Skip to content

Commit

Permalink
Merge branch 'pair-tests-aug4' of github.com:abhiShandy/lammps into p…
Browse files Browse the repository at this point in the history 
…air-tests-aug4
  • Loading branch information
@abhiShandy
abhiShandy committed Aug 4, 2020
2 parents 5592bac + f407db6 commit f895904
Show file tree
Hide file tree
Showing 16 changed files with 1,124 additions and 12 deletions.
14 changes: 4 additions & 10 deletions src/USER-MISC/pair_cosine_squared.cpp
View file
Expand Up @@ -323,11 +323,8 @@ void PairCosineSquared::read_restart_settings(FILE *fp)
void PairCosineSquared::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
{
fprintf(fp, "%d %g %g %g", i, epsilon[i][i], sigma[i][i], cut[i][i]);
if (wcaflag[i][i]) fprintf(fp, " wca");
fprintf(fp, "\n");
}
fprintf(fp, "%d %g %g %g %s\n", i, epsilon[i][i], sigma[i][i], cut[i][i],
(wcaflag[i][i] ? "wca" : ""));
}

/* ----------------------------------------------------------------------
Expand All @@ -338,11 +335,8 @@ void PairCosineSquared::write_data_all(FILE *fp)
{
for (int i = 1; i <= atom->ntypes; i++)
for (int j = i; j <= atom->ntypes; j++)
{
fprintf(fp, "%d %d %g %g %g", i, j, epsilon[i][j], sigma[i][j], cut[i][j]);
if (wcaflag[i][j]) fprintf(fp, " wca");
fprintf(fp, "\n");
}
fprintf(fp, "%d %d %g %g %g %s\n", i, j, epsilon[i][j], sigma[i][j],
cut[i][j], (wcaflag[i][j] ? "wca" : ""));
}

/* ---------------------------------------------------------------------- */
Expand Down
4 changes: 2 additions & 2 deletions src/USER-OMP/ewald_omp.cpp
View file
Expand Up @@ -155,7 +155,7 @@ void EwaldOMP::compute(int eflag, int vflag)
const double fac = qscale*q[i];
f[i][0] += fac*ek[i][0];
f[i][1] += fac*ek[i][1];
f[i][2] += fac*ek[i][2];
if (slabflag != 2) f[i][2] += fac*ek[i][2];
}

// global energy
Expand Down Expand Up @@ -222,7 +222,7 @@ void EwaldOMP::compute(int eflag, int vflag)
virial[5] = v5 * qscale;
}

