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Merge pull request #2304 from akohlmey/collected-small-changes 

Collected small changes for the next patch release
This commit is contained in:
Axel Kohlmeyer 2020-08-24 11:43:42 -04:00 committed by GitHub
parent 7e1a3bd4d5 47a44732e7
commit 93e4ed9770
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
37 changed files with 3058 additions and 150 deletions
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8
doc/src/fix_restrain.rst
View File

@ -13,7 +13,7 @@ Syntax
* ID, group-ID are documented in :doc:`fix <fix>` command
* restrain = style name of this fix command
* one or more keyword/arg pairs may be appended
* keyword = *bond* or *angle* or *dihedral*
* keyword = *bond* or *lbound* or *angle* or *dihedral*
.. parsed-literal::
@ -23,7 +23,7 @@ Syntax
r0start = equilibrium bond distance at start of run (distance units)
r0stop = equilibrium bond distance at end of run (optional) (distance units). If not
specified it is assumed to be equal to r0start
*lbond* args = atom1 atom2 Kstart Kstop r0start (r0stop)
*lbound* args = atom1 atom2 Kstart Kstop r0start (r0stop)
atom1,atom2 = IDs of 2 atoms in bond
Kstart,Kstop = restraint coefficients at start/end of run (energy units)
r0start = equilibrium bond distance at start of run (distance units)
@ -46,7 +46,7 @@ Examples
.. code-block:: LAMMPS
fix holdem all restrain bond 45 48 2000.0 2000.0 2.75
fix holdem all restrain lbond 45 48 2000.0 2000.0 2.75
fix holdem all restrain lbound 45 48 2000.0 2000.0 2.75
fix holdem all restrain dihedral 1 2 3 4 2000.0 2000.0 120.0
fix holdem all restrain bond 45 48 2000.0 2000.0 2.75 dihedral 1 2 3 4 2000.0 2000.0 120.0
fix texas_holdem all restrain dihedral 1 2 3 4 0.0 2000.0 120.0 dihedral 1 2 3 5 0.0 2000.0 -120.0 dihedral 1 2 3 6 0.0 2000.0 0.0
@ -150,7 +150,7 @@ is included in :math:`K`.
----------
The *lbond* keyword applies a lower bound bond restraint to the specified atoms
The *lbound* keyword applies a lower bound bond restraint to the specified atoms
using the same functional form used by the :doc:`bond_style harmonic <bond_harmonic>` command if the distance between
the atoms is smaller than the equilibrium bond distance and 0 otherwise. The potential associated with
the restraint is

25
src/KSPACE/pair_buck_long_coul_long.cpp
View File

@ -90,6 +90,8 @@ void PairBuckLongCoulLong::settings(int narg, char **arg)
error->warning(FLERR,"Using largest cutoff for buck/long/coul/long");
if (!*(++arg))
error->all(FLERR,"Cutoffs missing in pair_style buck/long/coul/long");
if (!((ewald_order^ewald_off) & (1<<6)))
dispersionflag = 0;
if (ewald_off & (1<<6))
error->all(FLERR,"LJ6 off not supported in pair_style buck/long/coul/long");
if (!((ewald_order^ewald_off) & (1<<1)))
@ -387,6 +389,7 @@ void PairBuckLongCoulLong::write_restart_settings(FILE *fp)
fwrite(&ncoultablebits,sizeof(int),1,fp);
fwrite(&tabinner,sizeof(double),1,fp);
fwrite(&ewald_order,sizeof(int),1,fp);
fwrite(&dispersionflag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
@ -403,6 +406,7 @@ void PairBuckLongCoulLong::read_restart_settings(FILE *fp)
utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
}
MPI_Bcast(&cut_buck_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
@ -411,6 +415,7 @@ void PairBuckLongCoulLong::read_restart_settings(FILE *fp)
MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
@ -529,8 +534,7 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
if (eflag) ecoul = qiqj*(etable[k]+f*detable[k]-t.f);
}
}
}
else force_coul = ecoul = 0.0;
} else force_coul = ecoul = 0.0;
if (rsq < cut_bucksqi[typej]) { // buckingham
double rn = r2inv*r2inv*r2inv,
@ -543,16 +547,14 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
force_buck =
r*expr*buck1i[typej]-g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq;
if (eflag) evdwl = expr*buckai[typej]-g6*((a2+1.0)*a2+0.5)*x2;
}
else { // special case
} else { // special case
double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej]-
g8*(((6.0*a2+6.0)*a2+3.0)*a2+1.0)*x2*rsq+t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -
g6*((a2+1.0)*a2+0.5)*x2+t*buckci[typej];
}
}
else { //table real space
} else { //table real space
union_int_float_t disp_t;
disp_t.f = rsq;
const int disp_k = (disp_t.i & ndispmask)>>ndispshiftbits;
@ -560,21 +562,18 @@ void PairBuckLongCoulLong::compute(int eflag, int vflag)
if (ni == 0) {
force_buck = r*expr*buck1i[typej]-(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej];
if (eflag) evdwl = expr*buckai[typej]-(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej];
}
else { //speial case
} else { //special case
double f = special_lj[ni], t = rn*(1.0-f);
force_buck = f*r*expr*buck1i[typej] -(fdisptable[disp_k]+f_disp*dfdisptable[disp_k])*buckci[typej] +t*buck2i[typej];
if (eflag) evdwl = f*expr*buckai[typej] -(edisptable[disp_k]+f_disp*dedisptable[disp_k])*buckci[typej]+t*buckci[typej];
}
}
}
else { // cut
} else { // cut
if (ni == 0) {
force_buck = r*expr*buck1i[typej]-rn*buck2i[typej];
if (eflag) evdwl = expr*buckai[typej] -
rn*buckci[typej]-offseti[typej];
}
else { // special case
} else { // special case
double f = special_lj[ni];
force_buck = f*(r*expr*buck1i[typej]-rn*buck2i[typej]);
if (eflag)
@ -1018,7 +1017,7 @@ double PairBuckLongCoulLong::single(int i, int j, int itype, int jtype,
g6*((a2+1.0)*a2+0.5)*x2+t*buck_c[itype][jtype];
} else { // cut
force_buck =
buck1[itype][jtype]*r*expr-factor_buck*buck_c[itype][jtype]*r6inv;
factor_buck*(buck1[itype][jtype]*r*expr-buck2[itype][jtype]*r6inv);
eng += buck_a[itype][jtype]*expr-
factor_buck*(buck_c[itype][jtype]*r6inv-offset[itype][jtype]);
}

5
src/KSPACE/pair_lj_long_coul_long.cpp
View File

@ -92,6 +92,8 @@ void PairLJLongCoulLong::settings(int narg, char **arg)
error->warning(FLERR,"Using largest cutoff for lj/long/coul/long");
if (!*(++arg))
error->all(FLERR,"Cutoffs missing in pair_style lj/long/coul/long");
if (!((ewald_order^ewald_off) & (1<<6)))
dispersionflag = 0;
if (!((ewald_order^ewald_off) & (1<<1)))
error->all(FLERR,
"Coulomb cut not supported in pair_style lj/long/coul/long");
@ -386,6 +388,7 @@ void PairLJLongCoulLong::write_restart_settings(FILE *fp)
fwrite(&ncoultablebits,sizeof(int),1,fp);
fwrite(&tabinner,sizeof(double),1,fp);
fwrite(&ewald_order,sizeof(int),1,fp);
fwrite(&dispersionflag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
@ -402,6 +405,7 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
}
MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
MPI_Bcast(&cut_coul,1,MPI_DOUBLE,0,world);
@ -410,6 +414,7 @@ void PairLJLongCoulLong::read_restart_settings(FILE *fp)
MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------

5
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -1440,6 +1440,8 @@ void PairLJLongTIP4PLong::settings(int narg, char **arg)
if (!comm->me && ewald_order==((1<<1)|(1<<6)))
error->warning(FLERR,
"Using largest cutoff for pair_style lj/long/tip4p/long");
if (!((ewald_order^ewald_off) & (1<<6)))
dispersionflag = 0;
if (!((ewald_order^ewald_off)&(1<<1)))
error->all(FLERR,
"Coulomb cut not supported in pair_style lj/long/tip4p/long");
@ -1532,6 +1534,7 @@ void PairLJLongTIP4PLong::write_restart_settings(FILE *fp)
fwrite(&ncoultablebits,sizeof(int),1,fp);
fwrite(&tabinner,sizeof(double),1,fp);
fwrite(&ewald_order,sizeof(int),1,fp);
fwrite(&dispersionflag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
@ -1554,6 +1557,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp)
utils::sfread(FLERR,&ncoultablebits,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&tabinner,sizeof(double),1,fp,NULL,error);
utils::sfread(FLERR,&ewald_order,sizeof(int),1,fp,NULL,error);
utils::sfread(FLERR,&dispersionflag,sizeof(int),1,fp,NULL,error);
}
MPI_Bcast(&typeO,1,MPI_INT,0,world);
@ -1569,6 +1573,7 @@ void PairLJLongTIP4PLong::read_restart_settings(FILE *fp)
MPI_Bcast(&ncoultablebits,1,MPI_INT,0,world);
MPI_Bcast(&tabinner,1,MPI_DOUBLE,0,world);
MPI_Bcast(&ewald_order,1,MPI_INT,0,world);
MPI_Bcast(&dispersionflag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------

2
src/image.cpp
View File

@ -651,7 +651,7 @@ void Image::draw_cylinder(double *x, double *y,
double c = surface[0] * surface[0] + surface[1] * surface[1] - radsq;
double partial = b*b - 4*a*c;
if (partial < 0) continue;
if ((partial < 0.0) || (a == 0.0)) continue;
partial = sqrt (partial);
double t = (-b + partial) / (2*a);

33
src/math_extra.h
View File

@ -169,10 +169,13 @@ inline void MathExtra::zero3(double *v)
inline void MathExtra::norm3(double *v)
{
double scale = 1.0/sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]);
v[0] *= scale;
v[1] *= scale;
v[2] *= scale;
const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2];
if (val > 0.0) {
const double scale = 1.0/sqrt(val);
v[0] *= scale;
v[1] *= scale;
v[2] *= scale;
}
}
/* ----------------------------------------------------------------------
@ -181,10 +184,13 @@ inline void MathExtra::norm3(double *v)
inline void MathExtra::normalize3(const double *v, double *ans)
{
double scale = 1.0/sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]);
ans[0] = v[0]*scale;
ans[1] = v[1]*scale;
ans[2] = v[2]*scale;
const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2];
if (val > 0.0) {
double scale = 1.0/sqrt(val);
ans[0] = v[0]*scale;
ans[1] = v[1]*scale;
ans[2] = v[2]*scale;
}
}
/* ----------------------------------------------------------------------
@ -194,10 +200,13 @@ inline void MathExtra::normalize3(const double *v, double *ans)
inline void MathExtra::snormalize3(const double length, const double *v,
double *ans)
{
double scale = length/sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]);
ans[0] = v[0]*scale;
ans[1] = v[1]*scale;
ans[2] = v[2]*scale;
const double val = v[0]*v[0]+v[1]*v[1]+v[2]*v[2];
if (val > 0.0) {
double scale = length/sqrt(val);
ans[0] = v[0]*scale;
ans[1] = v[1]*scale;
ans[2] = v[2]*scale;
}
}
/* ----------------------------------------------------------------------

8
src/molecule.cpp
View File

@ -879,7 +879,7 @@ void Molecule::masses(char *line)
void Molecule::bonds(int flag, char *line)
{
int tmp,itype;
int itype;
tagint m,atom1,atom2;
int newton_bond = force->newton_bond;
@ -947,7 +947,7 @@ void Molecule::bonds(int flag, char *line)
void Molecule::angles(int flag, char *line)
{
int tmp,itype;
int itype;
tagint m,atom1,atom2,atom3;
int newton_bond = force->newton_bond;
@ -1031,7 +1031,7 @@ void Molecule::angles(int flag, char *line)
void Molecule::dihedrals(int flag, char *line)
{
int tmp,itype;
int itype;
tagint m,atom1,atom2,atom3,atom4;
int newton_bond = force->newton_bond;
@ -1131,7 +1131,7 @@ void Molecule::dihedrals(int flag, char *line)
void Molecule::impropers(int flag, char *line)
{
int tmp,itype;
int itype;
tagint m,atom1,atom2,atom3,atom4;
int newton_bond = force->newton_bond;

13
unittest/force-styles/test_pair_style.cpp
View File

@ -651,6 +651,14 @@ TEST(PairStyle, omp)
EXPECT_THAT(output, StartsWith("LAMMPS ("));
EXPECT_THAT(output, HasSubstr("Loop time"));
if (utils::strmatch(test_config.pair_style, "^dpd")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
GTEST_SKIP();
}
// abort if running in parallel and not all atoms are local
const int nlocal = lmp->atom->nlocal;
ASSERT_EQ(lmp->atom->natoms, nlocal);
@ -823,11 +831,11 @@ TEST(PairStyle, intel)
GTEST_SKIP();
}
if (test_config.pair_style == "rebo") {
if ((test_config.pair_style == "rebo") || utils::strmatch(test_config.pair_style, "^dpd")) {
std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp, test_config);
if (!verbose) ::testing::internal::GetCapturedStdout();
std::cerr << "Skipping pair style rebo/intel\n";
GTEST_SKIP();
}
@ -1105,6 +1113,7 @@ TEST(PairStyle, single)
// Pair styles colloid and yukawa/colloid are also not compatible with this single tester
if ((test_config.pair_style.substr(0, 7) == "colloid") ||
(test_config.pair_style.substr(0, 14) == "yukawa/colloid") ||
(test_config.pair_style.substr(0, 3) == "dpd") ||
(test_config.pair_style.substr(0, 3) == "eam") ||
((test_config.pair_style.substr(0, 6) == "hybrid") &&
(test_config.pair_style.find("eam") != std::string::npos))) {

