Merge branch 'lammps:develop' into develop

This commit is contained in:
Gabriel Alkuino
2024-09-17 13:47:55 -04:00
committed by GitHub
972 changed files with 128340 additions and 24979 deletions

View File

@ -0,0 +1,91 @@
---
lammps_version: 7 Feb 2024
tags:
date_generated: Wed Jun 5 18:31:11 2024
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
angle spica
pair lj/spica
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_style lj/spica 8.0
input_file: in.spica
angle_style: spica
angle_coeff: ! |
1 33.5 110.1
2 46.1 111.3
3 40.0 120.0
4 33.0 108.5
equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 38.36438529349082
init_stress: ! |2-
6.2288484633192937e+01 -2.4958587357033732e+01 1.5261156310077459e+02 2.7527094178009044e+01 4.2708401447133369e+01 -2.5265950282815652e+01
init_forces: ! |2
1 1.7230431704651284e+01 4.0071311825737794e+01 2.5153895595391262e+01
2 1.4681450443715043e+01 9.4049099264163125e+00 -2.0102364558934152e+01
3 -1.9308548347980725e+01 -2.8460741684874360e+01 6.4339170989100403e+00
4 -5.2290857572683347e+00 -9.4927850504411957e+00 1.8003472602849664e+00
5 -1.6382493884699279e+01 -1.4784175400797803e+01 -6.1931262199840624e+00
6 -5.4493064751680564e+01 7.5613258287794565e+01 6.9941734306087866e+01
7 -4.7395486031142198e+01 3.7640428970968820e+00 -2.4566126298992822e+02
8 4.8960191044380039e+01 -4.5712855041323763e+01 1.9415466008820243e+02
9 -8.3924213860655783e+00 2.4590103192063562e+01 3.2878160380265854e+01
10 6.8038129570966305e+01 -4.6569300903873433e+01 -7.6671701712056688e+01
11 -2.1258622382772373e+01 -7.4008599257925383e+00 8.3610564111488799e+00
12 5.9901920466154710e+00 -3.0542621446562030e+00 -7.5713636171526382e+00
13 1.4189850824692691e+00 1.0835451791895949e+00 4.9993493214959894e-01
14 1.1355220599075533e+01 2.4997321466757656e+00 -5.2256561116849181e+00
15 1.3933035015335755e+00 -2.0786326583247088e+00 8.7283364302611144e+00
16 4.5875574605935235e+01 -2.7754880718666161e+01 -1.0582764215323260e+02
17 -4.2451226361036497e+01 2.8306085448648393e+01 1.1928362036932688e+02
18 5.2926497658556788e-02 7.0441277800577096e-01 -2.9584690206819020e+00
19 -8.6276212064612834e-01 -1.0756990560638664e+00 1.2826229074637665e+00
20 7.9148971075772434e-01 3.3735689913016514e-01 1.7102043999486722e+00
21 -5.9956840446092086e+00 -6.6440354071373493e+00 1.8013592125677949e+01
22 -1.4065918957775763e+01 -4.6031498182035513e+00 -1.5782854315475038e+01
23 2.0049558879496164e+01 1.1260925334020174e+01 -2.2177902350101499e+00
24 3.2508269160599186e+00 -1.9979416528015960e+01 1.0409971951734974e+01
25 -1.6060493526274090e+01 9.4218054960789366e-01 -1.2854339891002313e+01