if (slabflag) slabcorr();
if (slabflag == 1) slabcorr();
}

/* ---------------------------------------------------------------------- */
Expand Down
92 changes: 92 additions & 0 deletions unittest/force-styles/tests/kspace-ewald_nozforce.yaml
View file
@@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:14:07 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab nozforce
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 -5.2206771887658943e-01 8.2092716641334329e-02 0.0000000000000000e+00
2 2.1693903829318817e-01 -2.7927861552229305e-01 0.0000000000000000e+00
3 -3.4431684378643801e-02 -9.3072637218381445e-03 0.0000000000000000e+00
4 1.6297859881038013e-01 2.8852601805448030e-02 0.0000000000000000e+00
5 1.6019985134449477e-01 7.5436361467604754e-02 0.0000000000000000e+00
6 5.6481531228200665e-01 4.1679985765871463e-01 0.0000000000000000e+00
7 -3.4209721978750263e-01 -3.9984396831970670e-01 0.0000000000000000e+00
8 -1.4129044569095472e-01 -6.1689555678793007e-01 0.0000000000000000e+00
9 1.8222478940751916e-01 3.2011243047943372e-01 0.0000000000000000e+00
10 -5.1661247919076315e-02 1.1067475077169277e-01 0.0000000000000000e+00
11 -8.4669875945943968e-02 1.5095743463211175e-01 0.0000000000000000e+00
12 4.5741440577763515e-01 -4.2654712552449048e-01 0.0000000000000000e+00
13 -1.5597032418106432e-01 1.1611461366044702e-01 0.0000000000000000e+00
14 -1.7228226924755827e-01 1.3656996830861831e-01 0.0000000000000000e+00
15 -1.3781820350751567e-01 8.5592039476758322e-02 0.0000000000000000e+00
16 -3.4310225376566400e-01 4.3356489402218990e-01 0.0000000000000000e+00
17 1.3398758000490049e-01 -4.1297852445140776e-01 0.0000000000000000e+00
18 7.3018610540764362e-01 1.5461055670151038e+00 0.0000000000000000e+00
19 -2.5925238656641114e-01 -7.7445922519024368e-01 0.0000000000000000e+00
20 -3.9378990654178680e-01 -7.0329956300491681e-01 0.0000000000000000e+00
21 5.1865366949828340e-01 5.4317145701042313e-01 0.0000000000000000e+00
22 -2.9464392578389154e-01 -1.2315564069397771e-01 0.0000000000000000e+00
23 -2.8787383348123141e-01 -2.9290360518755271e-01 0.0000000000000000e+00
24 6.2598634622894167e-02 1.7443480404415288e+00 0.0000000000000000e+00
25 1.2975379714426077e-01 -7.0440473186448149e-01 0.0000000000000000e+00
26 -2.2233830537492869e-01 -9.7471462858413116e-01 0.0000000000000000e+00
27 -8.5924682160715782e-01 1.6508884428561106e+00 0.0000000000000000e+00
28 5.7108983323284834e-01 -9.1775706639800869e-01 0.0000000000000000e+00
29 4.1169480682986315e-01 -8.0573566099654348e-01 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 -5.0922198207275216e-01 8.3299374769207374e-02 0.0000000000000000e+00
2 2.0313997125119648e-01 -2.8559662507968914e-01 0.0000000000000000e+00
3 -3.4169529669450076e-02 -9.1320476095310878e-03 0.0000000000000000e+00
4 1.6415735470196405e-01 2.7630906100053938e-02 0.0000000000000000e+00
5 1.5801741050662524e-01 7.5219480567487992e-02 0.0000000000000000e+00
6 5.5924732284848488e-01 4.1159692353723032e-01 0.0000000000000000e+00
7 -3.4278065443293276e-01 -4.0379989711671849e-01 0.0000000000000000e+00
8 -1.2932327988973355e-01 -6.1414548453877604e-01 0.0000000000000000e+00
9 1.7224295378348622e-01 3.1583564204538828e-01 0.0000000000000000e+00
10 -5.3287915345397070e-02 1.1165778094386405e-01 0.0000000000000000e+00
11 -8.6512483505532381e-02 1.5455497998789855e-01 0.0000000000000000e+00
12 4.6260824709191073e-01 -4.2658119411285045e-01 0.0000000000000000e+00
13 -1.5764562974893831e-01 1.1682487185077797e-01 0.0000000000000000e+00
