Merge pull request #2280 from lammps/gridcomm-tiled
Support for tiled decompositions in PPPM
This commit is contained in:
Axel Kohlmeyer
94
unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml
Normal file
94
unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml
Normal file
@ -0,0 +1,94 @@
|
||||
---
|
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lammps_version: 30 Jun 2020
|
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date_generated: Sun Jul 12 19:14:30 202
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epsilon: 7.5e-14
|
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prerequisites: ! |
|
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atom full
|
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pair coul/long
|
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kspace pppm/cg
|
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pre_commands: ! ""
|
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post_commands: ! |
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set atom 22*23 charge 0.0
|
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set atom 25*26 charge 0.0
|
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set atom 28*29 charge 0.0
|
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set type 5 charge 0.0
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comm_style tiled
|
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pair_modify compute no
|
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kspace_style pppm/cg 1.0e-6
|
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kspace_modify gewald 0.3
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balance 0.0 rcb
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input_file: in.fourmol
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pair_style: coul/long 8.0
|
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pair_coeff: ! |
|
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* *
|
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extract: ! ""
|
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natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01
|
||||
2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02
|
||||
3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02
|
||||
4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02
|
||||
5 7.8220840962476321e-02 5.8018673691041286e-02 -6.0298251586383647e-02
|
||||
6 1.6642601835640428e-02 5.4813636460583826e-01 -5.9948263006137181e-01
|
||||
7 7.4422159409041455e-02 -5.2976037824286260e-01 2.8745376504092163e-01
|
||||
8 5.1715645698484136e-01 -8.4224353212928849e-01 3.9252943496496401e-01
|
||||
9 -2.8698074414725644e-01 3.8846246184711297e-01 -8.8735165696061394e-02
|
||||
10 -1.4119088048501882e-01 1.7101059256234674e-01 -2.1093128275588843e-02
|
||||
11 -1.9802109162868770e-01 2.3799905238132363e-01 -6.9205308272233729e-02
|
||||
12 5.9829442228003460e-01 -6.6570589694338889e-01 1.8052289946052447e-01
|
||||
13 -1.4432183109305963e-01 2.1119613677613439e-01 -3.7953547334912435e-02
|
||||
14 -2.1057539442776216e-01 1.9833568369952351e-01 -4.3863660550604380e-02
|
||||
15 -1.8510184013940739e-01 1.4558620355697388e-01 -6.3736986322272177e-02
|
||||
16 -8.7068540567994446e-01 8.0781838347116530e-01 7.4023620199055895e-01
|
||||
17 6.8573068239024604e-01 -5.4365714223217854e-01 -9.1523962812961923e-01
|
||||
18 9.0711753065407197e-01 1.6157336473023263e+00 -1.6708191809635238e+00
|
||||
19 -3.2812987976759644e-01 -8.1654277506424433e-01 9.6628327138680947e-01
|
||||
20 -4.4090177907687206e-01 -7.7838783137249912e-01 8.4583048867481425e-01
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01
|
||||
2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02
|
||||
3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02
|
||||
4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02
|
||||
5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02
|
||||
6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01
