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add unit tests for ilp/graphene/hbn and kolmogorov/crespi/full

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This commit is contained in:
Axel Kohlmeyer
2021-08-15 19:07:57 -04:00
parent 832f6499ed
commit 7b873ffc0b
6 changed files with 592 additions and 0 deletions
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72
unittest/force-styles/tests/data.bilayer Normal file
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LAMMPS data file. CGCMM style. atom_style full generated by VMD/TopoTools v1.8 on Sun Aug 15 17:12:56 EDT 2021
48 atoms
0 bonds
0 angles
0 dihedrals
0 impropers
3 atom types
0 bond types
0 angle types
0 dihedral types
0 improper types
0 7.38 xlo xhi
0 8.58 ylo yhi
0 10.0 zlo zhi
Masses
1 11.000000 # 1
2 14.000000 # 2
3 12.000000 # 3
Atoms # full
1 1 2 -0.420000 0.000000 0.715000 0.000000 # 2
2 1 1 0.420000 0.000000 2.145000 0.000000 # 1
3 1 2 -0.420000 1.238416 2.860000 0.000000 # 2
4 1 1 0.420000 1.238416 4.290000 0.000000 # 1
5 1 2 -0.420000 0.000000 5.005000 0.000000 # 2
6 1 1 0.420000 0.000000 6.435000 0.000000 # 1
7 1 2 -0.420000 1.238416 7.150000 0.000000 # 2
8 1 1 0.420000 1.238416 8.580000 0.000000 # 1
9 1 2 -0.420000 2.476833 0.715000 0.000000 # 2
10 1 1 0.420000 2.476833 2.145000 0.000000 # 1
11 1 2 -0.420000 3.715249 2.860000 0.000000 # 2
12 1 1 0.420000 3.715249 4.290000 0.000000 # 1
13 1 2 -0.420000 2.476833 5.005000 0.000000 # 2
14 1 1 0.420000 2.476833 6.435000 0.000000 # 1
15 1 2 -0.420000 3.715249 7.150000 0.000000 # 2
16 1 1 0.420000 3.715249 8.580000 0.000000 # 1
17 1 2 -0.420000 4.953665 0.715000 0.000000 # 2
18 1 1 0.420000 4.953665 2.145000 0.000000 # 1
19 1 2 -0.420000 6.192081 2.860000 0.000000 # 2
20 1 1 0.420000 6.192081 4.290000 0.000000 # 1
21 1 2 -0.420000 4.953665 5.005000 0.000000 # 2
22 1 1 0.420000 4.953665 6.435000 0.000000 # 1
23 1 2 -0.420000 6.192081 7.150000 0.000000 # 2
24 1 1 0.420000 6.192081 8.580000 0.000000 # 1
25 2 3 0.000000 1.238416 1.430000 3.330000 # 3
26 2 3 0.000000 0.000000 2.145000 3.330000 # 3
27 2 3 0.000000 0.000000 3.575000 3.330000 # 3
28 2 3 0.000000 1.238416 4.290000 3.330000 # 3
29 2 3 0.000000 1.238416 5.720000 3.330000 # 3
30 2 3 0.000000 0.000000 6.435000 3.330000 # 3
31 2 3 0.000000 0.000000 7.865000 3.330000 # 3
32 2 3 0.000000 1.238416 8.580000 3.330000 # 3
33 2 3 0.000000 3.715249 1.430000 3.330000 # 3
34 2 3 0.000000 2.476833 2.145000 3.330000 # 3
35 2 3 0.000000 2.476833 3.575000 3.330000 # 3
36 2 3 0.000000 3.715249 4.290000 3.330000 # 3
37 2 3 0.000000 3.715249 5.720000 3.330000 # 3
38 2 3 0.000000 2.476833 6.435000 3.330000 # 3
39 2 3 0.000000 2.476833 7.865000 3.330000 # 3
40 2 3 0.000000 3.715249 8.580000 3.330000 # 3
41 2 3 0.000000 6.192081 1.430000 3.330000 # 3
42 2 3 0.000000 4.953665 2.145000 3.330000 # 3
43 2 3 0.000000 4.953665 3.575000 3.330000 # 3
44 2 3 0.000000 6.192081 4.290000 3.330000 # 3
45 2 3 0.000000 6.192081 5.720000 3.330000 # 3
46 2 3 0.000000 4.953665 6.435000 3.330000 # 3
47 2 3 0.000000 4.953665 7.865000 3.330000 # 3
48 2 3 0.000000 6.192081 8.580000 3.330000 # 3

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unittest/force-styles/tests/in.bilayer Normal file
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variable newton_pair index on
variable newton_bond index on
variable units index metal
variable input_dir index .