89
unittest/force-styles/tests/atomic-pair-momb.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 23:12:52 202
epsilon: 7.5e-13
prerequisites: ! |
pair momb
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: momb 8.0 0.75 20.0
pair_coeff: ! |
* * 6.08 0.317 2.340 24.18 11.51
extract: ! ""
natoms: 32
init_vdwl: -10463.8858411894
init_coul: 0
init_stress: ! |-
-4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00
init_forces: ! |2
1 9.1779737606466472e-01 1.0649256879602969e+00 1.8647482702851059e-01
2 -6.8246058322387171e-02 -4.2957614486128420e-01 -8.6291497938984207e-01
3 3.9953169826771884e-01 1.1195193117296665e+00 -7.0134655404352486e-02
4 2.4163864174710614e-01 3.6313608266275355e-01 -1.4333810412820149e+00
5 -3.1485150269312179e-01 9.3052465695103059e-01 2.0665520687586447e-01
6 1.1053187647374259e+00 8.1612597673927256e-01 8.5671825566479942e-01
7 -1.4899543531328430e+00 1.0079450541179826e+00 1.7083730404960251e-01
8 4.7096536804979650e-01 8.7231297766410965e-01 5.0931903061909090e-01
9 -7.4380452189091528e-01 1.7300907409270283e-01 9.5334187434027606e-01
10 -6.8003884008907534e-01 -7.7133062052232226e-01 -5.2076102134690094e-01
11 2.0153802036145052e-01 -5.4773290316032330e-01 -3.7251111652770907e-01
12 -1.6222679176365018e-01 -1.3242375966992643e+00 3.1518711307915559e-01
13 1.9327714401552143e-01 1.3716724899419197e-01 -2.9440156071424972e-01
14 1.7434846379560076e+00 -7.2247662260948275e-01 5.6658961716309353e-01
15 -2.2500875336000448e-01 7.9527943480303787e-02 1.4010784444828028e-01
16 -5.4772001201417808e-01 -1.8113987723596616e+00 6.2175508315254824e-01
17 4.1605079927678235e-01 9.1776014994995680e-01 -2.0584737455204238e-01
18 -5.5370143571121488e-01 -8.6403414401177203e-01 -4.5790174259767991e-01
19 -6.3164238169289888e-01 1.5002771943588256e-01 -1.0230265788981807e+00
20 -4.5352710135810392e-01 1.1332653391922127e+00 8.9282494327958661e-01
21 2.0779621053977699e+00 7.3480383919743719e-01 1.2330733436361418e-01
22 2.1003366213861696e-01 -8.0572257040939022e-01 -6.5036623256560278e-01
23 -2.1731399273501317e-01 2.0523614494481954e+00 -7.8338354146043754e-01
24 -3.2485536709313934e-01 3.6830723226397355e-01 -6.7013966942484515e-01
25 2.5537647464916580e-01 -4.2065999942606103e-01 -7.1504327717196625e-01
26 -1.4421031281622732e-01 -2.2950413771189941e+00 3.3561887461840012e-01
27 -1.3111010582509373e+00 -9.8192773819109558e-01 6.4411368964739957e-01
28 -1.3239338534385681e-01 1.3157915406361003e+00 6.3873582614624169e-01
29 1.0452359380463001e+00 1.1872921401452996e+00 -2.0608439037307891e-01
30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02
31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01
32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01
run_vdwl: -10465.8413515726
run_coul: 0
run_stress: ! |-
-4.5989233668382385e+03 -4.6177593858915625e+03 -4.5916090651558889e+03 -1.2424092403563131e+01 1.7013964296464619e+00 6.0883467998381882e+00
run_forces: ! |2
1 8.4198470261117553e-01 1.0153495574291247e+00 1.7109382518035801e-01
2 -7.5121877876583198e-02 -4.2599241104886904e-01 -8.6759570697158850e-01
3 3.5109795430827972e-01 1.0554625279207510e+00 -9.3619509195423056e-02
4 2.6603839528621798e-01 3.7705754918199963e-01 -1.3754693375524463e+00
5 -3.0787081742576916e-01 8.8121003888242377e-01 1.9777634557418011e-01
6 1.0754370880706272e+00 8.0221206313288329e-01 8.2390365792648668e-01
7 -1.4651008878030467e+00 1.0251960234129998e+00 1.3423583770802772e-01
8 4.2434589944626921e-01 8.3345075328014406e-01 5.1695521054053040e-01
9 -7.1259951171871627e-01 1.3056481375742440e-01 9.0292748502409603e-01
10 -6.5167477715725042e-01 -7.5857941464851120e-01 -4.8021121605168471e-01
11 1.9524022840020550e-01 -5.7633411994189432e-01 -3.7973448238338792e-01
12 -1.5231933195347258e-01 -1.2979327896885220e+00 3.1453938186377167e-01
13 1.8666934031186244e-01 1.2455281419832276e-01 -2.4918431158046606e-01
14 1.7288478568433234e+00 -6.6113176993529432e-01 5.3385579950234741e-01
15 -2.1851787444122728e-01 8.6346309678063560e-02 1.7041477649682801e-01
16 -5.9283560495212839e-01 -1.7629532546911051e+00 5.7747674641375735e-01
17 4.3813648675524464e-01 8.9656404881989582e-01 -1.8729024673962713e-01
18 -5.3745774232159960e-01 -8.4673884619545414e-01 -4.9003012388987433e-01
19 -6.0675027995629449e-01 1.1850584311977785e-01 -1.0446438035139618e+00
20 -4.5955083662432461e-01 1.1271366203863276e+00 8.7684749874699341e-01
21 1.8475659619245270e+00 1.0215600467704133e+00 -2.3366290246952381e-01
22 2.3634732874719688e-01 -7.5392745105157255e-01 -5.9560685383164857e-01
23 -1.8608799981202040e-01 2.0353606582114496e+00 -7.2750273667878607e-01
24 -3.2934621066742054e-01 3.5421377395063525e-01 -6.4513335361209467e-01
25 2.8068933312682143e-01 -3.8182835613705779e-01 -6.9205971304404967e-01
26 -1.1095562207158949e-01 -2.2358392051100626e+00 3.3344451201899439e-01
27 -1.2604476976770549e+00 -9.4591645833246396e-01 5.9136075442175340e-01
28 7.6604686124433385e-02 9.6346014894391985e-01 9.8202499581798364e-01
29 9.9823803412371959e-01 1.1727027000745527e+00 -1.6263664034530079e-01
30 -1.1429934926123231e-01 -1.0192015638725889e+00 5.1995009168094408e-02
31 6.2732878272861115e-02 -1.7944772843437771e+00 2.2916661162999974e-01
32 -1.2290397526330565e+00 -5.6005336615393952e-01 8.1636248982564741e-01
...

172
unittest/force-styles/tests/atomic-pair-reax_c.yaml Normal file
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@ -0,0 +1,172 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:35:54 202
epsilon: 5e-12
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson C O
extract: ! ""
natoms: 64
init_vdwl: -4208.20379453327
init_coul: -268.025868109969
init_stress: ! |2-
2.3677048490920824e+03 3.0802122558803894e+03 1.2727815110256352e+03 -1.5387991688244833e+03 -1.0906364142624241e+03 1.1229877249520346e+03
init_forces: ! |2
1 2.9634051452159092e+01 -5.6267761875030658e+02 -1.6668253255975264e+02
2 -1.5938437728854763e+02 -2.2076601831952277e+02 -1.7161994484506349e+02
3 -3.1194106231120934e+01 -3.0591930644164984e+02 4.4652570958886855e+01
4 4.4646653320086006e+02 1.7080811286682768e+02 1.7439026170464757e+02
5 -1.1512606621586120e+02 7.9716954463543715e+01 1.7959700550169842e+01
6 -7.1695199301551634e+02 4.0749156821010061e+01 2.1512037025864390e+02
7 2.3022543693157868e+02 -9.0170756873660693e+01 8.2190170006827103e+01
8 -2.1141251466323027e+01 -1.5635879347049067e+02 1.6101907187949953e+02
9 -1.2130842270575529e+02 -2.7960689135673749e+02 -1.9629114850260629e+02
10 -3.7631710890081683e+02 3.4103240548842098e+02 -1.8166279141141010e+02
11 -1.6154553323830120e+02 1.5743068117734555e+02 3.5832389058238908e+02
12 6.1602989065533677e+02 -1.4821564423137232e+02 1.0871005319359449e+02
13 -2.1366561068611992e+02 -3.0163595494862591e+02 5.2420406156009221e+02
14 2.5933950255870195e+02 -1.7967300062480934e+01 -2.7733367021033393e+02
15 1.7570537661851756e+02 1.7550639099552842e+02 -9.5789475936401502e+01
16 3.0588529285446674e+02 -4.7675556549182751e+01 -3.4330544488853229e+02
17 -1.5018545342641502e+02 1.3259542010622835e+02 2.3200545258695152e+02
18 1.6469564396901859e+02 -1.0816413254504512e+02 2.1207485840072781e+02
19 2.4759285902953567e+02 -4.8758383780475292e+01 -2.2494100786652814e+02
20 1.2418785577595527e+02 2.5137242577522335e+02 -1.5341186115707405e+01
21 -1.9556210564940739e+02 2.3152590535605817e+01 -1.2529729601983919e+02
22 2.4829386068621537e+02 -2.9828789153725000e+02 -4.0455445433034242e+01
23 8.2076007650246268e+01 1.3042103437660427e+02 1.5221389911908562e+02
24 -7.6912973583004117e+01 2.3539925428997182e+02 -1.7129603802759658e+02
25 -2.9782413878288601e+01 -1.8931910469290884e+02 6.7989202537834629e+01
26 -3.9488494691858733e+01 2.1025614474841166e+00 -2.0748963060927093e+02
27 -2.7704110443954568e+02 5.3736974078111837e+02 4.2318884882982655e+02
28 -2.9303219943086964e+02 -5.1154115419315801e+01 -2.3633993403319352e+02
29 1.2970484011863229e+02 -4.2266229540891523e+01 1.6350076615001245e+02
30 5.6925606430450244e+01 3.7880191852738363e+01 6.8636397133393515e+01
31 -1.9325596697344542e+02 -1.1645368911552394e+02 -2.0671692761029085e+01
32 1.2360965200003356e+02 -3.3253411369799544e+01 -1.0516118459008628e+02
33 6.5241847803264264e+01 3.7105112939426823e+02 6.0972558235487462e+01
34 -2.3124259597670152e+02 -1.1681740329837199e+02 -2.5838262648349195e+02
35 -4.1912226107435538e+02 7.9942920270919515e+01 3.1021023518178822e+02
36 -1.8561789047275289e+02 -1.1563628711158724e+02 -4.2360172436739234e+01
37 8.8271496723997984e+00 -3.5266450940740185e+02 -6.0505384072464253e+01
38 -1.9249505149150679e+01 1.1716319600328805e+02 -2.3477222840192979e+02
39 -1.0433878247256505e+01 -7.0902801856124668e+01 1.4264113912371403e+02
40 3.3265570779159901e+02 -8.8675933035708010e+02 1.6250845779831312e+01
41 -6.4537349815542413e+01 1.5189506353207591e+02 -1.8225353662815957e+02
42 2.3368723487133941e+01 1.1821526859991214e+02 4.1207323013177859e+02
43 -3.5145546474481449e+01 -3.6511647370571314e+00 2.4936793079195368e+02
44 -1.2881828259629406e+00 -2.4877240180809443e+02 7.9235766494652268e+01
45 2.0871504532583336e+02 -1.0817588901332421e+02 -4.1291808327418767e+02
46 -1.3837716960724282e+02 4.6114279241771982e+02 -2.4013801845132105e+02
47 1.3255320792807126e+02 2.8747276038957534e+02 -3.2896384987639095e+01
48 7.8145138718960652e+02 6.5215432481087248e+01 -6.2304789958695994e+02
49 2.4486314507349098e+02 1.9101300126648027e+01 3.7417037047533785e+02
50 2.9821275118609668e+02 3.0684252095011033e+02 5.6994896759607411e+02
51 -8.0052405736428466e+02 5.1024940640343124e+02 7.5829315450302556e+02
52 -9.2130898885920971e+01 1.1909837120722435e+02 -2.4118832391136704e+02
53 -3.6386926333492499e+02 -2.0729203700042348e+02 -3.4910517647674493e+02
54 -8.3399710534859324e+01 1.8942260327527066e+02 -1.2868598438441273e+02
55 -2.5305956575882524e+02 -1.1005916187119085e+02 -3.0893514828401271e+02
56 1.7364614503186098e+02 -2.5754370913466397e+02 -4.3744509948530059e+01
57 4.2667925201490533e+02 1.5529221173801471e+02 -3.9988499000695890e+02
58 -3.9656744140931579e+01 7.8953243693622596e+01 2.6135299122214326e+02
59 -2.7594240444747766e+02 1.9891763338576968e+02 2.4122500794444767e+02
60 -2.5675904361267118e+02 -1.1527171320999500e+02 9.9923550442604068e+01
61 3.0884427580032076e+02 4.9986415802554944e+02 -1.3369122169845875e+02
62 2.8530106503430972e+01 5.9540697567549117e-01 -2.7403025931165831e+02
63 2.5297054006405324e+02 -2.7640485799390927e+02 -1.9200503841891754e+02
64 -8.4680445259235810e+01 -1.5737027404334836e+02 1.5637808719891763e+02
run_vdwl: -4208.20960310156
run_coul: -268.025834774416
run_stress: ! |2-
2.3675903993358406e+03 3.0802227297812642e+03 1.2727311522665882e+03 -1.5388669378280856e+03 -1.0907269208274088e+03 1.1229243202747448e+03
run_forces: ! |2
1 2.9635294281436092e+01 -5.6267712552700186e+02 -1.6667999923843206e+02
2 -1.5938673400140527e+02 -2.2076536449677653e+02 -1.7162354129440891e+02
3 -3.1189858281210785e+01 -3.0593580065887033e+02 4.4645958607345577e+01
4 4.4646581891377559e+02 1.7080959763779822e+02 1.7439093938229493e+02
5 -1.1512839796352765e+02 7.9717058687958001e+01 1.7957487669481100e+01
6 -7.1695602565953550e+02 4.0752829698478386e+01 2.1512533839223761e+02
7 2.3022644486507866e+02 -9.0168915600464501e+01 8.2194655874286369e+01
8 -2.1149264848910175e+01 -1.5637111051646082e+02 1.6102981315503155e+02
9 -1.2130987756625950e+02 -2.7961363383960696e+02 -1.9628960069621482e+02
10 -3.7631817089739258e+02 3.4103259385919483e+02 -1.8166532788364435e+02
11 -1.6154687915100456e+02 1.5742797820605873e+02 3.5832199951133140e+02
12 6.1603841944552107e+02 -1.4820397700260011e+02 1.0871524086045234e+02
13 -2.1367529106982624e+02 -3.0167446795645282e+02 5.2424091634214585e+02
14 2.5933827511245227e+02 -1.7968203382107991e+01 -2.7733114072560983e+02
15 1.7570793004227912e+02 1.7551005525189765e+02 -9.5784231788957229e+01
16 3.0586985592964720e+02 -4.7679566106090903e+01 -3.4332192731516005e+02
17 -1.5018636472319054e+02 1.3259146324636768e+02 2.3200578297682745e+02
18 1.6469881174797919e+02 -1.0816836176970681e+02 2.1207670716671672e+02
19 2.4759420520521982e+02 -4.8758383157848726e+01 -2.2494116682891169e+02
20 1.2419960666459312e+02 2.5137933265677643e+02 -1.5328241144786812e+01
21 -1.9556094492813440e+02 2.3151723981859487e+01 -1.2529581330695682e+02
22 2.4829941584472434e+02 -2.9829345245026002e+02 -4.0446702084680311e+01
23 8.2074458696897636e+01 1.3042100306278206e+02 1.5221371881645402e+02
24 -7.6917668833393961e+01 2.3540360228741474e+02 -1.7130192995348895e+02
25 -2.9742104523748988e+01 -1.8935699467866542e+02 6.7995874219778344e+01
26 -3.9494943772414118e+01 2.1074054700131106e+00 -2.0748981609909322e+02
27 -2.7704003655188802e+02 5.3736954143358219e+02 4.2318574013795291e+02
28 -2.9302855291141344e+02 -5.1149666119061756e+01 -2.3633679976969094e+02
29 1.2970505460316522e+02 -4.2266433901186595e+01 1.6349685185829642e+02
30 5.6925896868100061e+01 3.7880918758124416e+01 6.8637128510118643e+01
31 -1.9325534294267334e+02 -1.1645328076630720e+02 -2.0671892621504433e+01
32 1.2360198063047470e+02 -3.3253019999994883e+01 -1.0516936549572080e+02
33 6.5239383936127538e+01 3.7104662858441014e+02 6.0974455303813109e+01
34 -2.3124084085048867e+02 -1.1681523003062699e+02 -2.5837805461659735e+02
35 -4.1912113383003572e+02 7.9943750613190943e+01 3.1020725803699969e+02
36 -1.8561422052416717e+02 -1.1563434085907485e+02 -4.2360108129760114e+01
37 8.8275421439853545e+00 -3.5266971563414063e+02 -6.0507541452884695e+01
38 -1.9245036832008864e+01 1.1717726898956253e+02 -2.3478417248390394e+02
39 -1.0434224692455489e+01 -7.0902644440221152e+01 1.4263978421851866e+02
40 3.3271177801104579e+02 -8.8679293552758975e+02 1.6219742097522396e+01
41 -6.4538764985979284e+01 1.5189397693612446e+02 -1.8225441696827028e+02
42 2.3368235855950271e+01 1.1822246665265955e+02 4.1207745038608465e+02
43 -3.5145643416957128e+01 -3.6517162539675607e+00 2.4936784353003958e+02
44 -1.2879745401173426e+00 -2.4877345145177651e+02 7.9236449970532846e+01
45 2.0871643412343590e+02 -1.0817571271652029e+02 -4.1291831345583290e+02
46 -1.3836372705500636e+02 4.6117938292216792e+02 -2.4016736526257426e+02
47 1.3255125611053478e+02 2.8747591615862939e+02 -3.2895660248580036e+01
48 7.8145417759941688e+02 6.5214930060474302e+01 -6.2304930828901490e+02
49 2.4488281403350587e+02 1.9105496615734893e+01 3.7418605144315814e+02
50 2.9822129513623162e+02 3.0683153982649424e+02 5.6994490418787450e+02
51 -8.0058572063723739e+02 5.1028617285810617e+02 7.5832431569053767e+02
52 -9.2137024513584748e+01 1.1910687193191870e+02 -2.4119120858089093e+02
53 -3.6387082584370717e+02 -2.0729771077034724e+02 -3.4910499737703145e+02
54 -8.3401322475858819e+01 1.8942466656608883e+02 -1.2869045777950635e+02
55 -2.5309678413623661e+02 -1.1001947899860551e+02 -3.0896372370111590e+02
56 1.7364604573970860e+02 -2.5754429115057047e+02 -4.3743962049926409e+01
57 4.2666362581830975e+02 1.5528157995548534e+02 -3.9988032807883297e+02
58 -3.9656744873436978e+01 7.8953170998895359e+01 2.6135222052438655e+02
59 -2.7594581611220792e+02 1.9891770704106938e+02 2.4122933700028292e+02
60 -2.5675992319674720e+02 -1.1527235824442458e+02 9.9923831048598458e+01
61 3.0884428120727830e+02 4.9986711220603212e+02 -1.3369013376809971e+02
62 2.8530678742782751e+01 5.9283151666778267e-01 -2.7403002505086550e+02
63 2.5296775626792288e+02 -2.7640525289650611e+02 -1.9200401038421046e+02
64 -8.4674586435418931e+01 -1.5736397776818120e+02 1.5637348700606000e+02
...