|
||||
7 7.1172361943358894e-02 -5.3339808852688553e-01 3.1182624682757953e-01
|
||||
8 5.1931682876258478e-01 -8.4009257264924786e-01 4.1437713723636871e-01
|
||||
9 -2.8926485235033661e-01 3.8545218869697995e-01 -9.6445715585120301e-02
|
||||
10 -1.4130393273230371e-01 1.7154601844601167e-01 -2.4319589810512892e-02
|
||||
11 -1.9820651458435656e-01 2.3998861307221755e-01 -7.2850168561931314e-02
|
||||
12 6.0180481293740029e-01 -6.6352386739919189e-01 1.9241766558675899e-01
|
||||
13 -1.4512210035912929e-01 2.1001807770143230e-01 -4.0833849803347325e-02
|
||||
14 -2.1221325118484802e-01 1.9911652392243312e-01 -4.7359593324180368e-02
|
||||
15 -1.8584239277230100e-01 1.4355785962059972e-01 -6.8625732013099072e-02
|
||||
16 -8.6818324744564379e-01 8.1248951063969599e-01 7.2669223824162077e-01
|
||||
17 6.8330419262914510e-01 -5.4635175697697436e-01 -9.0599066050100585e-01
|
||||
18 9.4795190549104413e-01 1.6607978960168899e+00 -1.6003547491287762e+00
|
||||
19 -3.4101870572315529e-01 -8.2840317570845334e-01 9.3657904772766076e-01
|
||||
20 -4.6581300504277079e-01 -8.0258437941651817e-01 8.0884475080737095e-01
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
99
unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
Normal file
99
unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
Normal file
@ -0,0 +1,99 @@
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---
|
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lammps_version: 21 Jul 2020
|
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date_generated: Thu Aug 20 23:05:29 202
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epsilon: 2.5e-13
|
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prerequisites: ! |
|
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atom full
|
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pair lj/long/coul/long
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kspace pppm/disp
|
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pre_commands: ! ""
|
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post_commands: ! |
|
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pair_modify compute no
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald 0.5
|
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kspace_modify force/disp/real 0.001
|
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kspace_modify force/disp/kspace 0.005
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kspace_modify diff ad
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input_file: in.fourmol
|
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pair_style: lj/long/coul/long long off 7.0
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pair_coeff: ! |
|
||||
1 1 0.02 2.5
|
||||
2 2 0.005 1.0
|
||||
2 4 0.005 0.5
|
||||
3 3 0.02 3.2
|
||||
4 4 0.015 3.1
|
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5 5 0.015 3.1
|
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extract: ! |
|
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epsilon 2
|
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sigma 2
|
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cut_coul 0
|
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natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 6.9724769730763625e-11 -6.2917196472420914e-11 -1.7553582754737637e-11
|
||||
2 7.6094811340731255e-13 -1.1540411942409495e-12 1.6298559231496556e-13
|
||||
3 3.9430185022927007e-11 -1.9017673718233126e-11 -1.6651673285376923e-13
|
||||
4 1.5917087679856494e-12 -7.5219417810712124e-13 3.9732355364959770e-13
|
||||
5 1.3754210730241487e-12 -5.2393248740046831e-13 -5.8786972569898321e-13
|
||||
6 2.4324626429202970e-11 -5.9541975521081885e-12 1.1615602625372913e-11
|
||||
7 3.9335920395601978e-11 -4.5805387197461763e-12 4.9818207226960900e-11
|
||||
8 1.9840262237451370e-11 6.2076746170376731e-12 -4.0963480752166205e-13
|
||||
9 6.7032491388560462e-14 2.8806602906466370e-14 -5.1168576901689580e-13
|