variable data_file index ${input_dir}/data.bilayer
variable pair_style index 'zero 8.0'
atom_style full
atom_modify map array
neigh_modify delay 2 every 2 check no
units ${units}
timestep 0.0001
newton ${newton_pair} ${newton_bond}
pair_style ${pair_style}
read_data ${data_file}

126
unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml Normal file
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---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 17:37:13 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair ilp/graphene/hbn
atom full
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 16.0
post_commands: ! ""
input_file: in.bilayer
pair_style: hybrid/overlay ilp/graphene/hbn 16.0 1
pair_coeff: ! |
* * ilp/graphene/hbn BNCH.ILP B N C
extract: ! ""
natoms: 48
init_vdwl: -1.387500902597699
init_coul: 0
init_stress: ! |-
-1.0950745163741815e+00 -1.0965448791525116e+00 -5.5691185658268150e-01 0.0 0.0 -1.1949269093120441e-03
init_forces: ! |2
1 2.0033364707962020e-03 3.2526065174565133e-18 -4.7626541030897668e-02
2 -1.1368359972830505e-05 9.1814113875668727e-05 4.2488212564737199e-02
3 -5.5278100417535583e-05 -1.1058862159352145e-17 -4.4732824814754067e-02
4 -2.3915922842134181e-04 2.2249364734195330e-06 4.0890453270282665e-02
5 2.0033364707962020e-03 4.1199682554449168e-18 -4.7626541030897619e-02
6 -1.1368359972813158e-05 9.1814113875680762e-05 4.2488212564737102e-02
7 -5.5278100417523006e-05 -3.7404974950749903e-17 -4.4732824814753921e-02
8 -2.3915922842133140e-04 2.2249364733897175e-06 4.0890453270282998e-02
9 -5.2020828171993284e-05 -2.0193265462542520e-18 -4.4737801821738435e-02
10 -1.2511640292790002e-04 -4.3335410390344704e-06 4.1581628715790360e-02
11 5.1983198952135928e-05 -1.1150341717655610e-17 -4.4737856331164172e-02
12 1.2512171341779051e-04 -4.3318158884542686e-06 4.1581659199143604e-02
13 -5.2020828171995019e-05 -1.0299920638612292e-18 -4.4737801821738400e-02
14 -1.2511640292792257e-04 -4.3335410390036926e-06 4.1581628715790221e-02
15 5.1983198952134085e-05 -2.2639496614212939e-17 -4.4737856331164047e-02
16 1.2512171341781285e-04 -4.3318158884359524e-06 4.1581659199143896e-02
17 5.5317942397928804e-05 -1.3694193416497087e-17 -4.4732879184470137e-02
18 2.3916128102602216e-04 2.2268062502434974e-06 4.0890470745578923e-02
19 -2.0033386835566994e-03 5.0537162006743762e-18 -4.7626540891187855e-02
20 1.1360996878247132e-05 9.1814258501936069e-05 4.2488199556680040e-02
21 5.5317942397930972e-05 2.0466433588032032e-18 -4.4732879184470033e-02
22 2.3916128102602656e-04 2.2268062502461309e-06 4.0890470745578937e-02
23 -2.0033386835567038e-03 -4.0058358597583202e-17 -4.7626540891187820e-02
24 1.1360996878233309e-05 9.1814258501946586e-05 4.2488199556680414e-02
25 -1.6486800709624230e-04 -1.8127313551345855e-05 -1.0796056549805585e-03
26 9.7415698381275641e-04 -8.3284301802344016e-04 5.3751455194570915e-03
27 1.0178111270105904e-03 7.4102890414775549e-04 -6.3746876686657586e-04
28 -1.2956932174262685e-04 1.5902377077926376e-05 5.3232551286718586e-03
29 -1.6486800709624447e-04 -1.8127313551316636e-05 -1.0796056549805698e-03
30 9.7415698381273170e-04 -8.3284301802343886e-04 5.3751455194570958e-03
31 1.0178111270106190e-03 7.4102890414773901e-04 -6.3746876686670770e-04
32 -1.2956932174261818e-04 1.5902377077917892e-05 5.3232551286718872e-03
33 9.2654152308404886e-05 4.0850279627708816e-06 -1.6053564303655610e-03
34 -8.4466761317455313e-05 2.6270005211736469e-07 4.7609191024683460e-03
35 -9.2670469782459453e-05 4.0708409869095536e-06 -1.6053645864696963e-03
36 8.4450760061533046e-05 2.4678792568258345e-07 4.7609196893467782e-03
37 9.2654152308405103e-05 4.0850279628000907e-06 -1.6053564303655061e-03
38 -8.4466761317482635e-05 2.6270005213547426e-07 4.7609191024683400e-03
39 -9.2670469782453165e-05 4.0708409868783421e-06 -1.6053645864697198e-03
40 8.4450760061528275e-05 2.4678792566386402e-07 4.7609196893469690e-03
41 -1.0178163233209149e-03 7.4102846801620556e-04 -6.3745882808595152e-04
42 1.2958970254336804e-04 1.5886756456806513e-05 5.3232663025057810e-03
43 1.6488952088059271e-04 -1.8113562707041957e-05 -1.0795875600957813e-03
