
|
||||
6 2.3527033402736865e+00 1.8434233133221647e+00 3.9200698665620468e+00
|
||||
7 1.1558853330915097e+01 2.6482270737969671e+00 -3.5653539616982843e-01
|
||||
8 -8.0944578895520376e+00 -8.2317015861577598e+00 4.2492167566992798e+00
|
||||
9 7.7973204991242282e+00 -9.1232078942352679e+00 -4.4476458756957902e+00
|
||||
10 -1.0992761089447495e+01 -1.7271203633765912e+00 7.8732627610722128e+00
|
||||
11 3.0931722247747444e+01 -2.8786477048677739e+01 -7.8665114289916033e+01
|
||||
12 1.8274394539545813e+01 4.2080021850140445e+00 -1.7702358881800027e+01
|
||||
13 -8.2599586789888200e+00 -1.1515741006968879e+01 1.0107104927112278e+01
|
||||
14 -2.7279898223061001e+00 1.6130541061743697e+00 -9.3952153337124464e+00
|
||||
15 3.9515263062313335e+00 -4.0844589202051376e+00 -2.8866117721996689e+00
|
||||
16 -5.8981678832905171e+00 -2.1804152314776850e+00 1.4275910534889458e-01
|
||||
17 -9.3307269581232593e+00 1.1774312330333576e+01 -1.6692683576013803e+00
|
||||
18 -1.3134558888695769e+00 -1.9382763777674961e+00 -5.1386794705347452e+00
|
||||
19 4.4778449905197109e+00 -3.7332160506766110e-01 2.2265534122637054e+00
|
||||
20 -1.9216161276856039e+00 1.2623039169837961e+01 -4.9985363809975647e+00
|
||||
21 2.4738768947622880e+00 -7.8544243197235870e+00 -1.7482503763962445e+00
|
||||
22 -1.2883029726566168e+01 2.2588117645764534e+01 -4.6467323617000371e+00
|
||||
23 2.3091594744980535e+00 -3.5151849114507772e-01 3.5274744438543237e+00
|
||||
24 -4.9018564244447180e+00 2.3838352476498073e+01 5.3460036982254815e+00
|
||||
25 2.0948048851721442e+01 -1.6373698326971489e+01 5.7720446049694036e+00
|
||||
26 -1.2578008211337877e+01 9.1211609042314503e+00 1.2008844944222867e+01
|
||||
27 2.2045394963986160e+00 5.0247152904089880e+00 5.4827119887611868e+00
|
||||
28 1.6104286139406646e+01 1.9002405388339891e+00 1.2069099381708440e+01
|
||||
29 1.6263381250006539e+01 -1.4213704415061143e+01 -9.5280965445643737e+00
|
||||
30 -8.5106296596336417e+00 6.5389339966331104e+00 6.7625294275517316e+00
|
||||
31 1.4273319546851848e-02 -6.6747306136807882e+00 1.0093006407241376e+00
|
||||
32 -3.7680672886741476e+01 2.0930462633195887e+01 6.1078153188510051e+01
|
||||
33 -1.6365245005849875e+01 -2.2602871724758668e+01 1.6416398262575715e+01
|
||||
34 9.8850471358845962e+00 2.3562304461945787e+00 -3.2796925462623761e+00
|
||||
35 7.6552797346940821e+01 -3.7762973127437611e+01 -5.8230414917441593e+01
|
||||
36 -6.8717983540165619e+01 -8.4097670136565384e+01 8.5940075687947427e+01
|
||||
37 6.6554563114837478e+01 8.5966291567755746e+01 -7.6794896761790099e+01
|
||||
38 7.1088003592849205e+00 -8.2230746263721581e+00 -4.2021171895312630e+00
|
||||
39 2.0757879393792544e+00 2.6895810149309449e+00 -5.2209951864941644e+00
|
||||
40 -8.5670330622826629e+00 -5.1877611476592262e+00 -4.7690438257845008e-01
|
||||
41 -1.5274749236361123e+00 -4.0411587071835031e+00 7.8872850139034600e-01
|
||||
42 6.4844518585745128e+00 2.8177957843382857e+00 -1.7924873100831999e+00
|
||||
43 -4.6905478422001954e+00 8.9556578890169813e+00 -3.5942238071494108e+00
|
||||
44 2.2519703741980698e-01 -6.1753412426980390e+00 -1.8022354020798390e+00
|
||||
45 -9.1501325926584676e-01 -5.2347101045402322e-01 4.8068911677143360e+00
|
||||
46 1.3779977952935716e+00 3.4995478428931444e+00 -7.6316648685752480e+00
|
||||
47 -8.0609749909669581e+00 -2.1741420953096791e-01 -8.4151730986634521e-01
|
||||
48 -1.7213184634714088e+02 1.0957659916624621e+02 1.0267576521252535e+02
|
||||
49 1.3502214899750406e+01 1.0917576182238818e+01 -1.6482937758762418e+01
|
||||
50 1.4379813283875713e+01 5.0553400873044820e+00 1.0683342950103625e-01
|
||||
51 -1.3957521762635950e+04 1.2452654544174226e+04 -1.5900991752693422e+04
|
||||
52 1.5633296407076536e+01 -1.5168118286747163e+01 1.1375722352219624e+01
|
||||
53 1.3966019441343162e+04 -1.2452432702569762e+04 1.5901485612155189e+04
|
||||
54 -1.0302010742237790e+00 8.0882593586606122e-01 -4.8342043026033270e+00
|
||||
55 -1.4050317568063919e+01 2.4571746720771483e+01 -1.1619744995231775e+01
|
||||
56 -8.3051825195541284e+01 2.6893430568070734e+01 5.1720488371951646e+01
|
||||
57 1.5167680987925942e+02 5.1771459761745700e+02 3.0876046319206444e+02
|
||||
58 -9.0684224428918387e+00 -1.1737173531443593e+01 -4.2815053798067343e-01
|
||||
59 1.5222786378196815e+02 -1.2370024170265403e+02 -8.0875432712487481e+01
|
||||
60 -2.1233147761897007e+00 -7.9017832727701498e-01 -7.6738212145982452e+00
|
||||
61 -1.6808948242299991e+02 -5.1546658556632860e+02 -2.9975983407554941e+02
|
||||
62 -3.2501332686207283e+00 1.1879860248088384e+01 6.2378391727747093e+00
|
||||
63 -7.6393918044176985e+00 -2.9843682141469259e+00 1.0819122718511684e+01
|
||||
64 2.5665406780155877e+01 3.2294883947912929e+01 -1.6760878883557520e+01
|
||||
...
|
||||
Reference in New Issue
Block a user