||||
10 -9.5639153188399775e-12 1.6260508185384930e-11 5.9852790016982401e-12
|
||||
11 -2.1047310133618033e-13 7.9345765138879343e-13 7.5666446278699520e-13
|
||||
12 -2.9173061030991263e-11 3.7633064986308384e-12 1.7460466677353034e-11
|
||||
13 -1.4524529065361568e-12 3.3470067557100611e-13 6.2185091609144014e-13
|
||||
14 -7.3138369212027322e-13 1.0248711043717948e-13 1.1305113696402957e-12
|
||||
15 -9.5037504870165340e-13 -3.5714658367712204e-13 3.9441042026885766e-13
|
||||
16 -2.2415639659259037e-11 2.7640113997479121e-11 -1.1642230752605363e-11
|
||||
17 -2.1208473166391679e-11 3.8522058586534765e-11 -4.6846216614724886e-11
|
||||
18 -1.8040308770875740e-11 -5.7279008382924961e-11 7.2376750640813174e-11
|
||||
19 -3.8160168113867275e-14 -1.0975133018216530e-12 1.5219157003617188e-12
|
||||
20 -8.2805108197841928e-13 -1.1974415437385753e-12 1.4978331961150702e-12
|
||||
21 -8.9475625142751869e-11 6.3090972691297525e-11 7.4019219615381729e-11
|
||||
22 -1.5546663673414098e-12 1.1916129263874209e-12 1.5208406092298733e-12
|
||||
23 -1.6319521654857783e-12 1.1826485038559488e-12 1.4904048534083759e-12
|
||||
24 -1.5641127395622623e-11 -5.8519640828036183e-11 -7.6239449591252700e-11
|
||||
25 1.1910315964875356e-13 -1.1889645936751337e-12 -1.4555354381968814e-12
|
||||
26 -7.1757130498965896e-13 -1.1745493969901884e-12 -1.5212605958363234e-12
|
||||
27 8.0820809208387831e-11 6.3170487105530568e-11 -6.5474684007301223e-11
|
||||
28 1.6363504379062180e-12 1.1991903709725124e-12 -1.1721879859607168e-12
|
||||
29 1.5216247551162307e-12 1.1846825159982258e-12 -1.4010202583443579e-12
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 6.9638112975627505e-11 -6.2952655433984510e-11 -1.7520579341404558e-11
|
||||
2 7.5441280063952564e-13 -1.1565278235052112e-12 1.5428964869214424e-13
|
||||
3 3.9495752841065062e-11 -1.9092781431624742e-11 -1.4273797798954887e-13
|
||||
4 1.5925753071119834e-12 -7.5018590838065349e-13 4.0694176768714727e-13
|
||||
5 1.3773389032846222e-12 -5.2518353267880336e-13 -5.8790169309916104e-13
|
||||
6 2.4346713154520441e-11 -6.0219217022078622e-12 1.1556637696922417e-11
|
||||
7 3.9348886643182682e-11 -4.5159528947341432e-12 4.9885111934485096e-11
|
||||
8 1.9778099538765962e-11 6.2897367226276710e-12 -4.3131958485496316e-13
|
||||
9 6.3695687649969267e-14 3.3892963902521213e-14 -5.1413748665229894e-13
|
||||
10 -9.6012722021579935e-12 1.6233041014363616e-11 6.0003996378633241e-12
|
||||
11 -2.0949350984685278e-13 7.9562479682529135e-13 7.6275214731002570e-13
|
||||
12 -2.9254571969811829e-11 3.7981192304699482e-12 1.7545839680382277e-11
|
||||
13 -1.4582673940336726e-12 3.2818654537516632e-13 6.2347550527444227e-13
|
||||
14 -7.3106004851428835e-13 1.1022739695233736e-13 1.1369294512424691e-12
|
||||
15 -9.4060413626822731e-13 -3.5126188279055496e-13 3.8676904179416883e-13
|
||||
16 -2.2408460889929651e-11 2.7657483426256059e-11 -1.1741964403647136e-11
|
||||
17 -2.1298916095589507e-11 3.8489167711847335e-11 -4.6910251494943480e-11
|
||||
18 -1.7957271474310740e-11 -5.7234788024451294e-11 7.2383088876515692e-11
|
||||
19 -3.6288894307680100e-14 -1.0943572602766692e-12 1.5210320121776364e-12
|
||||
20 -8.3935575478300129e-13 -1.1966327701053927e-12 1.4966158763399045e-12
|
||||
21 -8.9447202173297866e-11 6.3082241565048134e-11 7.4014350079233694e-11
|
||||
22 -1.5510607489175700e-12 1.1907296946509683e-12 1.5210644252358221e-12
|
||||
23 -1.6318182177140126e-12 1.1841207226717162e-12 1.4885209322729697e-12
|
||||
24 -1.5676362809971050e-11 -5.8529118094744956e-11 -7.6215807688416359e-11
|
||||
25 1.0742373795185689e-13 -1.1875074064094843e-12 -1.4571756878225340e-12
|
||||
26 -7.1286524148732120e-13 -1.1757034686897436e-12 -1.5207002392359802e-12
|
||||
27 8.0828500068665394e-11 6.3165679701490667e-11 -6.5424272562687016e-11
|
||||
28 1.6362386625442489e-12 1.1989853840181747e-12 -1.1753814351696325e-12
|
||||
29 1.5246414975786595e-12 1.1846002567244795e-12 -1.4036250137375415e-12
|
||||
...