44 -9.7416136335758238e-04 -8.3284272651813762e-04 5.3751561064124811e-03
45 -1.0178163233209125e-03 7.4102846801622031e-04 -6.3745882808583789e-04
46 1.2958970254337579e-04 1.5886756456791148e-05 5.3232663025058772e-03
47 1.6488952088058748e-04 -1.8113562707049496e-05 -1.0795875600958203e-03
48 -9.7416136335759366e-04 -8.3284272651814803e-04 5.3751561064124855e-03
run_vdwl: -1.3875037702379507
run_coul: 0
run_stress: ! |-
-1.0950798483072388e+00 -1.0965501776879543e+00 -5.5691866561084535e-01 -7.8353909283032197e-16 -7.5145250540648381e-15 -1.1949322419481606e-03
run_forces: ! |2
1 2.0033030003525137e-03 8.9435705391029130e-10 -4.7625968392020532e-02
2 -1.1367384359795837e-05 9.1815719224718032e-05 4.2487909883465465e-02
3 -5.5282089115551557e-05 -2.6135646989168017e-09 -4.4732313434801885e-02
4 -2.3915909829547773e-04 2.2249799837368439e-06 4.0890200928313990e-02
5 2.0033030003524860e-03 8.9435706106602564e-10 -4.7625968392020428e-02
6 -1.1367384359823613e-05 9.1815719224701660e-05 4.2487909883465430e-02
7 -5.5282089115578446e-05 -2.6135647671131183e-09 -4.4732313434801836e-02
8 -2.3915909829547773e-04 2.2249799837172199e-06 4.0890200928314566e-02
9 -5.2020641072548406e-05 6.7005638625767475e-10 -4.4737290402994602e-02
10 -1.2511670468712049e-04 -4.3337535831548628e-06 4.1581350530843775e-02
11 5.1983012539478048e-05 6.7012239660759799e-10 -4.4737344911317957e-02
12 1.2512201515433533e-04 -4.3320284013805789e-06 4.1581381013272169e-02
13 -5.2020641072554044e-05 6.7005629369391428e-10 -4.4737290402994609e-02
14 -1.2511670468714348e-04 -4.3337535831713291e-06 4.1581350530843830e-02
15 5.1983012539505370e-05 6.7012235105247202e-10 -4.4737344911317853e-02
16 1.2512201515432167e-04 -4.3320284013572685e-06 4.1581381013272294e-02
17 5.5321930482132663e-05 -2.6135608037222913e-09 -4.4732367803430914e-02
18 2.3916115092586794e-04 2.2268497947506605e-06 4.0890218403155591e-02
19 -2.0033052131855867e-03 8.9429471662265853e-10 -4.7625968252325866e-02
20 1.1360021262163687e-05 9.1815863853997803e-05 4.2487896875878589e-02
21 5.5321930482154889e-05 -2.6135608655374853e-09 -4.4732367803430817e-02
22 2.3916115092584907e-04 2.2268497947312516e-06 4.0890218403155654e-02
23 -2.0033052131855616e-03 8.9429479706876566e-10 -4.7625968252325804e-02
24 1.1360021262174096e-05 9.1815863853997342e-05 4.2487896875878825e-02
25 -1.6486945106528091e-04 -1.8126101379958718e-05 -1.0797429438547676e-03
26 9.7414016722233848e-04 -8.3283489942476445e-04 5.3750161101709729e-03
27 1.0177937442917731e-03 7.4101905540415944e-04 -6.3761022896437550e-04
28 -1.2957001720401498e-04 1.5902818724243767e-05 5.3231291183569798e-03
29 -1.6486945106529950e-04 -1.8126101379940937e-05 -1.0797429438548231e-03
30 9.7414016722235670e-04 -8.3283489942476228e-04 5.3750161101709625e-03
31 1.0177937442917692e-03 7.4101905540416161e-04 -6.3761022896433907e-04
32 -1.2957001720399937e-04 1.5902818724231570e-05 5.3231291183569417e-03
33 9.2652190820307180e-05 4.0847599754035413e-06 -1.6054772616410785e-03
34 -8.4465929960344556e-05 2.6265700116475746e-07 4.7608118750052195e-03
35 -9.2668507953961839e-05 4.0705731901608693e-06 -1.6054854176848882e-03
36 8.4449929025630626e-05 2.4674500177709956e-07 4.7608124618308432e-03
37 9.2652190820296772e-05 4.0847599754594472e-06 -1.6054772616411949e-03
38 -8.4465929960378383e-05 2.6265700123594889e-07 4.7608118750052542e-03
39 -9.2668507953971814e-05 4.0705731901478047e-06 -1.6054854176848756e-03
40 8.4449929025618483e-05 2.4674500176496539e-07 4.7608124618310956e-03
41 -1.0177989405882203e-03 7.4101861929748436e-04 -6.3760029049130570e-04
42 1.2959039767826896e-04 1.5887198241880077e-05 5.3231402917910302e-03
43 1.6489096449514255e-04 -1.8112350701529705e-05 -1.0797248493375658e-03
44 -9.7414454676205060e-04 -8.3283460790769116e-04 5.3750266967793276e-03
45 -1.0177989405881721e-03 7.4101861929751580e-04 -6.3760029049122590e-04
46 1.2959039767822169e-04 1.5887198241890099e-05 5.3231402917910502e-03
47 1.6489096449514865e-04 -1.8112350701541984e-05 -1.0797248493375228e-03
48 -9.7414454676203553e-04 -8.3283460790775058e-04 5.3750266967792192e-03
...