14 -1.7358231824085660e-01 1.3774426850511587e-01 0.0000000000000000e+00
15 -1.3804091748748470e-01 8.4301227071595833e-02 0.0000000000000000e+00
16 -3.5428477826991744e-01 4.4004208038718706e-01 0.0000000000000000e+00
17 1.4336979258817731e-01 -4.0685018683212876e-01 0.0000000000000000e+00
18 7.7410627953828881e-01 1.6016860432757520e+00 0.0000000000000000e+00
19 -2.7106489742044282e-01 -7.9223413845691382e-01 0.0000000000000000e+00
20 -4.2043235259953632e-01 -7.3414545899552996e-01 0.0000000000000000e+00
21 5.2066128136749024e-01 4.5609238431952892e-01 0.0000000000000000e+00
22 -2.9124694813290708e-01 -8.0658431270677095e-02 0.0000000000000000e+00
23 -2.8864262412198810e-01 -2.5712303806367826e-01 0.0000000000000000e+00
24 7.6818103390669135e-02 1.6938501771318075e+00 0.0000000000000000e+00
25 1.1774898875879186e-01 -6.8178289845849072e-01 0.0000000000000000e+00
26 -2.2401379838848151e-01 -9.4803798767516445e-01 0.0000000000000000e+00
27 -8.6795336552829527e-01 1.6456749267345261e+00 0.0000000000000000e+00
28 5.7535731007479385e-01 -9.1129108719960294e-01 0.0000000000000000e+00
29 4.1472845895276644e-01 -8.0463259181767532e-01 0.0000000000000000e+00
...
92 changes: 92 additions & 0 deletions unittest/force-styles/tests/kspace-ewald_slab.yaml
View file
@@ -0,0 +1,92 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:13:06 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace ewald
pre_commands: ! |
boundary p p f
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify compute no
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify slab 3.0
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 -5.3361753409266011e-01 7.2474050630486397e-02 -6.4892582168941204e-01
2 2.2165421230159843e-01 -2.7138675475622931e-01 4.4457208586650132e-01
3 -3.4462492700023370e-02 -9.4931581561452788e-03 -1.6711339189600608e-02
4 1.6009467653921222e-01 2.9594196149645171e-02 8.5910075300645775e-02
5 1.6281154846043450e-01 7.6523848827386901e-02 1.2400830089289680e-01
6 5.6482815940123376e-01 4.1388410715112561e-01 2.8179415394244917e-01
7 -3.2347418968868985e-01 -3.8985992716544621e-01 -5.8912235651112477e-01
8 -1.5697672190959872e-01 -6.1072935315288612e-01 -5.4342135647690193e-01
9 2.0036414047167639e-01 3.1834021781947897e-01 6.2895476343064571e-01
10 -4.8718325250782540e-02 1.0867974111969349e-01 1.1812338716397977e-01
11 -8.1947442204853740e-02 1.4701736521312425e-01 1.3219906208471702e-01
12 4.4443345101739523e-01 -4.1951797407500613e-01 -4.8455970153751715e-01
13 -1.5091465015529718e-01 1.1319749135622954e-01 1.9844251818681755e-01
14 -1.6824697215186588e-01 1.3301143412013644e-01 1.8777190897285814e-01
15 -1.3378178085909101e-01 8.5124374218749618e-02 1.5833739770846003e-01
16 -3.1204295604225468e-01 4.1843152851912041e-01 1.4963263649359766e+00
17 8.5511143393385391e-02 -3.9838711770989677e-01 -1.7490848000302388e+00
18 6.9767841561183264e-01 1.4639305171423875e+00 -3.0981283271233360e+00
19 -2.6697437980225314e-01 -7.2857256379977620e-01 1.6659099083426288e+00
20 -3.5571914072318572e-01 -6.3987749489841428e-01 1.5765048845575460e+00
21 4.4008649447955778e-01 6.1604386171178460e-01 -2.6905997408022140e+00
22 -2.3908793489681074e-01 -1.7899897276005095e-01 1.3460104136165247e+00
23 -2.4624199934626004e-01 -3.2941875813690191e-01 1.3107547628013068e+00
24 -3.9796432380874887e-02 1.6972667611172640e+00 -1.9461999021646923e+00
25 1.8342452954779850e-01 -6.8606343405120163e-01 1.0350282338917181e+00
26 -1.8860502022248327e-01 -9.6009532237242456e-01 9.2299303243823538e-01