|
||||
98
unittest/force-styles/tests/kspace-pppm_disp_only.yaml
Normal file
98
unittest/force-styles/tests/kspace-pppm_disp_only.yaml
Normal file
@ -0,0 +1,98 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Thu Aug 20 23:05:29 202
|
||||
epsilon: 2.5e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair lj/long/coul/long
|
||||
kspace pppm/disp
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify compute no
|
||||
kspace_style pppm/disp 1.0e-4
|
||||
kspace_modify gewald 0.5
|
||||
kspace_modify force/disp/real 0.001
|
||||
kspace_modify force/disp/kspace 0.005
|
||||
input_file: in.fourmol
|
||||
pair_style: lj/long/coul/long long off 7.0
|
||||
pair_coeff: ! |
|
||||
1 1 0.02 2.5
|
||||
2 2 0.005 1.0
|
||||
2 4 0.005 0.5
|
||||
3 3 0.02 3.2
|
||||
4 4 0.015 3.1
|
||||
5 5 0.015 3.1
|
||||
extract: ! |
|
||||
epsilon 2
|
||||
sigma 2
|
||||
cut_coul 0
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
90
unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml
Normal file
90
unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml
Normal file
@ -0,0 +1,90 @@
|
||||
---
|
||||
lammps_version: 21 Jul 2020
|
||||
date_generated: Mon Aug 3 23:27:35 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
kspace pppm/stagger
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
comm_style tiled
|
||||
pair_modify compute no
|
||||
kspace_style pppm/stagger 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
balance 0.0 rcb
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 -5.2227715900845750e-01 8.1950519891037896e-02 2.1568864750376832e-01
|
||||
2 2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01
|
||||
3 -3.4431410110235108e-02 -9.3026609475793179e-03 1.9970153652663108e-02
|
||||
4 1.6294612553322482e-01 2.8820208915782589e-02 -7.8041537992552090e-02
|
||||
5 1.6018614143950777e-01 7.5432356753115826e-02 -3.7722588054429150e-02
|
||||
6 5.6492988309033354e-01 4.1696814706534630e-01 -6.7673476362799612e-01
|
||||
7 -3.4216205471660566e-01 -4.0009165524095192e-01 3.9325085501474977e-01
|
||||
8 -1.4121658810415072e-01 -6.1694926607232958e-01 3.3967088097622000e-01
|
||||
9 1.8213420211015810e-01 3.2023550501078568e-01 5.0865716213608053e-02
|
||||
10 -5.1659753410710330e-02 1.1063713004312387e-01 -1.4434062323990951e-02
|
||||
11 -8.4675426404111437e-02 1.5093767469541053e-01 -3.9273222694910556e-02
|
||||
12 4.5743278086428246e-01 -4.2657803621344026e-01 3.4765791147615285e-02
|
||||
13 -1.5598326968651899e-01 1.1609333380277490e-01 2.6827585674639255e-02
|
||||
14 -1.7229830712699734e-01 1.3660265515995373e-01 1.0364293545061238e-02
|
||||
15 -1.3779624948415931e-01 8.5611514314178239e-02 -1.4417936578185790e-02
|
||||
16 -3.4309620718952316e-01 4.3358259515061448e-01 5.3264911488862143e-01
|
||||
17 1.3394866253126306e-01 -4.1287506953147796e-01 -7.8819987038465467e-01
|
||||
18 7.3032854805187175e-01 1.5459002190369358e+00 -1.3876618467094484e+00
|
||||
19 -2.5946241349817661e-01 -7.7450328984918526e-01 7.7107291114413901e-01
|
||||
20 -3.9364379163465191e-01 -7.0318115064463305e-01 7.3145133273582563e-01
|