126
unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn_notaper.yaml Normal file
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---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 18:41:00 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair ilp/graphene/hbn
atom full
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 16.0
post_commands: ! ""
input_file: in.bilayer
pair_style: hybrid/overlay ilp/graphene/hbn 16.0 0
pair_coeff: ! |
* * ilp/graphene/hbn BNCH.ILP B N C
extract: ! ""
natoms: 48
init_vdwl: -1.743417069575419
init_coul: 0
init_stress: ! |-
-1.4159677678324094e+00 -1.4175957592828763e+00 -8.2079275196077894e-01 0.0 0.0 -1.2386435158561861e-03
init_forces: ! |2
1 2.0850484065019883e-03 3.6862873864507151e-18 -5.0318618251118635e-02
2 -6.3446817540543932e-06 9.5024077809279612e-05 4.2760561141837801e-02
3 -4.9554482434026152e-05 -8.1315162936412833e-18 -4.7333694009245655e-02
4 -2.3873708476733480e-04 1.4944038076278483e-06 4.1104339963197040e-02
5 2.0850484065019900e-03 3.0357660829594124e-18 -5.0318618251118601e-02
6 -6.3446817540370459e-06 9.5024077809283949e-05 4.2760561141837863e-02
7 -4.9554482434004034e-05 -2.0003530082357557e-17 -4.7333694009245551e-02
8 -2.3873708476732872e-04 1.4944038076165726e-06 4.1104339963197123e-02
9 -5.1133673114476565e-05 -4.2825985813177425e-18 -4.7328374000982235e-02
10 -1.2855382161618828e-04 -3.5892733150040340e-06 4.1845863048816843e-02
11 5.1094314571888079e-05 -9.2394353886499081e-18 -4.7328430254607333e-02
12 1.2855900637380436e-04 -3.5874635791496971e-06 4.1845894619109855e-02
13 -5.1133673114468758e-05 5.4210108624275222e-20 -4.7328374000982200e-02
14 -1.2855382161621300e-04 -3.5892733149839627e-06 4.1845863048816802e-02
15 5.1094314571888079e-05 -1.8460236052460222e-17 -4.7328430254607312e-02
16 1.2855900637382496e-04 -3.5874635791107064e-06 4.1845894619109890e-02
17 4.9595925523595848e-05 -4.7802304378296440e-18 -4.7333750316999074e-02
18 2.3873932915433548e-04 1.4963296466885558e-06 4.1104357563481929e-02
19 -2.0850504910489491e-03 1.0522849122417783e-17 -5.0318618305247004e-02
20 6.3372526094387688e-06 9.5024193912500820e-05 4.2760547171829859e-02
21 4.9595925523599209e-05 1.0509561293057731e-18 -4.7333750316998997e-02
22 2.3873932915433646e-04 1.4963296466837175e-06 4.1104357563481873e-02
23 -2.0850504910489630e-03 -4.2831809164689798e-17 -5.0318618305246844e-02
24 6.3372526094248910e-06 9.5024193912522829e-05 4.2760547171829762e-02
25 -1.6288457344696859e-04 -1.8238152247257184e-05 9.5379191188832164e-05
26 1.0182995551939961e-03 -8.6641525713797730e-04 6.5970295316636436e-03
27 1.0604041695539059e-03 7.7139117932867849e-04 5.4135994220887943e-04
28 -1.2540699375438325e-04 1.6743748439636654e-05 6.5543328981639889e-03
29 -1.6288457344698247e-04 -1.8238152247225959e-05 9.5379191188821322e-05
30 1.0182995551939649e-03 -8.6641525713797123e-04 6.5970295316634528e-03
31 1.0604041695539443e-03 7.7139117932868467e-04 5.4135994220893408e-04
32 -1.2540699375435983e-04 1.6743748439636546e-05 6.5543328981640713e-03
33 9.3725416939480027e-05 3.9426681303011716e-06 -4.6805765375060782e-04
34 -8.5944868650094253e-05 -3.3863756950810271e-07 5.9498944235440096e-03
35 -9.3742626080580566e-05 3.9279108845123400e-06 -4.6806588898556445e-04
36 8.5927904006221408e-05 -3.5520455114131738e-07 5.9498948560586119e-03
37 9.3725416939479159e-05 3.9426681303317868e-06 -4.6805765375057583e-04
38 -8.5944868650128080e-05 -3.3863756950880066e-07 5.9498944235437754e-03
39 -9.3742626080576229e-05 3.9279108844955619e-06 -4.6806588898545658e-04
40 8.5927904006218372e-05 -3.5520455114406897e-07 5.9498948560586301e-03
41 -1.0604093518345942e-03 7.7139074370169154e-04 5.4137060014462714e-04
42 1.2542828980921278e-04 1.6727500981786547e-05 6.5543447221730429e-03
43 1.6290696486873053e-04 -1.8223830628457046e-05 9.5398084359375981e-05
44 -1.0183038866049599e-03 -8.6641493761418803e-04 6.5970409231580918e-03
45 -1.0604093518345931e-03 7.7139074370171051e-04 5.4137060014457867e-04