26 1.2797730884335980e+01 1.9024610945429981e+01 2.4201678955447798e+00
27 5.3169168679178105e+00 -2.2776165356368182e+01 9.1726846500285717e+00
28 -1.9217628865768805e+01 7.5096140408582208e+00 -1.2798872429928149e+01
29 1.3910508062151619e+01 1.5274870243863951e+01 3.6205364526432242e+00
run_energy: 38.176417113761396
run_stress: ! |2-
6.1357382915550481e+01 -2.4715660959892247e+01 1.5186466302604836e+02 2.7218614858138846e+01 4.2112515489269541e+01 -2.5607593286714120e+01
run_forces: ! |2
1 1.7145760907927180e+01 4.0174672565571342e+01 2.5205552180237635e+01
2 1.4615170171901832e+01 9.2708448155131897e+00 -2.0078351161345097e+01
3 -1.9027637897644411e+01 -2.8642960432918144e+01 6.2314807077302952e+00
4 -5.2736618463889080e+00 -9.3424901289763778e+00 1.9422015848783882e+00
5 -1.6468832074580213e+01 -1.4729606520686309e+01 -6.2023333708615995e+00
6 -5.3718294227422540e+01 7.4801671388546964e+01 6.8368190594240389e+01
7 -4.7118098933035071e+01 3.8739803262288781e+00 -2.4290995583077535e+02
8 4.7876325968669121e+01 -4.4923173742504034e+01 1.9297993934786507e+02
9 -8.3824572561250399e+00 2.4542635562122975e+01 3.2839238074098198e+01
10 6.8198580866574645e+01 -4.6830380612887495e+01 -7.6629764788623447e+01
11 -2.1232237676690062e+01 -7.3683045541850962e+00 8.3643364257797792e+00
12 5.6908584692226185e+00 -2.9956405260312478e+00 -7.3282063658600993e+00
13 1.3684378256951288e+00 9.7105537426706034e-01 5.7801503997630133e-01
14 1.1379285236061559e+01 2.6704814459393837e+00 -5.2142720262734468e+00
15 1.5246096380310767e+00 -1.9886210527177606e+00 8.4529064022347313e+00
16 4.5766629638536287e+01 -2.7729192853260034e+01 -1.0555847936417963e+02
17 -4.2311907917867423e+01 2.8269504758036135e+01 1.1894203420097222e+02
18 4.5978604531469895e-02 6.0605282956542328e-01 -2.5489959663795330e+00
19 -7.4282409641952973e-01 -9.2821937232343465e-01 1.1099668747784261e+00
20 6.7850316938866917e-01 2.8824602749664086e-01 1.4733945401265087e+00
21 -6.1707359561298754e+00 -6.7761831890615607e+00 1.8428059527969836e+01
22 -1.3998960882672469e+01 -4.5334962854737153e+00 -1.5964259983712697e+01
23 2.0157648747423554e+01 1.1323428247127397e+01 -2.4508469770619676e+00
24 3.5283602170234043e+00 -2.0588385440875950e+01 1.0846305899711011e+01
25 -1.6431076320543696e+01 1.1358029038847810e+00 -1.3239288833419160e+01
26 1.2890779580326928e+01 1.9439960296533382e+01 2.3687830191265684e+00
27 5.4188347979018312e+00 -2.2961492507008920e+01 9.2221110477962096e+00
28 -1.9337322641186159e+01 7.5984768842531718e+00 -1.2868573316667142e+01
29 1.3928283887490117e+01 1.5371333793823325e+01 3.6408125176375652e+00
...