||||
21 5.1854207039779388e-01 5.4316140431986648e-01 -1.1630561612460866e+00
|
||||
22 -2.9474924657955082e-01 -1.2314722330232061e-01 5.8311514555951505e-01
|
||||
23 -2.8773056143507980e-01 -2.9281856868591627e-01 5.5619506923778372e-01
|
||||
24 6.2752036539684239e-02 1.7441478631220706e+00 -2.7849000426516041e-01
|
||||
25 1.2955239352175907e-01 -7.0427160638100861e-01 2.2582608971039136e-01
|
||||
26 -2.2227598237037974e-01 -9.7470415379148345e-01 7.4514829391794934e-02
|
||||
27 -8.5917766336431800e-01 1.6506499588643100e+00 -9.3704596621935576e-01
|
||||
28 5.7091533654326099e-01 -9.1760299361767794e-01 5.4073727763352530e-01
|
||||
29 4.1187460365847078e-01 -8.0559715142821642e-01 4.4313023169089372e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 -5.0888488962950285e-01 8.3430404180325907e-02 2.3883070350075583e-01
|
||||
2 2.0290231222263222e-01 -2.8552521628160221e-01 -1.4795322214007761e-01
|
||||
3 -3.4147227596864727e-02 -9.1044423234983921e-03 2.1050772312966981e-02
|
||||
4 1.6403639693437871e-01 2.7510909903057143e-02 -8.1700222473303191e-02
|
||||
5 1.5793837855428028e-01 7.5134684921661865e-02 -4.3070400148934276e-02
|
||||
6 5.5874989482134696e-01 4.1097082705147381e-01 -7.0880717747024347e-01
|
||||
7 -3.4244419763693645e-01 -4.0336810330768602e-01 4.1416013762933518e-01
|
||||
8 -1.2867011168103898e-01 -6.1360944335177758e-01 3.7373621646565264e-01
|
||||
9 1.7179361391284365e-01 3.1570434896702448e-01 2.9166730933101400e-02
|
||||
10 -5.3386439917058298e-02 1.1157104966535075e-01 -1.9069019877901452e-02
|
||||
11 -8.6641568612711800e-02 1.5447778751280100e-01 -4.3302035139313286e-02
|
||||
12 4.6277613291799979e-01 -4.2640261166652782e-01 5.4642934467963714e-02
|
||||
13 -1.5768096764682599e-01 1.1678927823658505e-01 2.0726708870285715e-02
|
||||
14 -1.7362409264878331e-01 1.3769878891777848e-01 5.6914483198930487e-03
|
||||
15 -1.3804334923445472e-01 8.4232584350085404e-02 -2.2242211531143450e-02
|
||||
16 -3.5505453326610353e-01 4.4007379281236625e-01 5.1108930583976653e-01
|
||||
17 1.4393262437860022e-01 -4.0681625150263201e-01 -7.6550494257092949e-01
|
||||
18 7.7411316765167837e-01 1.6013845677120058e+00 -1.3406161587038208e+00
|
||||
19 -2.7109483507409249e-01 -7.9220736692047411e-01 7.5606765561780620e-01
|
||||
20 -4.2022391372143653e-01 -7.3398564926630305e-01 7.0862056036484811e-01
|
||||
21 5.2066744810063004e-01 4.5601151336785911e-01 -1.1109669200204870e+00
|
||||
22 -2.9131419157235938e-01 -8.0660148622295896e-02 5.6037505807873789e-01
|
||||
23 -2.8851937111607945e-01 -2.5707916023569388e-01 5.3115241105748146e-01
|
||||
24 7.7132406285747662e-02 1.6936935947231240e+00 -2.6197671637095088e-01
|
||||
25 1.1739827770831035e-01 -6.8172720908194795e-01 2.1292828073010400e-01
|
||||
26 -2.2399952098390596e-01 -9.4806186651755442e-01 6.5237310702708273e-02
|
||||
27 -8.6781949013350235e-01 1.6453631212617197e+00 -8.8867885380482659e-01
|
||||
28 5.7526918079966904e-01 -9.1110567278710985e-01 5.1441520143469011e-01
|
||||
29 4.1483886618353916e-01 -8.0439411171811659e-01 4.1599644392583446e-01
|
||||
...