46 1.2542828980922080e-04 1.6727500981764446e-05 6.5543447221731157e-03
47 1.6290696486873449e-04 -1.8223830628478516e-05 9.5398084359388924e-05
48 -1.0183038866049608e-03 -8.6641493761419497e-04 6.5970409231580329e-03
run_vdwl: -1.7434201284130086
run_coul: 0
run_stress: ! |-
-1.4159735399871292e+00 -1.4176014949571309e+00 -8.2080149187142926e-01 -2.1449500026615373e-16 -1.7714821647888020e-15 -1.2386484789055200e-03
run_forces: ! |2
1 2.0850117908114097e-03 1.0161463491389217e-09 -5.0317981439628325e-02
2 -6.3437194577726987e-06 9.5025701239061859e-05 4.2760248404172425e-02
3 -4.9558828649647491e-05 -2.8627617254290035e-09 -4.7333123186150738e-02
4 -2.3873691985811830e-04 1.4944553106552229e-06 4.1104081968794406e-02
5 2.0850117908114453e-03 1.0161464421634681e-09 -5.0317981439628387e-02
6 -6.3437194577657598e-06 9.5025701239022950e-05 4.2760248404172314e-02
7 -4.9558828649683053e-05 -2.8627618450165031e-09 -4.7333123186150801e-02
8 -2.3873691985809662e-04 1.4944553106461156e-06 4.1104081968794330e-02
9 -5.1133422593300278e-05 7.5547760714921204e-10 -4.7327803360874096e-02
10 -1.2855412188890643e-04 -3.5895010384140685e-06 4.1845576403891582e-02
11 5.1094064803271807e-05 7.5555079194951369e-10 -4.7327859613308917e-02
12 1.2855930662305235e-04 -3.5876912710547494e-06 4.1845607973177879e-02
13 -5.1133422593287268e-05 7.5547762723405729e-10 -4.7327803360874242e-02
14 -1.2855412188890339e-04 -3.5895010383977919e-06 4.1845576403891596e-02
15 5.1094064803272566e-05 7.5555075467328774e-10 -4.7327859613308966e-02
16 1.2855930662306232e-04 -3.5876912710024113e-06 4.1845607973177948e-02
17 4.9600271065325580e-05 -2.8627573902157001e-09 -4.7333179492726606e-02
18 2.3873916427060956e-04 1.4963811844738990e-06 4.1104099568595440e-02
19 -2.0850138754365875e-03 1.0160778065162400e-09 -5.0317981493768628e-02
20 6.3362903110811795e-06 9.5025817345494392e-05 4.2760234434687100e-02
21 4.9600271065314522e-05 -2.8627574752175739e-09 -4.7333179492726564e-02
22 2.3873916427059666e-04 1.4963811844658860e-06 4.1104099568595440e-02
23 -2.0850138754366235e-03 1.0160777921810544e-09 -5.0317981493768635e-02
24 6.3362903110742406e-06 9.5025817345493959e-05 4.2760234434687017e-02
25 -1.6288606984034650e-04 -1.8236722175475704e-05 9.5216967993063707e-05
26 1.0182812312861281e-03 -8.6640626373293709e-04 6.5968711299294047e-03
27 1.0603851126650126e-03 7.7138037180120864e-04 5.4119317677753243e-04
28 -1.2540771098643044e-04 1.6744137902604281e-05 6.5541778235511557e-03
29 -1.6288606984038928e-04 -1.8236722175416289e-05 9.5216967993082789e-05
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31 1.0603851126649892e-03 7.7138037180129147e-04 5.4119317677749253e-04
32 -1.2540771098645993e-04 1.6744137902621953e-05 6.5541778235512944e-03
33 9.3723257649716975e-05 3.9423316345507744e-06 -4.6820173818218168e-04
34 -8.5943962571135429e-05 -3.3866278074822816e-07 5.9497600753296263e-03
35 -9.3740466418232955e-05 3.9275746001192263e-06 -4.6820997335027752e-04
36 8.5926998277192305e-05 -3.5522961929919531e-07 5.9497605077923395e-03
37 9.3723257649690628e-05 3.9423316345445131e-06 -4.6820173818211392e-04
38 -8.5943962571131960e-05 -3.3866278074772671e-07 5.9497600753297061e-03
39 -9.3740466418205850e-05 3.9275746001722167e-06 -4.6820997335035645e-04
40 8.5926998277160646e-05 -3.5522961930283416e-07 5.9497605077923222e-03
41 -1.0603902949286239e-03 7.7137993620434483e-04 5.4120383437409529e-04
42 1.2542900668491156e-04 1.6727890598687433e-05 6.5541896471255070e-03
43 1.6290846087229721e-04 -1.8222400738173032e-05 9.5235860757960438e-05
44 -1.0182855626908293e-03 -8.6640594419860580e-04 6.5968825210400628e-03
45 -1.0603902949286009e-03 7.7137993620434917e-04 5.4120383437400075e-04
46 1.2542900668490961e-04 1.6727890598721233e-05 6.5541896471255886e-03
47 1.6290846087231749e-04 -1.8222400738211376e-05 9.5235860757975237e-05
48 -1.0182855626908007e-03 -8.6640594419857295e-04 6.5968825210402865e-03
...