View File

@ -0,0 +1,94 @@
---
lammps_version: 27 Jun 2024
tags: slow
date_generated: Mon Aug 12 23:46:29 2024
epsilon: 7.5e-12
skip_tests:
prerequisites: ! |
pair meam
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.metal
pair_style: meam
pair_coeff: ! |
* * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Al Fe
extract: ! |
scale 2
natoms: 32
init_vdwl: -107.8522149524573
init_coul: 0
init_stress: ! |2-
1.2463236806083357e+02 1.1490760469914052e+02 1.1210986693967126e+02 4.5246703121600254e+00 1.5804990408656899e-01 -1.0693137368246819e+00
init_forces: ! |2
1 1.2075570172666517e+00 2.5197974317501539e+00 -1.1088011670080028e-01
2 -3.3640367719428432e-01 -1.3590821195539500e+00 1.1852344345133097e+00
3 -6.2806484546469510e-01 3.5552480351430327e+00 -8.6421390688238175e-01
4 4.7711098978942779e-01 -3.4532546721455060e-02 -1.0749843970666426e+00
5 4.3030664720301770e-01 5.1385242342775950e+00 8.2781327426872553e-01
6 1.3194251358883464e+00 1.8639650645916612e+00 -5.6832606883092055e-03
7 -2.3101654115192791e+00 2.5604433342094270e+00 -7.2965336827545177e-02
8 -1.8813107076039852e+00 -1.2147517281060345e+00 9.1262468920677720e-01
9 -9.2706604883232924e-01 -2.1158693513637439e+00 -1.3343286591119883e+00
10 -1.2821535869049376e+00 -3.0144489221384694e+00 -3.5351352564615675e+00
11 -1.1335834282333026e+00 -3.5120338530097337e+00 2.0722646325441860e+00
12 6.4102096458389779e-01 -3.1447615079722784e+00 2.8312043748924653e-01
13 4.8280521904552287e-01 4.1076155220214972e-01 -9.1798823388030248e-01
14 5.2653610661583794e-01 -6.2290703152681082e-01 1.7010115724137842e+00
15 -7.3641720930753107e-01 5.2449888785562826e-01 -5.7457875359317656e-01
16 4.8060957088965059e+00 -2.9601876033250800e+00 1.1513035413632531e+00
17 1.5694265313688991e+00 3.9656667881189716e+00 8.0446307564172925e-01
18 -3.3186946470767591e+00 -8.6416688843237033e-01 -1.6953623479817574e+00
19 -3.1787673821310061e+00 -1.7128622766062167e+00 7.7068620510115116e-01
20 4.1206254122568498e-01 5.5320100762335822e-01 -1.0482557707854925e+00
21 3.6799553509965177e+00 3.0633923824191367e+00 8.3540419264329346e-01
22 1.5509924103292916e-01 -1.5860895423323973e+00 -5.2078426108068854e-01
23 1.6690346472590076e+00 3.0244758709213864e+00 -2.6993164884520335e+00
24 2.7830638197025031e+00 2.1704432957797124e+00 1.5951786296349422e+00
25 1.1508577091031484e+00 1.5739606526872121e-01 -9.6724308968747430e-01
26 -2.4314196195337345e+00 -3.4972804822539008e+00 3.8662445702731656e+00
27 4.5531493691138225e-01 -1.5956356316240030e+00 -7.4218682495610788e-01
28 4.4529948322420981e-01 1.2688271559426214e+00 1.6734044826622807e+00
29 1.2911541277019456e+00 2.3661170344126576e+00 2.8686172020066049e-02
30 -9.9889060576019295e-01 -4.6769358116081083e-01 -1.7331648652075726e+00