|
||||
90
unittest/force-styles/tests/kspace-pppm_tiled.yaml
Normal file
90
unittest/force-styles/tests/kspace-pppm_tiled.yaml
Normal file
@ -0,0 +1,90 @@
|
||||
---
|
||||
lammps_version: 30 Jun 2020
|
||||
date_generated: Sun Jul 12 19:14:29 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
kspace pppm
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
comm_style tiled
|
||||
pair_modify compute no
|
||||
kspace_style pppm 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
balance 0.0 rcb
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
init_forces: ! |2
|
||||
1 -5.2239274535568314e-01 8.2051545744881466e-02 2.1533594847972076e-01
|
||||
2 2.1712968366442176e-01 -2.7928074334318026e-01 -1.3471540076656802e-01
|
||||
3 -3.4442019165638028e-02 -9.3084265599194874e-03 1.9948062571124484e-02
|
||||
4 1.6298334373562443e-01 2.8852998088186425e-02 -7.8001870103674154e-02
|
||||
5 1.6024289196964533e-01 7.5428818157230709e-02 -3.7746220978715959e-02
|
||||
6 5.6503043686117405e-01 4.1669523647698320e-01 -6.7638762712651512e-01
|
||||
7 -3.4224573570118516e-01 -3.9969025602522534e-01 3.9331747529410527e-01
|
||||
8 -1.4133104801408738e-01 -6.1685378954692482e-01 3.3931746208503027e-01
|
||||
9 1.8219762821810317e-01 3.2009822401929577e-01 5.0881307357289934e-02
|
||||
10 -5.1688860353236589e-02 1.1069131959908671e-01 -1.4422029744161480e-02
|
||||
11 -8.4689878918105269e-02 1.5099315110947911e-01 -3.9231342126204188e-02
|
||||
12 4.5754413540574290e-01 -4.2644798683690410e-01 3.4587713233253971e-02
|
||||
13 -1.5596780753830558e-01 1.1607584778590280e-01 2.6865880696619902e-02
|
||||
14 -1.7231427615749528e-01 1.3653099035839830e-01 1.0392517888507409e-02
|
||||
15 -1.3787738509698347e-01 8.5569383216123673e-02 -1.4365596072224287e-02
|
||||
16 -3.4322564010548312e-01 4.3371633953160166e-01 5.3259611401138551e-01
|
||||
17 1.3414272886699793e-01 -4.1322529572771644e-01 -7.8812435933765979e-01
|
||||
18 7.3073447759345089e-01 1.5456517688814524e+00 -1.3881786173290165e+00
|
||||
19 -2.5943625025418654e-01 -7.7424664728587522e-01 7.7105598737678260e-01
|
||||
20 -3.9409193260988501e-01 -7.0311103001458264e-01 7.3171724652214931e-01
|
||||
21 5.1856078926614546e-01 5.4286369838352699e-01 -1.1629548434823531e+00
|
||||
22 -2.9453203152655405e-01 -1.2298517567747463e-01 5.8298446261040782e-01
|
||||
23 -2.8798525475710529e-01 -2.9277384277527774e-01 5.5631883166904628e-01
|
||||
24 6.2753212217437501e-02 1.7443957830145815e+00 -2.7814103479849506e-01
|
||||
25 1.2986161832727383e-01 -7.0443921770565177e-01 2.2578528867489417e-01
|
||||
26 -2.2254044464386455e-01 -9.7470640011041609e-01 7.4360754308868779e-02