27 -8.8701614364017456e-01 1.6758866889894808e+00 -2.3733465293128266e+00
28 5.6438686171708552e-01 -9.2660913774932463e-01 1.2668162312477351e+00
29 4.4235048312594993e-01 -8.2039621530239382e-01 1.1596423894562287e+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 -5.1961230445122764e-01 7.3575054602555187e-02 -5.8782096428192632e-01
2 2.0737787805944638e-01 -2.7767027752058837e-01 4.0659266771773472e-01
3 -3.4157183789806395e-02 -9.2872029558395599e-03 -1.3999532798838633e-02
4 1.6119110046521443e-01 2.8213855094480825e-02 7.5084865228924047e-02
5 1.6033190269875908e-01 7.6208487852502046e-02 1.1132609100506854e-01
6 5.5816641477874607e-01 4.0764127470290545e-01 2.0735398759101753e-01
7 -3.2378703810724269e-01 -3.9319841391731630e-01 -5.2600192619734398e-01
8 -1.4329109288808964e-01 -6.0719216040848112e-01 -4.7011357224994710e-01
9 1.8940418938467887e-01 3.1356657181921910e-01 5.8144817743273647e-01
10 -5.0661801622413370e-02 1.0963746206085294e-01 1.0771935003720641e-01
11 -8.4219594563415601e-02 1.5068732481535566e-01 1.2086035128812209e-01
12 4.5058066316352680e-01 -4.1965300997537580e-01 -4.4232729500288048e-01
13 -1.5285664247459638e-01 1.1407805589048045e-01 1.8500838861223956e-01
14 -1.6987452549004867e-01 1.3423386493466799e-01 1.7560310176136040e-01
15 -1.3422814848275488e-01 8.3779612871949335e-02 1.4301817966786870e-01
16 -3.2542370126003872e-01 4.2440677047308406e-01 1.4335299477840748e+00
17 9.6856707559469610e-02 -3.9089156801277541e-01 -1.6845244027602280e+00
18 7.4327290959697911e-01 1.5227435820791153e+00 -2.9781652275623647e+00
19 -2.7839567210225469e-01 -7.4881016624168151e-01 1.6126171023084344e+00
20 -3.8359735553826746e-01 -6.7326569047148088e-01 1.5161210715596880e+00
21 4.4499838541358216e-01 5.2614861393462908e-01 -2.5742849592390571e+00
22 -2.3781939875175795e-01 -1.3417062095022572e-01 1.2921387941874185e+00
23 -2.4865386687420440e-01 -2.9204348870999131e-01 1.2536524910607787e+00
24 -2.7009830231122915e-02 1.6399415444568417e+00 -1.8553269783213893e+00
25 1.7085514123353013e-01 -6.6072824112130302e-01 9.8605585674205232e-01
26 -1.8797937383041033e-01 -9.2896608996524477e-01 8.7828261535355356e-01
27 -8.9321057146686433e-01 1.6735627941182389e+00 -2.2616319987044329e+00
28 5.6823371983147408e-01 -9.2136775625072376e-01 1.2081850450570102e+00
29 4.4350908973911252e-01 -8.2118018320585484e-01 1.0995987727231249e+00
...
89 changes: 89 additions & 0 deletions unittest/force-styles/tests/kspace-pppm_ad.yaml
View file
@@ -0,0 +1,89 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 23:41:05 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
kspace_modify diff ad
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 -5.2190552483240504e-01 8.2215660125449910e-02 2.1562510687635308e-01
2 2.1688492922158006e-01 -2.7925754494210148e-01 -1.3475851711075856e-01
3 -3.4433780539372766e-02 -9.3080401397713161e-03 1.9946515121537497e-02
4 1.6298363144871159e-01 2.8852574995354187e-02 -7.7991973020595448e-02
5 1.6020080634095873e-01 7.5444652671782991e-02 -3.7755259818804385e-02
6 5.6477072987817123e-01 4.1662939458948800e-01 -6.7626554141135908e-01
7 -3.4225036495285266e-01 -3.9975321844717421e-01 3.9309446284614519e-01
8 -1.4147017312863627e-01 -6.1703403264688339e-01 3.3918069668674772e-01
9 1.8232198380374839e-01 3.2014912718177990e-01 5.0759587052937802e-02
10 -5.1657897166574047e-02 1.1069981259090211e-01 -1.4453578529580773e-02
11 -8.4673206429331058e-02 1.5094729097074927e-01 -3.9280952977654118e-02