172
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml Normal file
View File

@ -0,0 +1,172 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:41:04 202
epsilon: 5e-11
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6
pair_coeff: ! |
* * ffield.reax.lg C O
extract: ! ""
natoms: 64
init_vdwl: -3780.05455778888
init_coul: -279.915673357255
init_stress: ! |2-
3.6448951295886809e+03 3.7339747706707872e+03 3.9381618834038791e+03 -8.8619786783545931e+02 2.5350870087071300e+02 -5.2815321737906061e+02
init_forces: ! |2
1 -1.4572029645683264e+02 -2.2140279106291507e+02 -1.4808209307797372e+02
2 -1.7648559093934148e+02 -1.0146253457806542e+02 -1.7990394625657274e+01
3 -2.0615681734642330e+01 -4.0343795757803508e+02 -3.8603528931018054e+01
4 2.6614805335034998e+02 4.0003808276416684e+01 1.4690013778960667e+02
5 9.7835379063416177e+00 4.3883349405662791e+01 4.9796878717762787e+01
6 -2.6938292077229727e+02 3.3510334278335421e+00 2.2965715764113384e+02
7 3.2574907048037380e+02 -1.7976941537341810e+02 2.2179461677416583e+02
8 9.9964451146865471e+01 -2.8685082304987185e+02 1.4158552983794476e+02
9 1.6434754325282601e+01 -1.9355787416131696e+02 -9.4334270045756043e+01
10 -2.0854046881408067e+02 1.0026332198593936e+02 -1.5021108992594620e+02
11 -2.0573869228583661e+02 2.7604115414799344e+02 5.5777178022191936e+02
12 5.0287983468578147e+02 -6.0967301596834591e+02 3.9376960681073700e+02
13 -9.1248851272055674e+01 3.5482322889104140e+01 7.9771590707710800e+01
14 1.1722782444599024e+02 7.0786340536242163e+00 -1.1012937857655862e+02
15 2.0459798791677210e+02 1.1350278391711655e+01 -6.9643830810411416e+01
16 6.4801734481789666e+01 2.7717249468796996e+02 9.6968479199374073e+01
17 -1.1757359629210440e+02 7.5596700050451688e+01 8.2370289516995197e+00
18 1.4980090631536169e+02 4.6438235985629220e+01 1.9074239639237979e+02
19 9.9231823331994249e+01 -3.4161546701845765e+01 -9.3483634123621087e+01
20 3.4394881232874110e+02 1.8755825664166662e+02 1.8392127409682581e+02
21 -1.7639610172391272e+02 5.9887963695524753e+01 2.3192666899298981e+01
22 3.5943370198457734e+02 -4.9707358210204012e+02 2.0606470760846634e+02
23 1.7581454592506283e+01 2.1298589011272401e+02 1.9485076353331874e+02
24 -1.8644255768132263e+02 2.0152190140053236e+02 -1.5033309490489984e+02
25 6.6423577752363499e+01 -2.6628307450649118e+02 6.5041785228006987e+01
26 -2.9537785779457244e+02 1.8889631581804576e+02 8.6386764001190215e+01
27 1.0405918844455742e+02 -2.5941844595001200e+00 -6.3479328226780297e+01
28 -1.7940076477784703e+02 -1.9073773001560042e+02 -1.6921173789426470e+02
29 2.8517719341938289e+02 -9.8606325860704928e+01 -1.5865623093424992e+02
30 3.3012242903480393e-01 9.9396498728799443e+01 3.2850839694515677e+00
31 -1.8086381055199379e+00 -5.1096382098849077e+01 6.0017778789149006e+00
32 3.1529080422017097e+02 -1.2793618573898891e+02 -2.4176655958597905e+02
33 -5.4059845316529982e+00 1.7567793716993873e+02 -1.1807703472018468e+02
34 -1.9400422792080016e+02 -1.0951834015498645e+02 -1.5439493063315896e+02
35 -1.9195028872533084e+02 -1.2771069506738369e+01 1.3164511899864968e+02
36 2.1450496684040476e+02 4.8524211958783019e+02 -2.2938069671779124e+02
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60 -7.4397281468755821e+01 -6.8191313100547362e+01 5.7945873657168903e+01
61 9.6097455977519928e+01 4.4560160451051973e+02 5.3539867605744419e+01
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63 -2.5659895412732226e+01 -3.1619326785330378e+02 5.0013180663156710e+01
64 2.5886074093968855e+01 -6.0852122206871925e+01 7.5059691631914314e+00
run_vdwl: -3780.05347390992
run_coul: -279.915602843914
run_stress: ! |2-
3.6449190860682643e+03 3.7339547135739058e+03 3.9381731084171565e+03 -8.8617648240339543e+02 2.5350122212091981e+02 -5.2818520710537973e+02
run_forces: ! |2
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2 -1.7648308397779235e+02 -1.0146477741996672e+02 -1.7988558948131221e+01
3 -2.0614227228633823e+01 -4.0344097417855238e+02 -3.8604729133131215e+01
4 2.6614888483484418e+02 4.0003234613562718e+01 1.4690057491500562e+02
5 9.7845353993210757e+00 4.3882567909729040e+01 4.9797207642045677e+01
6 -2.6938082734775594e+02 3.3524823444182630e+00 2.2965816523899235e+02
7 3.2575187542507791e+02 -1.7977227944937169e+02 2.2179960580675152e+02
8 9.9964011515726739e+01 -2.8685358089601482e+02 1.4158731106157231e+02
9 1.6438524923736644e+01 -1.9355302991489253e+02 -9.4334960672514242e+01
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22 3.5944608335498276e+02 -4.9708524898876021e+02 2.0607149093293810e+02
23 1.7579271068638736e+01 2.1298728097754687e+02 1.9485168054795750e+02
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30 3.2948855593638848e-01 9.9396107066086955e+01 3.2866521919189089e+00
31 -1.8093342589558659e+00 -5.1090324665848712e+01 5.9965783206663161e+00
32 3.1528757881180007e+02 -1.2794634397194349e+02 -2.4177668881260021e+02
33 -5.4083133243805372e+00 1.7567908978406618e+02 -1.1807415000724265e+02
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36 2.1450819558036866e+02 4.8524393939315888e+02 -2.2938259760791684e+02
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42 -2.9452038269198692e+02 4.3373690323403952e+02 4.3706797334309402e+02
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55 -2.0239005919386466e+02 1.8108787078448725e+02 -4.9048334046900078e+02
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60 -7.4398955008919714e+01 -6.8191485113974892e+01 5.7946912127557717e+01
61 9.6097667682189197e+01 4.4562130970058109e+02 5.3555842003747642e+01
62 3.3087710298162186e+01 1.3291451685900134e+02 -3.6140086918051345e+01
63 -2.5660817878335301e+01 -3.1619388904758910e+02 5.0012563149825205e+01
64 2.5890372243019073e+01 -6.0849122994338025e+01 7.5030153780264586e+00
...