126
unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full.yaml Normal file
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@ -0,0 +1,126 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 19:01:13 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair kolmogorov/crespi/full
atom full
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 16.0
post_commands: ! ""
input_file: in.bilayer
pair_style: hybrid/overlay kolmogorov/crespi/full 16.0 1
pair_coeff: ! |
* * kolmogorov/crespi/full CH_taper.KC C C C
extract: ! ""
natoms: 48
init_vdwl: -1.2500397419624312
init_coul: 0
init_stress: ! |-
-1.0004429195951223e+00 -1.0032930381066463e+00 4.3070815061895146e-01 0.0 0.0 -1.7133324489474716e-02
init_forces: ! |2
1 2.8687289997477317e-03 -7.8062556418956319e-18 3.6613830361686965e-02
2 1.3226962450822509e-03 1.2611200091842689e-03 -6.4703224388507563e-02
3 -3.4774444393605684e-04 -1.3010426069826053e-17 3.8050724789394384e-02
4 -3.4400661847007637e-04 3.0925839103697773e-05 -6.5875665183461635e-02
5 2.8687289997477005e-03 -1.5612511283791264e-17 3.6613830361687000e-02
6 1.3226962450822808e-03 1.2611200091843045e-03 -6.4703224388507549e-02
7 -3.4774444393598919e-04 -5.2150124496552763e-17 3.8050724789394412e-02
8 -3.4400661847007550e-04 3.0925839103693002e-05 -6.5875665183461662e-02
9 -1.2644907900887740e-04 -8.1315162936412833e-18 3.8649557617062728e-02
10 -1.1324543171146572e-04 -5.6284413155996182e-06 -6.5027903599930381e-02
11 1.2639947077019444e-04 -2.2215980140585789e-17 3.8649533308935571e-02
12 1.1322659571519420e-04 -5.6051326608156769e-06 -6.5027878367048986e-02
13 -1.2644907900885008e-04 2.3256136599814070e-17 3.8649557617062749e-02
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15 1.2639947077014381e-04 -7.0749273952362690e-17 3.8649533308935564e-02
16 1.1322659571522879e-04 -5.6051326608175471e-06 -6.5027878367048930e-02
17 3.4780347512676035e-04 3.1573153108904045e-19 3.8050688506524509e-02
18 3.4403466466237793e-04 3.0949865189355873e-05 -6.5875656847228403e-02
19 -2.8687384226996960e-03 1.2450087305437732e-17 3.6613818386944344e-02
20 -1.3227054552782821e-03 1.2611207266151373e-03 -6.4703241285155699e-02
21 3.4780347512675867e-04 2.4633623930286376e-17 3.8050688506524544e-02
22 3.4403466466237533e-04 3.0949865189391902e-05 -6.5875656847228389e-02
23 -2.8687384226997285e-03 -1.2114236094873442e-16 3.6613818386944393e-02
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25 -3.4774444393599700e-04 -9.2157184661267877e-18 -3.8050724789394322e-02
26 1.3226962450822511e-03 -1.2611200091842659e-03 6.4703224388507466e-02
27 2.8687289997476766e-03 -2.1250362580715887e-17 -3.6613830361686889e-02
28 -3.4400661847007550e-04 -3.0925839103686985e-05 6.5875665183461676e-02
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32 -3.4400661847004514e-04 -3.0925839103694330e-05 6.5875665183461649e-02
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34 -1.1324543171148133e-04 5.6284413156027252e-06 6.5027903599930423e-02
35 -1.2644907900888000e-04 -9.8391347153059527e-18 -3.8649557617062437e-02
36 1.1322659571522738e-04 5.6051326608073988e-06 6.5027878367048986e-02
37 1.2639947077014413e-04 4.6109085516735093e-17 -3.8649533308935564e-02
38 -1.1324543171150865e-04 5.6284413156129404e-06 6.5027903599930312e-02
39 -1.2644907900887783e-04 -5.0401848493419887e-17 -3.8649557617062492e-02
40 1.1322659571519420e-04 5.6051326607950474e-06 6.5027878367048930e-02
41 -2.8687384226997710e-03 4.7556214837339464e-17 -3.6613818386944108e-02
42 3.4403466466238080e-04 -3.0949865189344834e-05 6.5875656847228375e-02
43 3.4780347512678995e-04 2.7966275061258421e-17 -3.8050688506524606e-02