|
||||
27 -8.5917998510192983e-01 1.6512375326941557e+00 -9.3680672362601536e-01
|
||||
28 5.7118802253451917e-01 -9.1790362039827855e-01 5.4063664700585301e-01
|
||||
29 4.1157232663919069e-01 -8.0588020505345637e-01 4.4297396570656278e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 -5.0900177524332380e-01 8.3541312360770559e-02 2.3847626933913957e-01
|
||||
2 2.0293760437213748e-01 -2.8570861986354196e-01 -1.4764907529922344e-01
|
||||
3 -3.4158170718364404e-02 -9.1103261103567309e-03 2.1028676255224140e-02
|
||||
4 1.6407381836362508e-01 2.7543938443804754e-02 -8.1661581263582694e-02
|
||||
5 1.5799678256598612e-01 7.5131693181657300e-02 -4.3093731729494773e-02
|
||||
6 5.5884729319027959e-01 4.1070142887655381e-01 -7.0845348552640675e-01
|
||||
7 -3.4252252488516066e-01 -4.0296980848156633e-01 4.1421689597710110e-01
|
||||
8 -1.2877561673829283e-01 -6.1352311819313976e-01 3.7338100957587267e-01
|
||||
9 1.7184965305565320e-01 3.1557352532666366e-01 2.9184166085517198e-02
|
||||
10 -5.3416314160604578e-02 1.1162618970928689e-01 -1.9056641624128120e-02
|
||||
11 -8.6656970143397835e-02 1.5453217862588842e-01 -4.3260381230061914e-02
|
||||
12 4.6288691229484780e-01 -4.2627837697985460e-01 5.4462739307820834e-02
|
||||
13 -1.5766510975402218e-01 1.1677248221389504e-01 2.0765584899621815e-02
|
||||
14 -1.7364037400975366e-01 1.3763067517397995e-01 5.7227400340144263e-03
|
||||
15 -1.3812467553300772e-01 8.4189156813104071e-02 -2.2189341317061961e-02
|
||||
16 -3.5518552554301230e-01 4.4020942653600509e-01 5.1103809754957041e-01
|
||||
17 1.4412978936104159e-01 -4.0716931333084577e-01 -7.6542748703258823e-01
|
||||
18 7.7452008907550252e-01 1.6011444029485182e+00 -1.3411322152836536e+00
|
||||
19 -2.7106696803117064e-01 -7.9194312531475608e-01 7.5606651125297675e-01
|
||||
20 -4.2067655880426469e-01 -7.3392054862184575e-01 7.0888202878660511e-01
|
||||
21 5.2066009642687827e-01 4.5571443252966459e-01 -1.1108598505670140e+00
|
||||
22 -2.9107834596471255e-01 -8.0497477430417727e-02 5.6024739795440914e-01
|
||||
23 -2.8876713232015855e-01 -2.5703387138535833e-01 5.3126570223700098e-01
|
||||
24 7.7134065884385553e-02 1.6939505170091371e+00 -2.6162012529552015e-01
|
||||
25 1.1769649007263155e-01 -6.8190526638151339e-01 2.1287906681296132e-01
|
||||
26 -2.2425351267435142e-01 -9.4806947839154443e-01 6.5072664668127181e-02
|
||||
27 -8.6783221113018416e-01 1.6459489466934927e+00 -8.8842216340655056e-01
|
||||
28 5.7554532106965894e-01 -9.1140444835486800e-01 5.1430957288504053e-01
|
||||
29 4.1454386992115411e-01 -8.0467652760281361e-01 4.1582695595428282e-01
|
||||
...
|
||||
Reference in New Issue
Block a user