170
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml Normal file
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@ -0,0 +1,170 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:30:19 202
epsilon: 5e-13
prerequisites: ! |
pair reax/c
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! ""
input_file: in.empty
pair_style: reax/c NULL checkqeq no
pair_coeff: ! |
* * ffield.reax.mattsson C C
extract: ! ""
natoms: 64
init_vdwl: -8975.38106346063
init_coul: 0.592852986871656
init_stress: ! |-
-1.1526162173764681e+03 -4.6218014500723507e+02 3.1954383274884901e+02 -2.2197591028227616e+03 3.4480244373669785e+02 -1.2644452447488200e+03
init_forces: ! |2
1 -2.0916057489019278e+02 -1.8819573882656792e+02 -2.2843342560290171e+02
2 -5.9711660034805291e+01 -1.3795294129596448e+02 -6.1450415050409106e+01
3 1.0924699545317881e+02 5.4683388561496884e+01 8.7122903226954129e+00
4 2.2394129214932286e+02 -1.2607110719575815e+02 5.6116628706921283e+01
5 2.1339173392425103e+01 2.3982132147793212e+02 -1.1311227256425612e+02
6 -2.3465218593173694e+02 8.7997863600775148e+01 7.1405034243397978e+01
7 1.7783507933620086e+02 3.8498185748852222e+01 -2.7669272643606155e+02
8 -2.1014288646597468e+01 -4.0711968506334620e+02 1.5140757706928005e+02
9 -5.9307137188585735e+01 2.6264734812019469e+02 1.7442573676385443e+01
10 -8.4525778086876372e+01 1.5450140994331881e+02 6.0015146335720981e+00
11 -1.1159775028831375e+02 1.8656236384929730e+02 3.4449805909515084e+02
12 3.3347376393571255e+02 -3.8243903563632881e+02 5.1141444486612528e+01
13 -3.9347479057410175e+02 -9.9340014971740487e+01 2.4784035090896253e+02
14 1.7611459182140416e+02 -2.8017601742944402e+02 -2.7997644562222024e+02
15 2.5245744141516636e+02 -5.4739900421247576e+01 -1.3455773775633745e+02
16 1.6595098746018405e+02 1.6278076690062335e+02 4.2176787064349710e+01
17 4.0560547690525915e+01 2.0278202415209444e+02 1.1655337573721710e+02
18 1.9349019934523830e+02 -3.1749998507536635e+01 -3.0048600991173725e+01
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20 1.3106558748347643e+02 2.5186173846559516e+01 1.3540015692568889e+02
21 -3.2006237187616756e+02 -1.1510771805635616e+02 -2.5816513201572068e+01
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39 1.2481780186485386e+02 3.1854282379699551e+01 2.4141006149778542e+02
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42 -3.5152692860571921e+02 1.0103192674618649e+02 1.0057493004151380e+02
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47 2.3518092199846146e+02 1.7325250425397039e+02 -4.6491315549358909e+01
48 -7.0934283327750434e+00 -2.1510500994703639e+02 2.8256786369777672e+02
49 2.4924479910930853e+02 -2.5977407369868601e+01 -1.9539857038363738e+02
50 9.0194565818523955e+01 2.6674460312457484e+02 4.8188042682115714e+01
51 2.7001317908987642e+02 -2.5024437918679871e+02 3.3082272466414395e+02
52 2.6770006025654067e+02 -1.3486195976744685e+02 -1.0999251813934440e+02
53 -3.0038447974652507e+02 1.7427208891886863e+02 -2.8369940533043155e+02
54 -1.8044322949045332e+02 3.2006167622599366e+02 -2.1986764638272368e+02
55 -6.7026995338193800e+01 2.8420556560193825e+02 -1.8256943632991815e+02
56 -9.3944897793228427e+02 7.6593871052490795e+02 -4.5872941120666036e+02
57 -2.7671724574062154e+01 -1.7257977562305285e+02 -1.6210118849324644e+02
58 7.1032070297632515e+02 -8.0881938208311499e+02 4.6676948457734852e+02
59 1.5682857500225748e+02 5.9891527233627251e+01 1.2646558890105979e+02
60 9.4076874705709940e+01 -1.1749874299724539e+02 -2.9919368333582653e+01
61 -4.8945763699767674e+01 1.6634783727405593e+02 6.7645978441449785e+01
62 1.6618577867039602e+02 7.3503605317082460e+01 2.2193892218236812e+02
63 4.6491757293229652e+00 -3.5581179274724047e+02 -3.8944419279304846e+01
64 -2.0021113303887086e+02 -1.1223202348830976e+02 3.0276216112541510e+02
run_vdwl: -8975.38042076783
run_coul: 0.592853076313598
run_stress: ! |-
-1.1524045146329236e+03 -4.6202672628887268e+02 3.1947257175242049e+02 -2.2198788293036200e+03 3.4537925625758328e+02 -1.2645006400276918e+03
run_forces: ! |2
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2 -5.9713089401385787e+01 -1.3795344000202866e+02 -6.1452818077516426e+01
3 1.0924320976999630e+02 5.4687819694184142e+01 8.7119001425249518e+00
4 2.2394063345773969e+02 -1.2606895888134676e+02 5.6116327882122533e+01
5 2.1344393241529360e+01 2.3982487161745496e+02 -1.1311589687086055e+02
6 -2.3464311544028666e+02 8.7956955368837427e+01 7.1434549534144523e+01
7 1.7780879390887415e+02 3.8509431501988246e+01 -2.7664422105920835e+02
8 -2.1021838063645568e+01 -4.0712804090199722e+02 1.5141447171445833e+02
9 -5.9306114388327742e+01 2.6264890826456997e+02 1.7441651570743588e+01
10 -8.4526898873820201e+01 1.5450366474645668e+02 6.0033453272929940e+00
11 -1.1159943563282732e+02 1.8656190683525134e+02 3.4449923076959345e+02
12 3.3352091011374790e+02 -3.8250187755922349e+02 5.1084711927225143e+01
13 -3.9348220819701362e+02 -9.9340584671855098e+01 2.4784344215807911e+02
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...

74
unittest/force-styles/tests/fix-timestep-lineforce.yaml Normal file
View File

@ -0,0 +1,74 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 07:00:22 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix lineforce
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute lineforce 0.2 -0.2 0.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

73
unittest/force-styles/tests/fix-timestep-nve_noforce.yaml Normal file
View File

@ -0,0 +1,73 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:57:37 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix nve/noforce
pre_commands: ! ""
post_commands: ! |
fix test solute nve/noforce
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

74
unittest/force-styles/tests/fix-timestep-planeforce.yaml Normal file
View File

@ -0,0 +1,74 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:59:27 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix planeforce
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute planeforce 0.2 -0.2 0.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-restrain.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 15:29:32 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix restrain
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute restrain bond 2 4 100 150 2.4 2.4 angle 17 16 9 50.0 50.0 90.0 dihedral 3 8 16 17 50.0 40.0 -20.0 mult 2 lbound 11 14 100 100 2.0 2.5
input_file: in.fourmol
natoms: 29
global_scalar: 114.558406487374
global_vector: ! |-
3 0.15090319643872077 29.7021302625337 0.0
run_pos: ! |2
1 -2.7049081044736850e-01 2.4911173559795530e+00 -1.6698991821614786e-01
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7 3.4143695393390550e-01 -2.2648741749760060e-02 -2.5292260955837667e+00
8 1.1774768628386270e+00 -4.8524847806439514e-01 -6.3547468732900292e-01
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29 -1.3126000191312155e+00 -3.5962518039512497e+00 2.2746342468749279e+00
run_vel: ! |2
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27 4.5604114832609600e-04 -1.0305523974737125e-03 2.1188063937668003e-04
28 -6.2544520873339133e-03 1.4127711141935970e-03 -1.8429821854305474e-03
29 6.4110632411710838e-04 3.1273432646939294e-03 3.7253671132179739e-03
...

155
unittest/force-styles/tests/manybody-pair-edip_multi.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:09:41 202
epsilon: 1e-14
prerequisites: ! |
pair edip/multi
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: edip/multi
pair_coeff: ! |
* * SiC.edip Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.900683723295
init_coul: 0
init_stress: ! |-
-5.8957511455858798e+02 -5.9358556599643998e+02 -6.0582715425756260e+02 -7.7461856998816359e-01 -3.5449708810943299e+01 6.0358873009680941e+01
init_forces: ! |2
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63 -1.9168909212115635e+00 1.8588573169033795e-01 -5.3807119221021207e+00
64 3.9655634387022887e+00 4.8051691350629415e+00 -8.3823885520783463e+00
run_vdwl: -177.241652310606
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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41 -1.3660269831205065e+00 -1.4132042410641552e+00 1.2723832371391305e+01
42 9.4144613909205628e+00 -2.0570028400934648e+00 -1.6878995801232151e+00
43 7.0943877553064061e-01 7.7396990397174861e+00 2.6981742125402286e-01
44 -1.9527522122609797e+00 2.6287450794328033e+00 1.0213707649898682e+01
45 -3.7258142566229866e+00 3.4202950016110236e+00 -3.1669835238319974e+00
46 -6.1285702214107172e+00 4.6738717324685624e+00 5.3080295239515973e-01
47 -1.6410269000510276e+00 -2.5225526655635666e+00 7.0460456394918083e+00
48 -5.1895516073479540e+00 -8.7938891636343932e+00 6.9602072549934855e+00
49 -4.2253652841209801e+00 7.3190814799653001e+00 -3.9882908537574626e+00
50 3.7239296036560732e+00 -2.5030136708230355e+00 2.4794497205784318e+00
51 -1.0989165826505907e+01 -5.1741030090317430e+00 -1.0560556311543812e+00
52 -2.1226596483520344e+00 7.5068705318867590e-01 -1.1681491771381285e+00
53 9.0689073791619157e-01 -1.2417894761169748e+00 8.8948857886902317e+00
54 -2.4975897277210977e+00 1.8000986772051912e+00 -7.7316695093497980e+00
55 7.8385850589926926e+00 1.9344070667390327e+00 7.5869879147580632e-01
56 5.9131419320986796e+00 5.8984793095742516e+00 3.6507383942174538e+00
57 -5.4223631083583923e-01 1.0621127278677964e+01 1.0685466782549997e+00
58 -1.0497593842930605e+01 7.2807301019478754e-01 2.2078467061761184e+00
59 2.5201671085800639e+00 3.2591130927743999e+00 -5.9054362566389100e+00
60 -5.0276266206989062e+00 7.7967165409544910e+00 -4.3470166793821141e+00
61 -2.5885364100234600e+00 -1.1663466602879799e+01 -9.5624864458484793e-01
62 3.6054739410819345e+00 -4.3307936809387879e+00 3.5663088631979334e+00
63 -1.7438161212371046e+00 -6.8247353491645679e-02 -5.2170145750595598e+00
64 4.1036700103821602e+00 4.9699680818580685e+00 -7.6437949958428302e+00
...

105
unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml Normal file
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@ -0,0 +1,105 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:53 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair born/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: born/coul/msm 12.0
pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
592.979935420722 \n"
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 225.009623463391
init_coul: 114.131380823567
init_stress: ! |2-
4.6462918813446385e+02 4.4899642853749270e+02 7.8631555812755107e+02 -1.0022375678502866e+02 3.8087783960336296e+01 1.0611933533009946e+02
init_forces: ! |2
1 -4.6723261224668660e+00 6.5701645962102603e+01 8.4412589327695187e+01
2 4.0395442422812486e+01 3.0141607924568596e+01 -4.9169071035813957e+01
3 -3.3567064784907856e+01 -9.0458717556272944e+01 -3.5275914745939566e+01
4 -5.3726052314941528e+00 1.4856907007116891e+00 -4.1900444408514659e+00
5 -2.1184692270616057e+00 -2.0517294329937981e+00 7.8248404545307251e+00
6 -1.3434686887227471e+02 1.4589993143586958e+02 1.3317608911480906e+02
7 2.9902207817226154e+00 -4.3285726954722698e+01 -2.4334239817321239e+02
8 7.6989933369348558e+00 -8.7777446495507263e+00 6.6292540139546105e+01
9 2.0040115867204552e+01 1.4119828793975080e+01 8.2000389230951342e+01
10 9.2973009747760003e+01 -1.1559552055771047e+02 -3.3780566435417931e+01
11 -2.5148533173464114e+00 -2.7774621859037905e+00 -7.0583062947297206e+00
12 1.4462787741182396e+01 4.8670746269266143e+00 -3.2507550523105726e+00
13 5.4977481909545070e+00 -2.1597762048992268e+00 -2.9867089215469472e-01
14 -3.5242869843273863e+00 9.5162834714696631e-01 -6.1560476392546875e+00
15 1.1914633616965276e-01 5.7895660512190057e+00 1.0301278141889270e+00
16 7.5124810371904985e+01 -5.8101592336106691e+01 -1.7456046391106855e+02
17 -7.2053759563535166e+01 5.3840306817213474e+01 1.8041339619504487e+02
18 7.8956558407798627e-01 6.1014275840242931e+00 -8.9970202163964288e+00
19 1.8456876917207437e+00 -1.3991078906125181e+00 6.2358620148659005e+00
20 -3.1293946770382166e+00 -4.5663074955207463e+00 4.7514600744934903e+00
21 -1.6406749515304256e+01 -1.6501420409899136e+01 5.1644386660251392e+01
22 -2.7850617363250315e+01 -7.9941476236414841e+00 -3.9964370968810492e+01
23 4.3750260684569071e+01 2.5045875846617850e+01 -1.1097655938205337e+01
24 9.6389348571380502e+00 -4.5960755334976632e+01 2.5705344553332495e+01
25 -3.7946729268568383e+01 3.0655306989902984e+00 -3.0929646313763389e+01
26 2.7688882325387258e+01 4.2709307251291918e+01 4.5814320636962496e+00
27 9.2127777588853803e+00 -4.9743145817451357e+01 1.8793705897680244e+01
28 -4.2446746701351501e+01 1.5146990306640154e+01 -2.7893182357714910e+01
29 3.3722087930502333e+01 3.4506742102964189e+01 9.1019508745580708e+00
run_vdwl: 158.517821228768
run_coul: 115.962240913696
run_stress: ! |2-
3.6387648397931588e+02 3.5301003752982047e+02 5.1307556406547917e+02 -9.1562321417279833e+01 3.3594654109187168e+01 7.7956883465375853e+01
run_forces: ! |2
1 3.1145970722922813e+00 5.4525990307381853e+01 5.7918976793358901e+01
2 2.4809254082586381e+01 1.7077500801694065e+01 -3.0676642389207348e+01
3 -3.0681041713774849e+01 -6.2343477316464032e+01 -2.4087070040233044e+01
4 -5.1593256652650918e+00 1.5471587511193317e+00 -4.1007486840186926e+00
5 -1.9072339462680974e+00 -1.6445169266698272e+00 7.1844780492534994e+00
6 -9.7227061060233538e+01 9.9934898952367107e+01 5.1846594365018234e+01
7 3.9872822224787048e+00 -2.6783719185441875e+01 -1.3414790026540734e+02
8 3.9254286479685390e+00 -1.8806812769936683e+00 5.7983856261910056e+01
9 1.4010216424977763e+01 6.2974294391086145e+00 5.3689010717585475e+01
10 6.9394114287350163e+01 -8.8353236590403000e+01 -2.9800578882665189e+01
11 -2.7156479275017289e+00 -2.4963131920388135e+00 -6.9853574089021198e+00
12 1.3808226882219833e+01 4.9563009446178379e+00 -3.8000668589540143e+00
13 5.1568629281476310e+00 -1.9299562668444334e+00 -3.1250556113418748e-01
14 -3.3113070014742112e+00 8.1572283230231080e-01 -5.2530150667850624e+00
15 -4.2234869535507903e-02 5.5876265612171423e+00 1.0603082430152573e+00
16 4.7392602397085675e+01 -4.0554132567343352e+01 -9.5667482600039818e+01
17 -4.3240644435896243e+01 3.4796459526178062e+01 1.0306838335312038e+02
18 1.7035976233006297e-01 5.8315308908160244e+00 -8.3008273079895538e+00
19 2.2737281999154466e+00 -1.2136493217418693e+00 6.2706215245225865e+00
20 -3.0498375670139026e+00 -4.4804073660705370e+00 4.1711099502749791e+00
21 -1.1564346721782504e+01 -9.8933258271453663e+00 3.5174887378978461e+01
22 -1.9796455445188602e+01 -6.1471247339727784e+00 -2.7299108457038624e+01
23 3.0799852418096041e+01 1.6634666356950142e+01 -7.2149017818155388e+00
24 9.3653371836176404e+00 -3.3214622489949974e+01 2.0067072450130503e+01
25 -3.0504095515309999e+01 1.7046500588910687e+00 -2.4914216393450818e+01
26 2.0444518202980291e+01 3.1326578284999453e+01 4.1342439375362732e+00
27 5.8450920562190083e+00 -3.3514776371852228e+01 1.1710721520060646e+01
28 -2.9102697260303724e+01 9.7310403863154153e+00 -1.8687137784921696e+01
29 2.3804456361282547e+01 2.3682385338973308e+01 6.9672949377977824e+00
...