44 -1.3227054552783079e-03 -1.2611207266151391e-03 6.4703241285155699e-02
45 -2.8687384226997693e-03 3.0234814582462649e-17 -3.6613818386944066e-02
46 3.4403466466241371e-04 -3.0949865189357960e-05 6.5875656847228403e-02
47 3.4780347512675510e-04 -4.1431557823760033e-17 -3.8050688506524565e-02
48 -1.3227054552782990e-03 -1.2611207266151820e-03 6.4703241285155616e-02
run_vdwl: -1.250048655581655
run_coul: 0
run_stress: ! |-
-1.0004370065912216e+00 -1.0032870501278353e+00 4.3059909389948547e-01 -3.0512762156502117e-16 1.4810330715847770e-15 -1.7133053394138682e-02
run_forces: ! |2
1 2.8687040337510585e-03 -2.1727982419360303e-08 3.6613767230361242e-02
2 1.3226761216838419e-03 1.2611192610103965e-03 -6.4700278384581700e-02
3 -3.4774048959829596e-04 -6.5329695842506266e-09 3.8050693623452148e-02
4 -3.4399690449135600e-04 3.0931288630288282e-05 -6.5872679966618428e-02
5 2.8687040337509414e-03 -2.1727982416324537e-08 3.6613767230361215e-02
6 1.3226761216838328e-03 1.2611192610103637e-03 -6.4700278384581755e-02
7 -3.4774048959831157e-04 -6.5329697417852023e-09 3.8050693623452293e-02
8 -3.4399690449132131e-04 3.0931288630341516e-05 -6.5872679966618358e-02
9 -1.2644870195377845e-04 -9.8156702533244537e-11 3.8649526065561227e-02
10 -1.1324486560407342e-04 -5.6284938931148765e-06 -6.5024950822206537e-02
11 1.2639909409585960e-04 -9.8445711624968110e-11 3.8649501756815911e-02
12 1.1322602979076438e-04 -5.6051853390437709e-06 -6.5024925590218899e-02
13 -1.2644870195375113e-04 -9.8156632886807482e-11 3.8649526065561317e-02
14 -1.1324486560405911e-04 -5.6284938930792740e-06 -6.5024950822206565e-02
15 1.2639909409583455e-04 -9.8445744733791953e-11 3.8649501756815870e-02
16 1.1322602979075462e-04 -5.6051853390539302e-06 -6.5024925590218899e-02
17 3.4779952031141985e-04 -6.5333858894565295e-09 3.8050657339932729e-02
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21 3.4779952031157007e-04 -6.5333859204723350e-09 3.8050657339932889e-02
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26 1.3226758258096682e-03 -1.2611202352806649e-03 6.4700279759489457e-02
27 2.8687023920407370e-03 2.3305742741057400e-08 -3.6613767021966469e-02
28 -3.4399811208785710e-04 -3.0930750484966575e-05 6.5872680514205861e-02
29 -3.4774026620052866e-04 5.4788301344756499e-09 -3.8050694958508983e-02
30 1.3226758258096626e-03 -1.2611202352806358e-03 6.4700279759489457e-02
31 2.8687023920407314e-03 2.3305742749297337e-08 -3.6613767021966427e-02
32 -3.4399811208790654e-04 -3.0930750484980141e-05 6.5872680514205958e-02
33 1.2639885814274838e-04 1.7430860588435232e-10 -3.8649502722412493e-02
34 -1.1324494267667476e-04 5.6283305711724153e-06 6.5024950991958153e-02
35 -1.2644846597469278e-04 1.7397032093721936e-10 -3.8649527031188770e-02
36 1.1322610689165884e-04 5.6050219889952428e-06 6.5024925759978203e-02
37 1.2639885814283360e-04 1.7430877254486095e-10 -3.8649502722412549e-02
38 -1.1324494267669341e-04 5.6283305709431489e-06 6.5024950991958139e-02
39 -1.2644846597468064e-04 1.7397049817716951e-10 -3.8649527031188825e-02
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41 -2.8687118148861238e-03 2.3305846951219172e-08 -3.6613755047197015e-02
42 3.4402615788549601e-04 -3.0954776578351879e-05 6.5872672178240693e-02
43 3.4779929687850922e-04 5.4792724940850910e-09 -3.8050658674962379e-02
44 -1.3226850358229400e-03 -1.2611209527917432e-03 6.4700296655504905e-02
45 -2.8687118148861242e-03 2.3305846874457658e-08 -3.6613755047197084e-02
46 3.4402615788544478e-04 -3.0954776578295039e-05 6.5872672178240735e-02
47 3.4779929687843897e-04 5.4792724213126788e-09 -3.8050658674962212e-02
48 -1.3226850358228897e-03 -1.2611209527918239e-03 6.4700296655504780e-02
...