31 -5.8657575753077518e-01 -3.0113072080749070e+00 1.5141156316363609e+00
32 -3.7526132507226246e+00 -2.4291478663140555e+00 -1.3244839720484307e+00
run_vdwl: -107.86391929010357
run_coul: 0
run_stress: ! |2-
1.2460641049604875e+02 1.1489405545508679e+02 1.1208055821712979e+02 4.5163937877216895e+00 1.5653915791901030e-01 -1.0648087528149703e+00
run_forces: ! |2
1 1.1982098120356077e+00 2.5189328855072604e+00 -1.1287702452749815e-01
2 -3.3687377087795833e-01 -1.3586209740811037e+00 1.1846521390335771e+00
3 -6.2753830023054646e-01 3.5498286732562088e+00 -8.6687524917664438e-01
4 4.7826567877044829e-01 -3.4121646796145377e-02 -1.0736928010657518e+00
5 4.2811167601152211e-01 5.1314869297038621e+00 8.3060267964198453e-01
6 1.3208187793397210e+00 1.8625472163098040e+00 -7.4819094990931792e-03
7 -2.3094312610266461e+00 2.5633891705072460e+00 -7.6399655653619072e-02
8 -1.8837407578170451e+00 -1.2156052045450962e+00 9.1286334428885407e-01
9 -9.2471341949015073e-01 -2.1184369065447348e+00 -1.3364985140770174e+00
10 -1.2721630503503110e+00 -3.0114962329744257e+00 -3.5263496371870358e+00
11 -1.1318567093029339e+00 -3.5131937929878601e+00 2.0685184872229150e+00
12 6.4283915487501542e-01 -3.1426999031486584e+00 2.8276405878848243e-01
13 4.8147178381451605e-01 4.0909344645359752e-01 -9.1491947204999780e-01
14 5.2717854675953901e-01 -6.1739345398595136e-01 1.6974867980998318e+00
15 -7.3576171999402440e-01 5.2489698626317516e-01 -5.7379291089028683e-01
16 4.7935839321755500e+00 -2.9564377955739980e+00 1.1474171610401691e+00
17 1.5710240367830319e+00 3.9643450325630152e+00 8.0512925186266537e-01
18 -3.3181837050932246e+00 -8.6170982332414536e-01 -1.6970394219132037e+00
19 -3.1767253119645460e+00 -1.7127744387001036e+00 7.6855380453281508e-01
20 4.1060102803733067e-01 5.5359035731950390e-01 -1.0479411326306367e+00
21 3.6756962936149260e+00 3.0553305228004728e+00 8.3488981594478473e-01
22 1.5767159306162337e-01 -1.5836157386417897e+00 -5.1851130094038789e-01
23 1.6744622235966600e+00 3.0245852385275738e+00 -2.6903790641330296e+00
24 2.7816283497560637e+00 2.1691013258915732e+00 1.5966190075740303e+00
25 1.1516228298127233e+00 1.5822163881139706e-01 -9.6685328121235659e-01
26 -2.4248886427889236e+00 -3.4895861283958003e+00 3.8642894795477014e+00
27 4.5573198082914618e-01 -1.5947345127964880e+00 -7.4500594054811942e-01
28 4.4593808568247761e-01 1.2697079835157221e+00 1.6721660405011940e+00
29 1.2888412883019529e+00 2.3653376970915940e+00 3.1784610920160050e-02
30 -9.9801461169527850e-01 -4.6739204892503866e-01 -1.7314911367261039e+00
31 -5.8942505089994013e-01 -3.0120820634848813e+00 1.5135338593175718e+00
32 -3.7543807617263241e+00 -2.4304944396157859e+00 -1.3251620860859517e+00
...