105
unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml Normal file
View File

@ -0,0 +1,105 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:53 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair buck/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: buck/coul/msm 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: 226.465163473713
init_stress: ! |2-
2.6217223817480522e+02 2.4398322761761119e+02 4.2145301245028469e+02 -4.9520774663735487e+01 2.4077558427717523e+01 5.6176686601157868e+01
init_forces: ! |2
1 -1.3612342552978220e+00 3.7909060286159267e+01 4.9085082764621667e+01
2 2.3384237617804189e+01 1.6578021556655582e+01 -2.9200205053508675e+01
3 -1.9508282117948774e+01 -5.0839662734296446e+01 -2.0148561655103677e+01
4 -4.2930801564872265e+00 1.1255473254979382e+00 -3.2382742736470407e+00
5 -1.8877720380059577e+00 -1.5461570903475677e+00 6.0118689548541830e+00
6 -6.9589084749026085e+01 7.3118756927051336e+01 6.3231771334210471e+01
7 -4.3724871335865292e-02 -2.0532324533041741e+01 -1.2592639037046813e+02
8 1.2648881771246683e+00 -1.8786992646127081e+00 3.7593093258171066e+01
9 1.2005271628774135e+01 5.3525296254412540e+00 4.7408988016202606e+01
10 4.8222747575363414e+01 -6.2496088450414845e+01 -1.8169669037695034e+01
11 -2.1105378066035065e+00 -1.9658359658074545e+00 -5.5150469163105340e+00
12 1.1661458001278147e+01 3.4698278379554428e+00 -2.1478928080178994e+00
13 4.3695170389235267e+00 -1.7548352635670732e+00 -2.8776610558846555e-01
14 -2.9000866600077493e+00 7.5292541582614581e-01 -4.8122502463774639e+00
15 2.3866544210097013e-01 4.4342895397381499e+00 5.7974073697843775e-01
16 4.0260804920218717e+01 -3.2786734505684542e+01 -8.8162851681529972e+01
17 -3.8501159131475156e+01 3.0778512895587767e+01 9.1944594492016193e+01
18 3.0801880440615237e-01 4.9132078056488648e+00 -8.1683038515224116e+00
19 2.0372330247567172e+00 -7.8344722174261450e-01 5.7300336837057255e+00
20 -2.9205040066053636e+00 -4.0408507047551110e+00 4.2766322240054420e+00
21 -8.8758130576947298e+00 -8.1407343529264882e+00 2.7233741565175436e+01
22 -1.5713544083150392e+01 -4.9120837817353022e+00 -2.1424487689922053e+01
23 2.4121976082940886e+01 1.3519097827294384e+01 -5.2358829438607426e+00
24 5.3286664511158159e+00 -2.4073959159127980e+01 1.3330235366046221e+01
25 -2.1443057901243794e+01 9.2275387140334386e-01 -1.7061835525979092e+01
26 1.5531992012034367e+01 2.2886553694303810e+01 3.0943152624172980e+00
27 4.5726620680707963e+00 -2.6041323711122949e+01 9.8983244066517280e+00
28 -2.3279647768186493e+01 7.5396562185096743e+00 -1.5121646456861377e+01
29 1.9119389758156409e+01 1.8491995912109910e+01 5.2026425513360959e+00
run_vdwl: 121.764878699463
run_coul: 227.174468571459
run_stress: ! |2-
2.3542362350854432e+02 2.1732857470978792e+02 3.4472872871544200e+02 -4.8097476436750938e+01 2.2369545314645602e+01 5.0594671233200948e+01
run_forces: ! |2
1 1.6703129529188125e+00 3.4615582607988060e+01 4.0156155487042973e+01
2 1.8087345537075151e+01 1.2247204990680453e+01 -2.2665758471508582e+01
3 -1.8969092698810176e+01 -4.2052594493213547e+01 -1.6679347422023483e+01
4 -4.0762667520270668e+00 1.1088205577625916e+00 -3.1416367224964117e+00
5 -1.7678353724119078e+00 -1.3301897054473499e+00 5.6330370956881159e+00
6 -5.9319268507752213e+01 6.0841537480092008e+01 4.0526115553361379e+01
7 8.8197849278017915e-01 -1.6601884583255984e+01 -9.4662430990127262e+01
8 -9.0664542798844002e-03 8.3849196112176427e-01 3.6094764212959127e+01
9 1.0122083928370071e+01 2.3532006764935063e+00 3.8098586062348510e+01
10 4.2012980601056533e+01 -5.5259625245129641e+01 -1.7635039095700673e+01
11 -2.1198968586681946e+00 -1.6662336986889545e+00 -5.1830106293186446e+00
12 1.1303967282261448e+01 3.4217489934165921e+00 -2.5868228383514604e+00
13 4.1464470139290048e+00 -1.5944726495865951e+00 -2.8930972653980136e-01
14 -2.7453263746156091e+00 6.5881424768576058e-01 -4.2024319297101744e+00
15 1.2798850726417882e-01 4.3346698713149454e+00 6.2227752479031195e-01
16 3.2800909379922267e+01 -2.8372092411729398e+01 -6.7005163968173846e+01
17 -3.0833546436884490e+01 2.6162284883577250e+01 7.1085692250425879e+01
18 -2.6243189073280659e-01 4.4893832376191423e+00 -7.7149617889642652e+00
19 2.4655330016857104e+00 -4.9990485216883768e-01 5.8662127723815907e+00
20 -2.8386657032986222e+00 -3.9057484936458429e+00 3.7658352426302830e+00
21 -7.8025665187305808e+00 -6.1434141193403526e+00 2.2713506699381345e+01
22 -1.3535975224784096e+01 -4.4827843399063267e+00 -1.7867515969273331e+01
23 2.0843097978764426e+01 1.1110852346733548e+01 -4.2354694728748186e+00
24 6.0068797217371701e+00 -2.1571306718840283e+01 1.2644273378870498e+01
25 -2.0661723875999876e+01 5.7300982588680638e-01 -1.6538850991387701e+01
26 1.4038902406895604e+01 2.0734396551962067e+01 3.2302015846198913e+00
27 4.0044507075362379e+00 -2.1705500021459482e+01 7.8803384605089679e+00
28 -1.9812970429932285e+01 6.1603163670174572e+00 -1.2629825517655037e+01
29 1.6241755586731013e+01 1.5535436733060664e+01 4.7205792090965915e+00
...

104
unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 23:02:01 202
epsilon: 2e-09
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
pair_modify table/disp 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long long off 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.844978614334
init_coul: 0
init_stress: ! |2-
2.8549726202291151e+02 2.8743095878733766e+02 4.6117571111322400e+02 -5.4348596802656758e+01 3.0313371700840868e+01 4.6615293366551008e+01
init_forces: ! |2
1 -4.1654901140634646e+00 3.8391577746788862e+01 4.8753589958925843e+01
2 2.3627347752038087e+01 1.9437754694287040e+01 -2.7809048123534264e+01
3 -1.9525714435697850e+01 -5.0754357998981774e+01 -2.0166741992214259e+01
4 -4.2092304982209736e+00 1.1067058878357066e+00 -2.9973102955612827e+00
5 -1.3269141714380179e+00 -2.2204192609227569e+00 6.0779415459524966e+00
6 -7.1124622494313201e+01 7.7052772869854763e+01 6.6070064685073390e+01
7 1.0609926896346669e-01 -2.1456657743828764e+01 -1.2989196171258251e+02
8 2.7683035001894836e+00 -6.4067870056596279e+00 3.5054688732244159e+01
9 1.0385323344796136e+01 1.1200051529339559e+01 4.5981343463746384e+01
10 4.8484689709426576e+01 -6.2864695656797458e+01 -1.7919741540188930e+01
11 -1.1854482192727567e+00 -3.0187872482129885e+00 -4.9191217914577408e+00
12 8.7558961792132770e+00 4.0319570278620009e+00 -3.6950777875860656e+00
13 4.4341467531814631e+00 -1.7594724775061739e+00 -8.0382469442268803e-02
14 -1.8209646891338660e+00 3.6742859734981903e-01 -4.6919583127382500e+00
15 -1.0499182028038145e-01 4.6130628666442375e+00 1.6346749079739316e+00
16 4.1043832725564208e+01 -3.2295693377879068e+01 -9.0260498766730265e+01
17 -3.6113208573741254e+01 2.4601494565028929e+01 9.8845074347197965e+01
18 -1.7319206639986873e-02 -2.8768225716789744e-02 2.5467242172057005e-02
19 2.8329915256350354e-04 -6.6563019017700493e-05 1.1275842083702939e-03
20 -6.9962578497671649e-04 -6.9335893419792966e-04 1.7914708780707747e-04
21 -1.0783993279628111e+01 -1.2744502105417173e+01 3.6430783359028823e+01
22 -1.7555567713272616e+01 -4.2541707649824874e+00 -2.7543199411159279e+01
23 2.8333603763397033e+01 1.7005746393419379e+01 -8.8808801339328465e+00
24 6.9240033462244330e+00 -3.3461554619941779e+01 1.8603601538868627e+01
25 -2.4509684714789543e+01 3.9444957435120540e+00 -2.0606869464349504e+01
26 1.7575888361858489e+01 2.9510286716738694e+01 1.9864090730798412e+00
27 6.6471213343142246e+00 -3.6339388133461938e+01 1.3617344872617608e+01
28 -2.7672164019886065e+01 1.1892727087278390e+01 -1.8723445616363609e+01
29 2.1029474237843658e+01 2.4449952815322550e+01 5.1039469596637526e+00
run_vdwl: 120.48447237796
run_coul: 0
run_stress: ! |2-
2.5560791695843616e+02 2.5955067689101872e+02 3.7929520405743182e+02 -5.4344098211783205e+01 2.7323388083588551e+01 4.1736578225862743e+01
run_forces: ! |2
1 -9.5423782156393466e-01 3.5355849554383006e+01 3.9459261148114848e+01
2 1.8087871295661856e+01 1.4881519859391114e+01 -2.0866843680067909e+01
3 -1.9027922286140750e+01 -4.1962668972973702e+01 -1.6664111490158596e+01
4 -3.9861577392755856e+00 1.0789007349388922e+00 -2.9030806983555042e+00
5 -1.2024986283474461e+00 -2.0086759088416675e+00 5.6819366740049313e+00
6 -6.0411079021207421e+01 6.4308036846356444e+01 4.2295934042357331e+01
7 9.3411892973315525e-01 -1.7314556167603708e+01 -9.7145242612140095e+01
8 8.4339828571339459e-01 -3.2815402668674825e+00 3.3705365813037062e+01
9 8.3054609193954665e+00 8.6081689391846101e+00 3.6111714795767149e+01
10 4.2562455332119846e+01 -5.5915592218979391e+01 -1.7451318081551776e+01
11 -1.1800008468264949e+00 -2.7476355482242560e+00 -4.5819298247616285e+00
12 8.4381026224138100e+00 3.9901359169710848e+00 -4.1484486359669743e+00
13 4.1922197505175003e+00 -1.5869425169594502e+00 -6.2736131649322499e-02
14 -1.6198688551593283e+00 2.6218095773260064e-01 -4.1333087365492887e+00
15 -2.0317698812261975e-01 4.5412250211743395e+00 1.7062595754533034e+00
16 3.3205785822180545e+01 -2.7559707901232976e+01 -6.8100078278090351e+01
17 -2.7955159795389019e+01 1.9376925644175991e+01 7.7082357538893760e+01
18 -1.7234098205033060e-02 -2.8617943773465764e-02 2.5334906858207568e-02
19 2.1311927426645208e-04 -1.2593084524492978e-04 1.1317884520592708e-03
20 -6.1559789281937362e-04 -6.2113408214011076e-04 1.8348082185836218e-04
21 -9.1322831737495420e+00 -9.9756772263016167e+00 2.9984274402265925e+01
22 -1.4775520148479893e+01 -3.7891241963825881e+00 -2.2670176991803608e+01
23 2.3901688449621179e+01 1.3772058086739575e+01 -7.3072073521359870e+00
24 7.5930494067873147e+00 -2.9272464037912094e+01 1.7213978162346269e+01
25 -2.2853132577427619e+01 3.3602003461898797e+00 -1.9347366858589186e+01
26 1.5250101683917144e+01 2.5905455052973377e+01 2.1162495837544468e+00
27 5.7122783234562746e+00 -3.0280583145530287e+01 1.0696226744792906e+01
28 -2.2862852701915180e+01 9.8829997246936809e+00 -1.5214418492444372e+01
29 1.7154996338910930e+01 2.0400876431605472e+01 4.5160592073445374e+00
...