126
unittest/force-styles/tests/manybody-pair-kolmogorov_crespi_full_notaper.yaml Normal file
View File

@ -0,0 +1,126 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 15 19:06:34 2021
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
pair kolmogorov/crespi/full
atom full
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 16.0
post_commands: ! ""
input_file: in.bilayer
pair_style: hybrid/overlay kolmogorov/crespi/full 16.0 0
pair_coeff: ! |
* * kolmogorov/crespi/full CH.KC C C C
extract: ! ""
natoms: 48
init_vdwl: -1.2319861234762621
init_coul: 0
init_stress: ! |-
-1.1008420461559216e+00 -1.1059574121005133e+00 1.9501897055379741e-01 0.0 0.0 -1.5182584087439038e-02
init_forces: ! |2
1 2.7578315641555162e-03 -3.0357660829594124e-18 4.1533172062176493e-02
2 1.2588944124766973e-03 1.1188632453424979e-03 -6.5272327121384435e-02
3 -2.7478683204608390e-04 -8.0230960763927328e-18 4.2197936430518210e-02
4 -2.9454797299274370e-04 2.5016995713589751e-05 -6.6888523602123898e-02
5 2.7578315641554889e-03 -1.5178830414797062e-17 4.1533172062176521e-02
6 1.2588944124767164e-03 1.1188632453425370e-03 -6.5272327121384408e-02
7 -2.7478683204601537e-04 -5.8221656662471588e-17 4.2197936430518279e-02
8 -2.9454797299274544e-04 2.5016995713579072e-05 -6.6888523602123925e-02
9 -9.9550461818177349e-05 -4.5672016515951874e-18 4.2881244934310968e-02
10 -8.9376686817712898e-05 -3.9953386427702976e-06 -6.5900411970681708e-02
11 9.9502582131880363e-05 -1.8143445730187113e-17 4.2881235234728650e-02
12 8.9358399770402756e-05 -3.9749130157838919e-06 -6.5900379165394929e-02
13 -9.9550461818153496e-05 2.3418766925686896e-17 4.2881244934310996e-02
14 -8.9376686817732847e-05 -3.9953386427169006e-06 -6.5900411970681708e-02
15 9.9502582131827562e-05 -7.7708496647004022e-17 4.2881235234728796e-02
16 8.9358399770424440e-05 -3.9749130157734564e-06 -6.5900379165394957e-02
17 2.7484214272895964e-04 -4.4452289071905682e-18 4.2197913495242940e-02
18 2.9457391733397659e-04 2.5037988057733265e-05 -6.6888509865507970e-02
19 -2.7578389951520565e-03 1.2809996898682004e-17 4.1533158826483590e-02
20 -1.2589020697706256e-03 1.1188638120596694e-03 -6.5272346190055328e-02
21 2.7484214272896311e-04 2.3479753297889205e-17 4.2197913495243079e-02
22 2.9457391733397653e-04 2.5037988057775138e-05 -6.6888509865507970e-02
23 -2.7578389951520709e-03 -1.2185643619304939e-16 4.1533158826483604e-02
24 -1.2589020697706512e-03 1.1188638120596733e-03 -6.5272346190055328e-02
25 -2.7478683204603272e-04 -1.2468324983583301e-18 -4.2197936430518238e-02
26 1.2588944124767121e-03 -1.1188632453425023e-03 6.5272327121384421e-02
27 2.7578315641554356e-03 -2.6020852139652106e-17 -4.1533172062176479e-02
28 -2.9454797299273850e-04 -2.5016995713583283e-05 6.6888523602123814e-02
29 -2.7478683204602925e-04 3.7892865928368380e-17 -4.2197936430518307e-02
30 1.2588944124766739e-03 -1.1188632453424724e-03 6.5272327121384463e-02
31 2.7578315641555275e-03 -4.0115480381963664e-17 -4.1533172062176452e-02
32 -2.9454797299271942e-04 -2.5016995713586458e-05 6.6888523602123898e-02
33 9.9502582131834392e-05 -3.7269449679189215e-20 -4.2881235234728567e-02
34 -8.9376686817722005e-05 3.9953386427603932e-06 6.5900411970681694e-02
35 -9.9550461818180818e-05 -1.3674499900473425e-17 -4.2881244934310996e-02
36 8.9358399770429102e-05 3.9749130157800633e-06 6.5900379165395040e-02
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