View File

@ -2,7 +2,7 @@
lammps_version: 7 Feb 2024
tags: slow
date_generated: Wed Feb 28 17:07:42 2024
epsilon: 2.5e-12
epsilon: 2.5e-11
skip_tests:
prerequisites: ! |
pair meam/ms

View File

@ -1,6 +1,6 @@
---
lammps_version: 7 Feb 2024
tags:
tags: unstable
date_generated: Tue Apr 9 07:44:34 2024
epsilon: 7.5e-13
skip_tests:

View File

@ -17,7 +17,10 @@ bond_coeff: ! |
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
extract: ! |
k 1
r0 1
r1 1
natoms: 29
init_energy: -9395.519982389222
init_stress: ! |-

View File

@ -0,0 +1,233 @@
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
29 atoms
5 atom types
24 bonds
5 bond types
30 angles
4 angle types
31 dihedrals
5 dihedral types
2 impropers
2 improper types
-6.024572 8.975428 xlo xhi
-7.692866 7.307134 ylo yhi
-8.086924 6.913076 zlo zhi
Masses
1 12.0107
2 4.00794
3 14.0067
4 15.9994
5 15.9994
PairIJ Coeffs # lj/spica
1 1 lj9_6 0.02 2.5
1 2 lj9_6 0.01 1.58114
1 3 lj9_6 0.02 2.82843
1 4 lj9_6 0.0173205 2.78388
1 5 lj9_6 0.0173205 2.78388
2 2 lj12_4 0.005 1.0
2 3 lj12_4 0.01 1.78885
2 4 lj12_4 0.005 0.5
2 5 lj12_4 0.00866025 1.76068 8
3 3 lj12_6 0.02 3.2 8
3 4 lj12_6 0.0173205 3.1496 8
3 5 lj12_6 0.0173205 3.1496 8
4 4 lj9_6 0.015 3.1 8
4 5 lj9_6 0.015 3.1 8
5 5 lj9_6 0.015 3.1 8
Bond Coeffs # zero
1 1.5
2 1.1
3 1.3
4 1.2
5 1
Angle Coeffs # spica
1 33.5 110.1
2 46.1 111.3
3 40 120
4 33 108.5
Dihedral Coeffs # zero
1
2
3
4
5
Improper Coeffs # zero
1
2
Atoms # full
10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 0 0 0
12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 0 0 0
13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 0 0 0
14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 0 0 0
2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 0 0 0
3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 0 0 0
4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 0 0 0
6 1 1 5.1000000000000001e-01 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00 0 0 0
7 1 4 -5.1000000000000001e-01 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00 0 0 0
19 3 2 4.2359999999999998e-01 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00 0 0 0
15 2 2 8.9999999999999997e-02 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00 0 0 0
18 3 4 -8.4719999999999995e-01 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00 0 0 0
20 3 2 4.2359999999999998e-01 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00 0 0 0
8 2 3 -4.6999999999999997e-01 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01 0 0 0
9 2 2 3.1000000000000000e-01 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01 0 0 0
16 2 1 5.1000000000000001e-01 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02 0 0 0
17 2 4 -5.1000000000000001e-01 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00 0 0 0
1 1 3 -4.6999999999999997e-01 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01 0 0 0
5 1 2 8.9999999999999997e-02 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01 0 0 0
21 4 5 -8.4719999999999995e-01 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00 0 0 0
22 4 2 4.2359999999999998e-01 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00 0 0 0
23 4 2 4.2359999999999998e-01 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00 0 0 0
24 5 5 -8.4719999999999995e-01 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00 0 0 0
25 5 2 4.2359999999999998e-01 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00 0 0 0
26 5 2 4.2359999999999998e-01 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+00 0 0 0
27 6 5 -8.4719999999999995e-01 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 0 0 0
28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 0 0 0
29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 0 0 0
Velocities
1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03
27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
Bonds
1 5 1 2
2 3 1 3
3 2 3 4
4 2 3 5
5 1 3 6
6 3 6 8
7 4 6 7
8 5 8 9
9 3 8 10
10 2 10 11
11 1 10 12
12 1 10 16
13 2 12 13
14 2 12 14
15 2 12 15
16 4 16 17
17 5 18 19
18 5 18 20
19 5 21 22
20 5 21 23
21 5 24 25
22 5 24 26
23 5 27 28
24 5 27 29
Angles
1 4 2 1 3
2 4 1 3 5
3 4 1 3 4
4 4 1 3 6
5 4 4 3 5
6 2 5 3 6
7 2 4 3 6
8 3 3 6 7
9 3 3 6 8
10 3 7 6 8
11 2 6 8 9
12 2 9 8 10
13 3 6 8 10
14 2 8 10 11
15 3 8 10 16
16 2 11 10 12
17 1 12 10 16
18 1 8 10 12
19 2 11 10 16
20 2 10 12 15
21 2 10 12 14
22 2 10 12 13
23 4 13 12 15
24 4 13 12 14
25 4 14 12 15
26 4 10 16 17
27 1 19 18 20
28 1 22 21 23
29 1 25 24 26
30 1 28 27 29
Dihedrals
1 2 2 1 3 6
2 2 2 1 3 4
3 3 2 1 3 5
4 1 1 3 6 8
5 1 1 3 6 7
6 5 4 3 6 8
7 5 4 3 6 7
8 5 5 3 6 8
9 5 5 3 6 7
10 4 3 6 8 9
11 3 3 6 8 10
12 3 7 6 8 9
13 4 7 6 8 10
14 2 6 8 10 12
15 2 6 8 10 16
16 2 6 8 10 11
17 2 9 8 10 12
18 4 9 8 10 16
19 5 9 8 10 11
20 5 8 10 12 13
21 1 8 10 12 14
22 5 8 10 12 15
23 4 8 10 16 17
24 5 11 10 12 13
25 5 11 10 12 14
26 5 11 10 12 15
27 2 11 10 16 17
28 2 12 10 16 17
29 5 16 10 12 13
30 5 16 10 12 14
31 5 16 10 12 15
Impropers
1 1 6 3 8 7
2 2 8 6 10 9