103
unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml Normal file
View File

@ -0,0 +1,103 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:40:37 202
epsilon: 2e-09
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long cut long 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.749538808172
init_coul: 225.821815126925
init_stress: ! |2-
2.6268452425769618e+02 2.4453034296967053e+02 4.2238505666906303e+02 -4.9838202342760418e+01 2.3794887708191212e+01 5.6299161015968693e+01
init_forces: ! |2
1 -1.4474037223079457e+00 3.7999183865453034e+01 4.9063402692498379e+01
2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01
3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370619e+01
4 -4.2902698449218191e+00 1.1246083725774112e+00 -3.2386594179892856e+00
5 -1.8673395690321795e+00 -1.5566621157655762e+00 6.0081947200605752e+00
6 -6.9623879032280783e+01 7.3169301174687945e+01 6.3504461792907826e+01
7 2.4976052383701920e-02 -2.0564774352429865e+01 -1.2606741654717769e+02
8 1.1999204132552546e+00 -1.8702541375667467e+00 3.7422573588357807e+01
9 1.2011007394777417e+01 5.3887621673616604e+00 4.7397746849038590e+01
10 4.8240765271078928e+01 -6.2509801734119279e+01 -1.8154762092646045e+01
11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465965e+00
12 1.1614107033774024e+01 3.5496527510716414e+00 -2.2649460905190857e+00
13 4.3603055296190742e+00 -1.7673745770018574e+00 -2.5815702008392255e-01
14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359614e+00
15 2.4918583415812345e-01 4.4128459374226505e+00 6.2377876373979257e-01
16 4.0306843599015686e+01 -3.2805117791041916e+01 -8.8341496083771005e+01
17 -3.8536199265195123e+01 3.0773683317223295e+01 9.2201615614046048e+01
18 3.5425773688079076e-01 4.7680468970639582e+00 -7.8548098344622970e+00
19 1.9901672339942567e+00 -7.2127458892808693e-01 5.5218640044973135e+00
20 -2.9133512950138218e+00 -3.9874404871658311e+00 4.1253618631279911e+00
21 -8.8844116266297615e+00 -8.3728466486539990e+00 2.7527584224905251e+01
22 -1.5742524376274762e+01 -4.8230856186441260e+00 -2.1626092613857782e+01
23 2.4211616028772319e+01 1.3610517090014445e+01 -5.3978666004875366e+00
24 5.3555806194711355e+00 -2.4300719514690602e+01 1.3582566605825981e+01
25 -2.1457590669049722e+01 1.0103860336556327e+00 -1.7195992447430289e+01
26 1.5538192651088657e+01 2.3034564973883338e+01 2.9963400042574078e+00
27 4.6275296350353177e+00 -2.6304782126946186e+01 9.9375753439373451e+00
28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01
29 1.9107819420519260e+01 1.8640384533413357e+01 5.2191851174899631e+00
run_vdwl: 121.726025515065
run_coul: 226.519738503437
run_stress: ! |2-
2.3590204527232925e+02 2.1786393126646038e+02 3.4555759318888499e+02 -4.8490269243807141e+01 2.2044769313031111e+01 5.0730483761672573e+01
run_forces: ! |2
1 1.5698395725255674e+00 3.4705556898309830e+01 4.0148491866687003e+01
2 1.8094875652358759e+01 1.2213630078485194e+01 -2.2605062548525950e+01
3 -1.8970349974421204e+01 -4.2047722899416321e+01 -1.6680481083122142e+01
4 -4.0730430309457528e+00 1.1077146510796581e+00 -3.1425822003985973e+00
5 -1.7469087373654002e+00 -1.3413009601224968e+00 5.6286880883787296e+00
6 -5.9373579553237860e+01 6.0904871315189993e+01 4.0745560815144955e+01
7 9.5244057493357359e-01 -1.6629783568045990e+01 -9.4751671277804491e+01
8 -5.2492178373691460e-02 8.2699339057486687e-01 3.5936464226984853e+01
9 1.0123263972386873e+01 2.3916817645843178e+00 3.8071793104925952e+01
10 4.2031045095599445e+01 -5.5269901976988372e+01 -1.7617529134712779e+01
11 -2.0952561898940183e+00 -1.6935815390946380e+00 -5.1512427397552827e+00
12 1.1255682986610852e+01 3.5014143175130528e+00 -2.7019794585819299e+00
13 4.1367916699665317e+00 -1.6074665893708475e+00 -2.5938631878569440e-01
14 -2.7211635378819987e+00 6.2995917240926580e-01 -4.1812665894137560e+00
15 1.3850219876212885e-01 4.3143675373140438e+00 6.6656278185689333e-01
16 3.2834764837529349e+01 -2.8386832139907472e+01 -6.7144586519238231e+01
17 -3.0854759910701400e+01 2.6148951816432497e+01 7.1307049881498230e+01
18 -2.1756807799839875e-01 4.3443600520467207e+00 -7.4141279833337226e+00
19 2.4152971434356703e+00 -4.3993293029159058e-01 5.6618008951619156e+00
20 -2.8256323844508984e+00 -3.8503505970848475e+00 3.6226831451184780e+00
21 -7.7979007642415299e+00 -6.3680923555356372e+00 2.2973695774273409e+01
22 -1.3550747679201205e+01 -4.3873029016943530e+00 -1.8044475303852884e+01
23 2.0908983051842547e+01 1.1185886498098528e+01 -4.3920068262594558e+00
24 6.0257564312999286e+00 -2.1770275627355794e+01 1.2877121314067722e+01
25 -2.0654126913428435e+01 6.5561692975690367e-01 -1.6655661388994940e+01
26 1.4031287466748058e+01 2.0860799256575362e+01 3.1333900079652808e+00
27 4.0575741331511441e+00 -2.1951936355694329e+01 7.9047074667543722e+00
28 -1.9856066053289229e+01 6.2812958827502268e+00 -1.2673997852836854e+01
29 1.6213490198280603e+01 1.5671380879482198e+01 4.7380478567989348e+00
...

104
unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml Normal file
View File

@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:13:59 202
epsilon: 2e-09
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long long long 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.844978555225
init_coul: 225.821815126925
init_stress: ! |2-
2.6272115353924420e+02 2.4458745265633888e+02 4.2242971700722717e+02 -4.9851077226985659e+01 2.3789370689053712e+01 5.6295145616802088e+01
init_forces: ! |2
1 -1.4505626037598716e+00 3.8004147181095746e+01 4.9065031149717804e+01
2 2.3385004350363623e+01 1.6548373059266599e+01 -2.9130977758076160e+01
3 -1.9512020672775265e+01 -5.0838221307680186e+01 -2.0151693397419081e+01
4 -4.2904209887533842e+00 1.1246498927859521e+00 -3.2387274227146063e+00
5 -1.8674710687203737e+00 -1.5566491093593153e+00 6.0082553408991988e+00
6 -6.9625355109282424e+01 7.3169399827953285e+01 6.3503698038580929e+01
7 2.2868387354607268e-02 -2.0565222802705840e+01 -1.2607143807791246e+02
8 1.1996681333273793e+00 -1.8715118413785594e+00 3.7423149479050302e+01
9 1.2011042862918044e+01 5.3887311216312375e+00 4.7397824040685521e+01
10 4.8241808354062698e+01 -6.2511419249847641e+01 -1.8155088100635353e+01
11 -2.0864824072580990e+00 -1.9912626676072076e+00 -5.4830251303318533e+00
12 1.1616736273499749e+01 3.5495697969553270e+00 -2.2660037782255715e+00
13 4.3604501549080776e+00 -1.7673671000610207e+00 -2.5819547530012105e-01
14 -2.8754771035335445e+00 7.2404590880037734e-01 -4.7880074885987609e+00
15 2.4933085474031463e-01 4.4129068754666410e+00 6.2372602290618939e-01
16 4.0308375459353250e+01 -3.2807273817104949e+01 -8.8340521150460305e+01
17 -3.8534551008762733e+01 3.0771085173571883e+01 9.2205189694900810e+01
18 3.5576858759214958e-01 4.7710863654728559e+00 -7.8576980464312012e+00
19 1.9901899970908770e+00 -7.2120494774927324e-01 5.5217488427780914e+00
20 -2.9133095916068035e+00 -3.9873825487281436e+00 4.1252912739113263e+00
21 -8.8829720357618331e+00 -8.3744024885118051e+00 2.7526234045384967e+01
22 -1.5742514391908522e+01 -4.8231234673740637e+00 -2.1626154414070808e+01
23 2.4211676289044206e+01 1.3610504586432981e+01 -5.3979045459401744e+00
24 5.3565422527413071e+00 -2.4298981872435522e+01 1.3585253853560943e+01
25 -2.1457575287603696e+01 1.0104637707724495e+00 -1.7195902082823135e+01
26 1.5538242811308470e+01 2.3034633531429442e+01 2.9964006799619058e+00
27 4.6260665022831926e+00 -2.6306305097421209e+01 9.9386139962010169e+00
28 -2.3342848199929932e+01 7.6603913255098890e+00 -1.5178322120309636e+01
29 1.9107789199068538e+01 1.8640339900820063e+01 5.2192425307102530e+00
run_vdwl: 121.820825901609
run_coul: 226.519747770181
run_stress: ! |2-
2.3593829017644876e+02 2.1792044162360438e+02 3.4560175301048969e+02 -4.8502992604961904e+01 2.2039232760362367e+01 5.0726500806511929e+01
run_forces: ! |2
1 1.5666349308748257e+00 3.4710342742354641e+01 4.0150016936063771e+01
2 1.8094852325517561e+01 1.2213722025257505e+01 -2.2605094936489639e+01
3 -1.8972764030069886e+01 -4.2046442566512148e+01 -1.6680119363391821e+01
4 -4.0732081623735210e+00 1.1077591111378640e+00 -3.1426639915212573e+00
5 -1.7470376120241193e+00 -1.3412894299953042e+00 5.6287510804214440e+00
6 -5.9374890020083242e+01 6.0904798391126072e+01 4.0744679719207113e+01
7 9.5034995701770009e-01 -1.6630190440089113e+01 -9.4755384658126189e+01
8 -5.2837337094888845e-02 8.2576795840735340e-01 3.5936873175859219e+01
9 1.0123301399189680e+01 2.3916604961995334e+00 3.8071865572717144e+01
10 4.2032036605899663e+01 -5.5271385693424492e+01 -1.7617826796410039e+01
11 -2.0952498098944980e+00 -1.6936833902275663e+00 -5.1513369730147245e+00
12 1.1258237998299577e+01 3.5013284075330748e+00 -2.7030140093994710e+00
13 4.1369568794483298e+00 -1.6074660976695168e+00 -2.5942402457912178e-01
14 -2.7210873224773366e+00 6.2997283112559455e-01 -4.1814031805656784e+00
15 1.3864549458477479e-01 4.3144198177742474e+00 6.6650912032449383e-01
16 3.2836210041505360e+01 -2.8388917370840122e+01 -6.7143474917156894e+01
17 -3.0853057250678230e+01 2.6146329698133453e+01 7.1310455819000708e+01
18 -2.1605111154692405e-01 4.3473938615434999e+00 -7.4170088346486720e+00
19 2.4153215863143864e+00 -4.3985844504479843e-01 5.6616775835399764e+00
20 -2.8256043612795856e+00 -3.8503050803195893e+00 3.6226183691002083e+00
21 -7.7964609920424381e+00 -6.3696771485886652e+00 2.2972351459771641e+01
22 -1.3550751703342016e+01 -4.3873374702386210e+00 -1.8044545105391247e+01
23 2.0909059758580067e+01 1.1185892672463510e+01 -4.3920460169748559e+00
24 6.0266165085563976e+00 -2.1768589638868864e+01 1.2879762890287099e+01
25 -2.0654046611647885e+01 6.5567897851752432e-01 -1.6655521932647208e+01
26 1.4031376620563028e+01 2.0860933229015561e+01 3.1334455018104905e+00
27 4.0561476968538468e+00 -2.1953415255215369e+01 7.9057583604740760e+00
28 -1.9856121995401349e+01 6.2812691494221520e+00 -1.2673991869655868e+01
29 1.6213420516750695e+01 1.5671288657022597e+01 4.7380910213953102e+00
...