12 4.5740376190440463e-01 -4.2661352934770252e-01 3.4598069576133893e-02
13 -1.5597055294038675e-01 1.1610500483923950e-01 2.6864655811928758e-02
14 -1.7227861422280979e-01 1.3657106446192188e-01 1.0362233925080433e-02
15 -1.3780327920314928e-01 8.5582114730635261e-02 -1.4351270198922383e-02
16 -3.4323156212151129e-01 4.3357019531694702e-01 5.3239325221806300e-01
17 1.3402214386771832e-01 -4.1305079865155553e-01 -7.8800470348767349e-01
18 7.3014951850334719e-01 1.5462800166860855e+00 -1.3880551411655564e+00
19 -2.5908782420113941e-01 -7.7455581497150594e-01 7.7125030861538357e-01
20 -3.9391369036316565e-01 -7.0342769415374096e-01 7.3132018323692538e-01
21 5.1910913958843041e-01 5.4313103019469455e-01 -1.1628229618860246e+00
22 -2.9473410777301406e-01 -1.2311564595211141e-01 5.8336226019074866e-01
23 -2.8782785670419653e-01 -2.9274193967355583e-01 5.5604399887687406e-01
24 6.2322817487943091e-02 1.7445317328698158e+00 -2.7815756488577065e-01
25 1.2981924994005456e-01 -7.0432397581382311e-01 2.2595768386921172e-01
26 -2.2236541834270865e-01 -9.7444382994819789e-01 7.4657003819541226e-02
27 -8.5888765373480247e-01 1.6510887259944620e+00 -9.3669589163422240e-01
28 5.7120372216050941e-01 -9.1801674838950753e-01 5.4086807462233377e-01
29 4.1158865003556910e-01 -8.0556698320749920e-01 4.4319718513097422e-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 -5.0851035689707347e-01 8.3696555043868248e-02 2.3876103578012289e-01
2 2.0269500296160084e-01 -2.8566084530493419e-01 -1.4768980230715259e-01
3 -3.4149549824842813e-02 -9.1096255360812017e-03 2.1027124878922020e-02
4 1.6407322665447230e-01 2.7543237880400185e-02 -8.1650381125245516e-02
5 1.5795307453619775e-01 7.5146642808884764e-02 -4.3102318836215306e-02
6 5.5858655824964387e-01 4.1062166071688444e-01 -7.0833320830121149e-01
7 -3.4252896722559306e-01 -4.0301916145464445e-01 4.1400582326311725e-01
8 -1.2891789242336010e-01 -6.1369656246734849e-01 3.7324458574304409e-01
9 1.7198056029026496e-01 3.1561822993733335e-01 2.9064184554255378e-02
10 -5.3384756870646026e-02 1.1163429145031226e-01 -1.9088184643301136e-02
11 -8.6639665929675702e-02 1.5448768096869939e-01 -4.3306360587871774e-02
12 4.6274725673167144e-01 -4.2644123215982821e-01 5.4479106601223251e-02
13 -1.5766900006413620e-01 1.1680271709764924e-01 2.0763662244827025e-02
14 -1.7360426441134205e-01 1.3767109040914424e-01 5.6888469695047074e-03
15 -1.3805221342682228e-01 8.4201012576434475e-02 -2.2177896561252766e-02
16 -3.5518996943169867e-01 4.4006867240492986e-01 5.1082655547890199e-01
17 1.4400857876322506e-01 -4.0699830909162821e-01 -7.6530886527820341e-01
18 7.7393165302423195e-01 1.6017507072615027e+00 -1.3409853624530406e+00
19 -2.7071818390746438e-01 -7.9223345352994712e-01 7.5621073676474493e-01
20 -4.2049840596814830e-01 -7.3420774282105383e-01 7.0848870900832073e-01
21 5.2122509312530685e-01 4.5597505930162413e-01 -1.1107261761660470e+00
22 -2.9128515790641207e-01 -8.0613672237653297e-02 5.6064446348032770e-01
23 -2.8861393156712373e-01 -2.5701868264885419e-01 5.3100694843604468e-01
24 7.6698855685783468e-02 1.6940933642215197e+00 -2.6162067912782094e-01
25 1.1767506627649887e-01 -6.8175455522281470e-01 2.1303383143101082e-01
26 -2.2407094233551839e-01 -9.4780669819062580e-01 6.5351553291355655e-02
27 -8.6753518072936853e-01 1.6458040748756146e+00 -8.8831962627355365e-01
28 5.7555739921439630e-01 -9.1151110474305508e-01 5.1452525143161265e-01
29 4.1455128111018325e-01 -8.0436495399115582e-01 4.1605616735204209e-01
...

0 comments on commit f895904

Please sign in to comment.