View File

@ -1,8 +1,8 @@
---
lammps_version: 7 Feb 2024
tags:
tags:
date_generated: Sat Apr 13 11:41:16 2024
epsilon: 2.5e-13
epsilon: 1.0e-11
skip_tests:
prerequisites: ! |
atom full

View File

@ -2,7 +2,7 @@
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
skip_tests: kokkos_omp
prerequisites: ! |
atom full
improper class2

View File

@ -0,0 +1,30 @@
variable newton_pair index on
variable newton_bond index on
variable bond_factor index 0.10
variable angle_factor index 0.25
variable dihedral_factor index 0.50
variable units index real
variable input_dir index .
variable data_file index ${input_dir}/data.spica
variable pair_style index 'lj/spica 8.0'
variable bond_style index zero
variable angle_style index spica
variable dihedral_style index zero
variable improper_style index zero
variable t_target index 100.0
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.1
newton ${newton_pair} ${newton_bond}
special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor}
pair_style ${pair_style}
bond_style ${bond_style}
angle_style ${angle_style}
dihedral_style ${dihedral_style}
improper_style ${improper_style}
read_data ${data_file}

View File

@ -0,0 +1,158 @@
---
lammps_version: 27 Jun 2024
tags:
date_generated: Mon Aug 12 23:46:30 2024
epsilon: 1e-10
skip_tests:
prerequisites: ! |
pair meam
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.manybody
pair_style: meam
pair_coeff: ! |
* * library_2nn.meam Mo Co Ni V Fe Al Cr MoCoNiVFeAlCr_2nn.meam Mo Co Ni V Fe Al Al Cr
extract: ! |
scale 2
natoms: 64
init_vdwl: -171.6598108945207
init_coul: 0
init_stress: ! |2-
1.5000244906093522e+02 1.4784843433112908e+02 1.8878670411728504e+02 -8.0067412186590516e+01 4.9436569287006911e+01 -6.3087814983498935e+00
init_forces: ! |2
1 -7.1478062494427608e+00 8.9470631373989686e+00 1.2867076958451909e+01
2 -2.4212649493151468e+00 -9.6728792684791065e-01 -3.3304329963633963e+00
3 6.4848908706964559e-01 -3.0922904703144066e-01 -1.2907971225248811e+00
4 -5.6196991461628514e+00 7.1359699271239716e+00 9.0972001100265203e+00
5 -1.6195236884746755e-01 3.9199449957842525e-02 -6.2883860122844171e-01
6 -1.5805790911218078e+00 4.4492239034421193e+00 -2.0398891620744237e+00
7 -3.8798221590432125e-01 -1.6545871333896967e+00 9.0324680518469669e-01
8 7.9363816055289904e-01 6.1824005482731988e-02 -1.6309845411647025e-01
9 -2.2954942065869219e+00 -7.9024873733503611e+00 -3.8191534736978525e+00
10 -1.7993666410176701e+00 -3.9011465984634430e-01 -5.7869053315792431e+00
11 1.2215654397550209e+00 -1.9370045833863268e+00 4.4048146287686379e-01
12 -3.4292676729601550e+00 2.2733881756133276e+00 2.9392529088566115e+00
13 4.5115278000799872e+00 6.6981319436890248e+00 4.9899159082724438e+00
14 -5.9773130776866932e+00 8.2557215198071852e+00 -5.2407868913628617e+00
15 -1.2027583728097232e+01 1.3022892568361190e+01 -1.5743562165049745e+01
16 -6.0763429695166087e+00 -6.4700120430132362e+00 7.8723845263304844e+00
17 4.7461818315219615e+00 7.2302450160421889e+00 -7.1645864402130810e+00
18 -1.2006934037682315e+00 1.5747953628762406e+00 3.0746356656855400e-01
19 -8.2267447167560248e-01 -1.8948255375154346e+00 -2.0644747973250368e+00
20 -8.3641381932677703e+00 8.3156413660247903e+00 9.4554276133774291e+00
21 2.1118140016295754e+00 1.0561827448202914e+00 -1.2268263317226191e-02
22 -1.3597168647428347e+01 1.1689442133622299e+01 -1.5081510933867492e+01
23 5.7470185446091915e-01 2.2533886904750862e+00 -1.5167484918069787e-01
24 5.6537153879688118e-01 -4.9250695521262944e-01 1.0194056516804058e+00
25 1.1176322749567416e+00 -2.5922087196599990e+00 7.2933671986944804e+00
26 -5.7844708519961341e-01 1.7598945696608131e-01 -2.4732114752503931e-01
27 1.4346566000770689e+00 -1.6637820012674229e-01 -7.1397620578881038e-01
28 -1.9785045508166956e+00 3.9212428764563784e-01 1.5888384587634231e+01