104
unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml Normal file
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@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 23:02:10 202
epsilon: 2e-08
prerequisites: ! |
atom full
pair buck/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify table 0
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: buck/long/coul/long long off 8.0
pair_coeff: ! |
1 1 170339.505032359 0.166879344173798 13.642356513989
1 2 85988.1490021027 0.116722557424471 0.80085535265993
1 3 169866.420176425 0.190286500706475 29.9623467274028
1 4 147160.913151695 0.186942613268455 23.3320434749744
1 5 147160.913151695 0.186942613268455 23.3320434749744
2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
2 3 85535.686235147 0.140128612516736 2.39406114840173
2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
2 5 74124.142292174 0.136784828511181 1.79395952625758
3 3 169504.649065961 0.213692863412526 60.0617510100503
3 4 146835.114678908 0.210349185259049 47.3225728524629
3 5 146835.114678908 0.210349185259049 47.3225728524629
4 4 127198.698386798 0.207005479340455 37.2289658745028
4 5 127198.698386798 0.207005479340455 37.2289658745028
5 5 127198.698386798 0.207005479340455 37.2289658745028
extract: ! ""
natoms: 29
init_vdwl: 143.844978555225
init_coul: 0
init_stress: ! |2-
2.8549726189904709e+02 2.8743095868325156e+02 4.6117571098605237e+02 -5.4348596805301213e+01 3.0313371729459480e+01 4.6615293402536935e+01
init_forces: ! |2
1 -4.1654901143488354e+00 3.8391577743689069e+01 4.8753589959647861e+01
2 2.3627347752005466e+01 1.9437754694185347e+01 -2.7809048123524736e+01
3 -1.9525714404935268e+01 -5.0754358030469263e+01 -2.0166742012650491e+01
4 -4.2092304981365007e+00 1.1067058878181208e+00 -2.9973102955292283e+00
5 -1.3269141702954166e+00 -2.2204192586963050e+00 6.0779415448320284e+00
6 -7.1124622521530625e+01 7.7052772898248534e+01 6.6070064704427523e+01
7 1.0609928680842910e-01 -2.1456657753481743e+01 -1.2989196167200569e+02
8 2.7683034906874076e+00 -6.4067869960345005e+00 3.5054688689692803e+01
9 1.0385323344734676e+01 1.1200051529254964e+01 4.5981343463338234e+01
10 4.8484689761604592e+01 -6.2864695607886176e+01 -1.7919741572204270e+01
11 -1.1854482196503093e+00 -3.0187872464773644e+00 -4.9191217898672548e+00
12 8.7558961183950128e+00 4.0319569779691955e+00 -3.6950777487618249e+00
13 4.4341467528783092e+00 -1.7594724775868131e+00 -8.0382469331573128e-02
14 -1.8209646894490108e+00 3.6742859705041442e-01 -4.6919583120301009e+00
15 -1.0499182057486027e-01 4.6130628664409494e+00 1.6346749080597065e+00
16 4.1043832723938365e+01 -3.2295693375039349e+01 -9.0260498769575065e+01
17 -3.6113208574498174e+01 2.4601494566575465e+01 9.8845074344424816e+01
18 -1.7319206844079511e-02 -2.8768226087875184e-02 2.5467242565097720e-02
19 2.8329916840319789e-04 -6.6563009638648081e-05 1.1275842252329922e-03
20 -6.9962580508564187e-04 -6.9335895216426024e-04 1.7914708554491747e-04
21 -1.0783993279698061e+01 -1.2744502105345900e+01 3.6430783359107011e+01
22 -1.7555567713241153e+01 -4.2541707649663856e+00 -2.7543199411144158e+01
23 2.8333603763363762e+01 1.7005746393405406e+01 -8.8808801339457730e+00
24 6.9240033460530830e+00 -3.3461554620029617e+01 1.8603601538594631e+01
25 -2.4509684714795398e+01 3.9444957435088686e+00 -2.0606869464383053e+01
26 1.7575888361837848e+01 2.9510286716726259e+01 1.9864090730678057e+00
27 6.6471213343673661e+00 -3.6339388133413763e+01 1.3617344872587314e+01
28 -2.7672164019861725e+01 1.1892727087286405e+01 -1.8723445616353175e+01
29 2.1029474237821791e+01 2.4449952815317836e+01 5.1039469596507772e+00
run_vdwl: 120.484472325336
run_coul: 0
run_stress: ! |2-
2.5560791683599416e+02 2.5955067679291733e+02 3.7929520396358282e+02 -5.4344098200411409e+01 2.7323388133105919e+01 4.1736578236562195e+01
run_forces: ! |2
1 -9.5423782226238540e-01 3.5355849549637227e+01 3.9459261146570960e+01
2 1.8087871295293311e+01 1.4881519858790725e+01 -2.0866843679938697e+01
3 -1.9027922249572359e+01 -4.1962669006938583e+01 -1.6664111513503091e+01
4 -3.9861577386176270e+00 1.0789007352012596e+00 -2.9030806978306991e+00
5 -1.2024986278241963e+00 -2.0086759078665737e+00 5.6819366733811281e+00
6 -6.0411079053534863e+01 6.4308036881032180e+01 4.2295934065867662e+01
7 9.3411893473413510e-01 -1.7314556169546478e+01 -9.7145242597961655e+01
8 8.4339830086843803e-01 -3.2815402671581326e+00 3.3705365792311191e+01
9 8.3054609190186408e+00 8.6081689385993361e+00 3.6111714793889732e+01
10 4.2562455368196623e+01 -5.5915592185803341e+01 -1.7451318096606581e+01
11 -1.1800008472399635e+00 -2.7476355467456273e+00 -4.5819298232993786e+00
12 8.4381025688373850e+00 3.9901358827390290e+00 -4.1484486029546446e+00
13 4.1922197500184888e+00 -1.5869425167725510e+00 -6.2736131625576702e-02
14 -1.6198688553301024e+00 2.6218095750360043e-01 -4.1333087357838076e+00
15 -2.0317698904186313e-01 4.5412250202397484e+00 1.7062595755992198e+00
16 3.3205785819014075e+01 -2.7559707896688831e+01 -6.8100078281434477e+01
17 -2.7955159796323354e+01 1.9376925646763990e+01 7.7082357531468730e+01
18 -1.7234098547717430e-02 -2.8617944174253653e-02 2.5334907277426644e-02
19 2.1311928069761311e-04 -1.2593084265390901e-04 1.1317884582618472e-03
20 -6.1559790119996899e-04 -6.2113409007452994e-04 1.8348082246759078e-04
21 -9.1322831738110057e+00 -9.9756772262305891e+00 2.9984274402340770e+01
22 -1.4775520148470900e+01 -3.7891241963773772e+00 -2.2670176991800012e+01
23 2.3901688449611445e+01 1.3772058086736260e+01 -7.3072073521401570e+00
24 7.5930494066244343e+00 -2.9272464037977382e+01 1.7213978162090275e+01
25 -2.2853132577424361e+01 3.3602003461941621e+00 -1.9347366858602769e+01
26 1.5250101683894883e+01 2.5905455052957613e+01 2.1162495837425519e+00
27 5.7122783235103043e+00 -3.0280583145488144e+01 1.0696226744763296e+01
28 -2.2862852701906395e+01 9.8829997246980774e+00 -1.5214418492441709e+01
29 1.7154996338905416e+01 2.0400876431607390e+01 4.5160592073395982e+00
...

92
unittest/force-styles/tests/mol-pair-coul_msm_table.yaml Normal file
View File

@ -0,0 +1,92 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: coul/msm 12.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 114.131383580102
init_stress: ! |-
-2.4267791676000897e+01 -4.5756714657540712e+01 -4.2967563337009388e+01 5.5703418947052219e+00 -6.0923254743244728e+00 1.1018049168817702e+01
init_forces: ! |2
1 2.3169325100317013e+00 -3.2800480739253385e-01 6.5603422816590351e-01
2 -5.6424554047622089e-02 -3.1396306035355757e+00 -1.5595008030179369e+00
3 -1.2700262031204916e-02 -9.2560426588892381e-02 4.0737784936038683e-02
4 3.4781275998342576e-02 4.0994829004894588e-02 -3.4239925440003510e-01
5 -4.2395915161477971e-01 7.3603819252737801e-01 -1.2739657485555148e-01
6 1.9757076027592493e+00 -3.4960933327797803e+00 -3.4201640458971170e+00
7 -3.7518522247763547e-01 5.3993395276598177e-01 4.3601447564521854e+00
8 -1.7266850997494634e+00 3.9708659451301056e+00 2.8915126735539340e+00
9 1.8258602901011922e+00 -5.5141844061531726e+00 1.3724847938529174e+00
10 -2.7392541645951002e-01 4.4765428046829320e-01 -2.8146989358605301e-01
11 -9.5966471539752174e-01 1.1528003795466106e+00 -6.4309478458295954e-01
12 3.1819854039328130e+00 -8.6335309803608784e-01 1.5901475324063978e+00
13 -1.7042167132415392e-01 8.8783726727787074e-02 -1.9529590434809427e-01
14 -1.1856852388425367e+00 4.7789671882553947e-01 -1.1934088465639706e-01
15 2.5833476465361460e-01 -1.1906750618178201e-01 -1.0660303258853581e+00
16 -8.5770008777767304e-01 -2.3622089562426579e-01 2.2531357894722248e+00
17 -2.4521445214821540e+00 5.8973227888201434e+00 -7.3263768033004615e+00
18 8.0719126492359361e-01 6.1331715862786673e+00 -9.0265273923160407e+00
19 1.8459668272905374e+00 -1.3980305234975205e+00 6.2336430423356131e+00
20 -3.1288247722403573e+00 -4.5655215458408431e+00 4.7507320914323099e+00
21 2.0306484245543475e+00 5.1315180023614095e+00 -9.8207018498313996e+00
22 1.7292843033088272e+00 -8.2619025539429258e-01 6.4426324079548163e+00
23 -4.2559874654145267e+00 -3.7674932717836032e+00 3.9486661748207328e+00
24 -1.7163476483970905e+00 1.0716417346012644e+01 -5.5167626336597309e+00
25 3.2240507209146498e+00 -3.5600869457826900e+00 3.6846059450737161e+00
26 -2.1144772398874316e+00 -7.3303757329350745e+00 1.2129063148913726e+00
27 -2.5417586170969213e+00 1.1648838819071136e+01 -4.5036470766211476e+00
28 4.6868036569188680e+00 -5.1092487641625155e+00 3.9981377912030145e+00
29 -1.6656553611471538e+00 -6.6361744518519572e+00 5.1318690040709902e-01
run_vdwl: 0
run_coul: 113.058278557077
run_stress: ! |-
-2.5695957966588988e+01 -4.5981169313887513e+01 -4.2433702988798949e+01 4.9052466337291829e+00 -7.1301483187493266e+00 1.0197238660774085e+01
run_forces: ! |2
1 2.3257705447467725e+00 -3.0941342747436373e-01 6.5880016059557889e-01
2 -1.3947454543444543e-01 -3.1637609203207386e+00 -1.5506784401654559e+00
3 -1.3501468089142533e-02 -9.4693297871044219e-02 3.9215391415630213e-02
4 4.4390369968501979e-02 3.7461281743725233e-02 -3.4679110740559621e-01
5 -4.1240515231104102e-01 7.3495006173040534e-01 -1.3401795642039521e-01
6 1.9229817470285877e+00 -3.4765249742743793e+00 -3.3275985038787672e+00
7 -3.2865465377006303e-01 5.2742951123680060e-01 4.2528727749433388e+00
8 -1.6241606992068600e+00 3.9340613353418044e+00 2.8844871680749176e+00
9 1.7990485715469549e+00 -5.5959890430769823e+00 1.4618558883071644e+00
10 -2.7761093745666804e-01 4.4114683002656824e-01 -2.9059112554914118e-01
11 -9.6058018626142461e-01 1.1580599432799330e+00 -6.2754026009395514e-01
12 3.1741794086629773e+00 -8.4292239402730706e-01 1.6107421415442400e+00
13 -1.8014382636779289e-01 7.9043389696342142e-02 -1.9737478903795086e-01
14 -1.1875091158199436e+00 4.8600216681926522e-01 -1.1399770942841514e-01
15 2.7386113048081051e-01 -1.4253751708511392e-01 -1.0907260540827179e+00
16 -8.7550768068249074e-01 -2.3897348755219194e-01 2.2704719703311018e+00
17 -2.4705763748799603e+00 6.0345390897601661e+00 -7.4206364034699179e+00
18 3.7629574650683789e-01 5.6654728131047181e+00 -8.7189931352643928e+00
19 2.2635603864135616e+00 -1.0437750539445705e+00 6.3986649377434608e+00
20 -3.1041980586399185e+00 -4.4566395693871916e+00 4.2630597894210052e+00
21 2.1685843975388770e+00 4.8958239601552114e+00 -9.8875399885346518e+00
22 2.0543356817887046e+00 -5.7288055423943229e-01 6.5771296114913929e+00
23 -4.7062446099170252e+00 -3.8094489766104949e+00 3.8689546597030233e+00
24 -1.9486309348760944e+00 1.1028753107789740e+01 -5.7541887048587794e+00
25 3.7178614197912321e+00 -3.4866928057490392e+00 4.1071469026299114e+00
26 -2.3505729309823300e+00 -7.6942423581408788e+00 1.0642772360399546e+00
27 -2.7656630156568407e+00 1.1908437194961415e+01 -4.3968861734940354e+00
28 5.0074553961332953e+00 -5.2000175890681524e+00 4.0672946896522948e+00
29 -1.7828906102550728e+00 -6.8026687168242104e+00 3.3258702979115212e-01
...