29 -1.1095973727391237e+00 9.0621514884138865e-01 -1.0181359621613952e+00
30 -3.6953630084534685e+00 2.9356058686478623e+00 -3.3200607026175493e+00
31 -3.5618178236777709e+00 2.9114366912742460e+00 -4.8416747420203157e+00
32 -1.0703281880135609e+00 -1.5360815098054366e+00 7.5267703261299868e-01
33 1.5184402897993658e+01 -1.2701610267365300e+01 1.7424804353753583e+01
34 -4.1192353954536437e-01 5.8745054971033006e-01 -8.2976974741830423e-01
35 1.3054479188427639e+00 -1.5927505416628623e-01 -1.2710780170161512e-01
36 2.7248190035725308e+00 -2.2043789700568239e+00 5.8013602072515491e+00
37 -9.1462209213424406e-01 8.0854296376822021e-01 -1.4785090160387857e+00
38 1.9542033359812513e-01 -7.5295933226541456e-01 -1.9091095301836998e+00
39 3.8018260071019760e+00 -4.6603401077846938e+00 -1.0628697024648432e+01
40 1.9067027162571921e+00 -1.1752006196356417e+00 -1.0252979984098372e+00
41 -8.3754676014344664e-01 -1.2153428434650497e+00 1.1188558500842400e+00
42 -3.8933658846549819e+00 -2.2152395496573902e+00 -2.5602126289490967e+00
43 -6.8854047024894760e-01 -2.9319214924354333e+00 -1.4631791261633504e+00
44 8.5218477982593477e+00 -6.8810090921457290e+00 1.0187290735115324e+01
45 -3.0924071537246300e-01 9.1220533597528664e-01 -1.2346580841779158e+00
46 7.5746414213522040e-01 -1.8742046752551333e+00 1.9277474955397174e+00
47 2.9366718645633076e+00 -9.8575609933154573e-01 -2.7043416310644499e+00
48 4.9725672512275743e-01 -3.3956354220228357e-02 -6.1911879885571830e-01
49 -5.4150794645243776e+00 -1.4450638682187991e+01 -5.9938360420574543e+00
50 1.3271959102712154e+00 2.0763670271342720e+00 -2.5991939606221295e+00
51 -2.6906428258237114e-01 1.0705407597316392e+00 9.4064901870909412e-01
52 1.2698795538660745e+01 -1.1300577473527605e+01 1.6556209847933758e+01
53 8.6276789549363464e+00 9.8339484163762432e+00 1.0666926587793320e+01
54 8.0931294031442675e+00 -8.1575897043679078e+00 -1.1245679577771291e+01
55 4.5659821210337785e+00 -5.4989692710718217e+00 -1.1117397718423149e+01
56 6.7084121901543969e-01 3.3641183661003804e-01 -8.3326234809442234e-01
57 3.9369712899260995e-01 -1.4018048616517627e+00 1.8319333464072913e+00
58 6.1170451084776922e-01 7.5284186820631160e-01 -8.1520587122885435e-01
59 3.2101692882893973e+00 1.5229322414026976e+00 -3.2984122041847894e+00
60 2.0592353420349880e+00 -3.4994339669342516e+00 3.4334851296038265e+00
61 2.2458738611493695e-03 9.5499626624233147e-01 -2.3855438551780955e-01
62 -6.0105218595375396e+00 6.5524532804893409e+00 -5.8577792525744528e+00
63 6.6185389719229342e+00 -7.2873587003214997e+00 -6.5502473418296780e+00
64 -7.8336212891466195e-01 -3.2881136726111850e-02 2.0731714291698640e+00
run_vdwl: -171.73142278874246
run_coul: 0
run_stress: ! |2-
1.4973126318273444e+02 1.4750342125030221e+02 1.8860856816901264e+02 -7.9847562933619415e+01 4.9388866191108008e+01 -5.7694232837869039e+00
run_forces: ! |2
1 -7.1585253825910558e+00 8.9053915883225656e+00 1.2844669475069658e+01
2 -2.4402593150947820e+00 -9.8770982897939419e-01 -3.3507467176903361e+00
3 6.3650551722404791e-01 -3.0996706649471656e-01 -1.2792558787223647e+00
4 -5.6101274223679081e+00 7.1006937008797992e+00 9.0552029245951680e+00
5 -1.6604667819268432e-01 3.9519127167668811e-02 -6.2489164790485574e-01
6 -1.4990519305213854e+00 4.4181760147769671e+00 -1.9724933863250651e+00
7 -3.7052619782279644e-01 -1.6156914030259517e+00 8.5825721764767737e-01
8 7.8930794208484056e-01 5.7485989089765037e-02 -1.5791455724230258e-01
9 -2.3795405523862265e+00 -7.9820255092187899e+00 -3.8903921530255192e+00
10 -1.8051779511520116e+00 -4.0312341164010018e-01 -5.7330317598070284e+00
11 1.2099314114505173e+00 -1.9266110475849156e+00 4.3865911960539611e-01
12 -3.4303484616430073e+00 2.2804239991575774e+00 2.9454722081915139e+00
13 4.6052639558733475e+00 6.7539412845978211e+00 5.0798009112371609e+00
14 -5.9951341097151465e+00 8.2509375569583447e+00 -5.2558134187527479e+00
15 -1.1975327455033419e+01 1.2964020810814365e+01 -1.5657084305960888e+01
16 -6.0085123130264986e+00 -6.4131331201126107e+00 7.8294149090677809e+00
17 4.7378790481762199e+00 7.2106410747641476e+00 -7.0747318513827819e+00
18 -1.2208179487209998e+00 1.5896046594521813e+00 3.2328719577936549e-01
19 -8.4833102929118198e-01 -1.9144777361552021e+00 -2.0814385229178582e+00
20 -8.3060159694428517e+00 8.2457783667884534e+00 9.3962444192711008e+00
21 2.0783081095278111e+00 9.8444269254979688e-01 -8.0184225548496579e-02
22 -1.3562256802610046e+01 1.1662128722418604e+01 -1.5071007179691101e+01
23 5.8227759009590618e-01 2.2693559079956924e+00 -1.4716460013221938e-01
24 5.8145875142270687e-01 -4.8729786513751472e-01 1.0109546493383947e+00
25 1.1004842507837185e+00 -2.5713518049293529e+00 7.2391313077562911e+00
26 -5.7777859718315894e-01 1.7868103090705781e-01 -2.3910776267224568e-01
27 1.4393992901069925e+00 -1.7812959354937266e-01 -7.0805240877158171e-01
28 -2.0408458628805874e+00 4.3162776707698597e-01 1.5894824805334625e+01
29 -1.1093473214362350e+00 9.1550373850522526e-01 -1.0158881505035249e+00
30 -3.6577662101254007e+00 2.8975695875593503e+00 -3.3056453064242750e+00
31 -3.5568841859882561e+00 2.9013060677555078e+00 -4.8361502961714189e+00
32 -1.0553259326658586e+00 -1.5179309659074374e+00 7.3374534103817646e-01
33 1.5087431858313199e+01 -1.2655448593824781e+01 1.7371416840900455e+01
34 -4.0555899434603232e-01 5.9945126501870671e-01 -8.3058575914748900e-01
35 1.3122942243365687e+00 -1.5060805215592607e-01 -1.2729109577566639e-01
36 2.6615361237010502e+00 -2.1515643400737776e+00 5.7399200415685110e+00
37 -9.2720595040604947e-01 7.9997518657950717e-01 -1.4848089034064551e+00
38 2.0402572291090582e-01 -7.4520184048365734e-01 -1.8843881574754946e+00
39 3.7758957422531889e+00 -4.6103409596094078e+00 -1.0614749854342170e+01
40 1.9281574625919398e+00 -1.1933100101884735e+00 -1.0378882246891563e+00
41 -8.0246664433367820e-01 -1.1892044096377596e+00 1.1707276311170298e+00
42 -3.9075019621204725e+00 -2.2375014726430114e+00 -2.5840516644847193e+00
43 -6.9871748601621009e-01 -2.9298038237483959e+00 -1.4740848862529630e+00
44 8.5167202516633083e+00 -6.8868580119727945e+00 1.0184770592036692e+01
45 -3.3631930091756468e-01 8.8801123108851998e-01 -1.2543966895292440e+00
46 7.4700828774509165e-01 -1.8569638352289362e+00 1.9751168925467499e+00
47 2.9489399596707808e+00 -9.9105124910027753e-01 -2.6925123691809203e+00
48 4.9759349370384398e-01 -3.4495475251494767e-02 -6.1657361032457225e-01
49 -5.4728910617395696e+00 -1.4526190326826807e+01 -6.0859532714341196e+00
50 1.3286905681614272e+00 2.0771086221398427e+00 -2.5974663166985912e+00
51 -2.8921698897573539e-01 1.0839448403891534e+00 9.5801514467399540e-01
52 1.2685244909045485e+01 -1.1266694983172416e+01 1.6520036928327187e+01
53 8.6769281370583116e+00 9.9143456133926779e+00 1.0766418740290172e+01
54 8.0735219599723180e+00 -8.1292327021531232e+00 -1.1209935449470830e+01
55 4.5259884551939926e+00 -5.4776254533648601e+00 -1.1023994706802366e+01
56 6.7055637888550557e-01 3.2646065284597842e-01 -8.2930560782933593e-01
57 4.0053053723703291e-01 -1.4326275011328715e+00 1.8156009892224521e+00
58 6.2335522987289660e-01 7.6457904519749642e-01 -8.2966286239098086e-01
59 3.2382162312458891e+00 1.5435945597021004e+00 -3.3031316903727248e+00
60 2.0118292099572499e+00 -3.4843792468087305e+00 3.3824144154037938e+00
61 1.7004641558338716e-02 9.7008202227542040e-01 -2.1505989264639899e-01
62 -5.9888421033889561e+00 6.5314584617002929e+00 -5.8280114512416663e+00
63 6.6388004947382555e+00 -7.3175409884025360e+00 -6.5945771007975402e+00
64 -7.2841762442693003e-01 1.7851440647814954e-02 2.0653209939206341e+00
...