93
unittest/force-styles/tests/mol-pair-dpd.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 21:10:43 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair dpd
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify vel yes
post_commands: ! ""
input_file: in.fourmol
pair_style: dpd 100.0 8.0 11223344
pair_coeff: ! |
* * 0.4 4.0
1 1 0.4 4.0
2 2 0.1 2.0
2 4 0.1 1.0
3 3 0.4 3.2
4 4 0.3 3.1
5 5 0.3 3.1
extract: ! ""
natoms: 29
init_vdwl: 50.8160702483393
init_coul: 0
init_stress: ! |2-
3.6659006242073438e+01 5.4261754086936989e+01 3.3682647206296181e+01 -1.0639502210269674e+01 -1.3242166325151132e+01 -1.4005742776704770e+00
init_forces: ! |2
1 -1.1844697157183162e+00 1.6367083324345932e+00 -1.6164431978301712e+00
2 5.9078058310112114e-01 -6.0553807698868589e-01 -2.1617375342810174e-01
3 -7.6670713851187267e-01 9.5003276134905523e-01 -6.7203322276142896e-01
4 4.4787169248842112e-01 -4.3914625391182971e-01 -5.8111112052406744e-01
5 -1.2566744054424648e+00 1.8761399407436345e+00 -4.8645772466641685e-01
6 -1.6171557231152949e+00 7.1464499795349412e-01 -1.1092084859232529e+00
7 1.1956986434615127e-01 1.2135254550373868e+00 2.6819777778344200e-01
8 -2.1606790779612939e+00 -1.0009077427785185e+00 1.7624525183721518e+00
9 1.3390099051452800e+00 -2.4735014123573014e+00 2.6740746462472815e+00
10 -7.8052872767806614e-01 -5.1102960795557006e-01 1.2478278288073179e+00
11 4.0096519237235989e-01 2.7454704972916344e-01 -3.3778771500254134e-01
12 3.9978944625028723e-01 3.4308831109613191e-01 -1.5338273501432327e+00
13 1.5638145849054872e+00 -1.6306100536412178e+00 -6.9077800227627340e-01
14 -4.5890077116425876e-01 1.1040393265955490e+00 -6.5255433176928690e-01
15 9.9955212362127699e-01 3.1523397810554382e-01 7.6033632594470357e-01
16 1.5206637793429758e+00 -6.8865472048468579e-01 4.3111441160847097e-01
17 1.2013544348947844e+00 -1.4553000830334836e-01 -2.1134769947313517e-01
18 -3.8609684136209549e-01 1.9552632553349421e+00 -1.0993171536681696e+00
19 -8.7985885053838198e-02 1.1064297962553900e+00 -6.4383823839455312e-01
20 -4.9390620910171601e-01 -6.2494494552751112e-01 5.9205844998622170e-01
21 1.8588598933035880e+00 -2.0526524676732811e+00 -1.6157827761100985e+00
22 3.0244171858353114e-01 -2.0994555123327979e-01 -4.2015481943755384e-01
23 1.1308097884067911e+00 -7.4934399707572041e-01 -7.2061737164241713e-01
24 -9.7930735171085498e-02 -7.1020024239408686e-01 -1.3895944206820467e+00
25 -6.7072087315358186e-02 2.5524051048184027e+00 2.5032108743828103e+00
26 5.8007929647205347e-01 1.1494769544353340e+00 1.2006491604999117e+00
27 -8.5101327467370091e-01 -1.3381699849691291e+00 4.7454538915767125e-01
28 -5.0171482039485948e-01 -7.6930558428086560e-01 6.3938995552320765e-01
29 -1.7447268905698865e+00 -1.2420546143135882e+00 1.4431700454195584e+00
run_vdwl: 50.7374424640537
run_coul: 0
run_stress: ! |2-
4.1422955803623331e+01 4.3064652697165656e+01 4.1559179146658437e+01 7.4714571002631666e-02 -6.1411164156467883e+00 1.4393452677580411e+01
run_forces: ! |2
1 3.4481229012955250e-02 8.7676427505874033e-01 8.6953159985570505e-01
2 -6.0685163413262000e-01 1.8054270473749765e+00 -1.3447724583087066e+00
3 -1.5489568074370474e+00 -1.1697195695126381e+00 -4.2016898199405944e-01
4 6.6483248479230617e-01 -2.8537552833949398e-01 -1.4262159415572853e-01
5 -2.5079573819493115e+00 -5.4749684288447742e-01 -9.2176487630526061e-01
6 -3.3683366742684075e+00 -2.8370086919843733e+00 2.3787004700359460e+00
7 -1.1088909812982797e+00 1.0662320225284174e+00 -1.5547571601775303e+00
8 4.8274899963537232e-02 -1.2662741349835094e+00 -1.1264999586848734e-02
9 -7.9392140576769521e-01 6.6309466709101994e-01 -9.3428302967917221e-01
10 6.5582745048635882e-01 -1.3935631322559230e+00 3.9652481372835024e-01
11 -8.9581634608744354e-01 5.8270221289096336e-01 -1.3470229861712517e+00
12 -2.4813480073283825e-01 -2.7914371015992118e-01 8.8475895601011501e-01
13 1.4411772191850578e+00 3.4229035626071758e-01 -9.6466421809601099e-01
14 -3.1820502106474224e-01 2.1107989751378229e+00 -8.3403511682963416e-01
15 2.0411952060439429e+00 -5.1687781239112196e-01 3.4118955931228845e-01
16 3.0305751663940432e+00 -2.4465966801613774e+00 1.3803648518062497e+00
17 -1.0562126497005115e+00 9.6026338984160364e-01 -2.3396185799019276e-01
18 -7.5924641415145447e-02 7.1108337715179815e-01 -1.6611081292757415e-01
19 3.1563313366696760e-01 9.5045473920794418e-02 -1.0350203415743287e+00
20 7.1217787971185398e-01 8.5821099595470418e-01 -6.2148643809194115e-01
21 1.1641790863537491e+00 -1.2981288871776584e+00 -1.0807519983757896e+00
22 6.7878931351872340e-01 -9.8995510259034769e-01 -9.1730222916933746e-01
23 8.2288292170920641e-01 -5.9516667563818060e-01 -3.0490413116568965e-01
24 1.5162054875185491e+00 2.0320373989442251e+00 3.4664118563573796e+00
25 -3.1630494516391483e-01 6.7230329810281941e-01 -3.3471315058754225e-01
26 1.5511596931497584e+00 1.6116056217251533e+00 2.0701295755454581e+00
27 -3.7771214801276926e-01 5.3972810782104752e-01 1.8785917006737876e-01
28 -6.7292064687859554e-01 -5.3102331619676224e-01 1.3811176625034274e-01
29 -7.8124508759768641e-01 -7.7125713552902087e-01 1.0560237622173840e+00
...

93
unittest/force-styles/tests/mol-pair-dpd_tstat.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 21:31:49 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair dpd/tstat
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify vel yes
post_commands: ! ""
input_file: in.fourmol
pair_style: dpd/tstat 100.0 100.0 8.0 55667788
pair_coeff: ! |
* * 4.0
1 1 4.0
2 2 2.0
2 4 1.0
3 3 3.2
4 4 3.1
5 5 3.1
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |-
-1.4863518588872060e+01 1.5507190667237291e+01 6.1320555319686756e+00 3.9903391393997706e-01 8.4645463107459147e+00 9.5549166743249305e+00
init_forces: ! |2
1 -2.2862827209360765e+00 1.8273528276910633e+00 -6.0159909432330982e-01
2 -1.4856656887782247e+00 8.2761293548833348e-01 4.2555006425664910e-01
3 2.1292650733221401e+00 -1.8951288305607377e+00 -1.0712180441166039e+00
4 2.1475547687962981e+00 1.4267316029329133e-01 2.3856061975565590e-01
5 7.2250550075718567e-01 -9.8475783851067783e-02 -2.2535728434952168e-01
6 1.2405083695898295e-01 8.3877987836870205e-01 -1.8325499188852330e+00
7 -6.8641567371201515e-02 -2.2059602234048303e+00 8.0324856247662213e-01
8 7.2737406915213798e-02 1.6777618193756783e-02 -2.0734596877401831e-01
9 1.4450773135946633e+00 1.2980713925188412e+00 -8.2828426571510438e-01
10 4.1171139262563566e-01 -1.3556848612751655e+00 -1.0739762365888486e+00
11 2.6835323013616164e-01 -1.9588302977733782e+00 2.6813105151748928e-01
12 -1.6632137162094256e+00 1.9498046949511176e+00 1.0143819707834012e-02
13 -8.7976243986653102e-01 1.3631910113257160e+00 1.1410083492464635e+00
14 -1.8965600133047860e+00 9.3937776064309891e-02 2.0467744909156078e+00
15 1.6976061149407253e+00 -1.1280904614799869e+00 5.1319657625596116e-01
16 -1.5977255554923007e+00 1.0221367042201095e-02 -5.8489694260239411e-01
17 9.5438719219347445e-01 -1.7720481905618479e-01 1.0156393167078182e-01
18 -9.8730930021237306e-01 -1.3247846104852807e+00 1.8813126261912012e+00
19 -1.3254672806140730e-01 1.8620333793350834e+00 -1.9282622481261882e+00
20 7.2225428344170295e-01 -2.5659914253624355e-03 -2.2920240922768265e-01
21 -2.4203470930416701e-01 2.4120310618804819e-01 1.8895553235188441e-02
22 5.2798332199600295e-01 -9.3201542918092561e-01 -7.4176429016929357e-01
23 -5.2845051218111827e-01 -4.1317228656597849e-01 -2.5007643564248250e-01
24 5.6707723481417194e-01 5.1429055736404905e-01 7.3131657174007469e-01
25 -6.6896850435818875e-02 3.3284288810290708e-01 4.5699653538675844e-01
26 -2.6362901957130650e-02 4.6946935629112840e-01 8.0786005811105099e-01
27 -3.9512178307521062e-01 -6.2478190671493694e-01 2.4875747677438484e-01
28 9.4276840865047695e-01 1.2060543067370164e+00 -7.3475860849092600e-01
29 -4.7675759195706352e-01 -8.7762075418173024e-01 6.1597545976988388e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
8.3092195130617679e+00 8.8087197187448734e+00 1.0866432257972122e+01 -8.1281050865178219e+00 6.1784321167959544e-01 1.2769573774314161e+01
run_forces: ! |2
1 -2.6266020324984418e+00 8.2201323231265433e-01 1.4749772754591481e+00
2 -6.7727359927535269e-01 3.4376214998698523e-01 3.3945746781764990e-01
3 1.2005782584962879e+00 -1.2936196454264879e+00 -2.2402845222284338e+00
4 -4.6620764610046389e-01 1.2647101563213287e-01 5.5250822226653018e-01
5 4.7978394625545873e-01 8.4332151113409659e-01 4.0792830629323895e-01
6 -1.9542443055945939e+00 1.8975617142665895e+00 -1.4594911348609056e+00
7 -1.4108099415497104e+00 2.3954491258832861e-01 -1.2427949751680076e-01
8 -1.1547560498892029e+00 -1.8379407309448745e+00 -4.6290176506793662e-01
9 8.7444831756269625e-01 1.7307448537307921e-01 -9.4793513740431135e-01
10 -1.5440048971445408e+00 1.1902331107098123e+00 1.5660650435305974e+00
11 3.2614898531042802e-01 -4.2343515656746933e-01 5.0440985609457700e-02
12 1.3776465372608324e+00 1.4429336351759697e-01 -1.6572768459783505e+00
13 -8.6025935005236043e-01 2.7602052190506163e+00 2.5047228082143205e+00
14 4.4891746327495946e-01 1.3153910663546353e-01 -3.2960784140102711e-01
15 2.8031565087975010e+00 -4.0492304325231793e-02 -4.5542531410557574e-01
16 1.1568450190673436e+00 -1.1170400443284660e+00 -1.2861306908004659e+00
17 -8.2046202580916117e-01 -6.3104829619459157e-01 8.5616193459003953e-01
18 6.0985267110501340e-01 2.9694956148679935e-01 -4.9116597815368851e-01
19 8.9776027762713906e-01 -2.1131588536445838e+00 9.4252335520116859e-02
20 -6.9884697162063159e-01 -5.5952187995536673e-01 5.5287452375002544e-01
21 1.1130356718786313e-01 -1.5375054927828511e+00 -8.7481829335361294e-01
22 -2.2236601797334588e-01 -3.7232353752499980e-01 -1.2962704074569753e-01
23 5.4653190458065948e-01 -2.7157662292855400e-01 -1.4905757681812964e-01
24 -2.8461666700526816e-01 -1.1789184552344745e+00 -1.5110335752078661e+00
25 2.9600652072485212e-01 1.6062798669357845e+00 2.8507004383966761e+00
26 4.3391222627809989e-01 5.1464600762894475e-01 7.3814317764947623e-01
27 -4.1598115100324368e-01 -7.2346157494410113e-01 8.9386495870487659e-01
28 1.6883094994906600e+00 1.4344049162319250e+00 -1.0316591583781085e+00
29 -1.1477104750347786e-01 -4.2425757868875719e-01 2.6859689421875543e-01
...

102
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml Normal file
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@ -0,0 +1,102 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/charmm/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/charmm/coul/msm 10.0 12.0
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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 749.235242989762
init_coul: 114.131383580102
init_stress: ! |2-
2.1551140289603964e+03 2.1531297597181838e+03 4.6224268583061594e+03 -7.5399507416514484e+02 1.8659551442944785e+01 6.7753821086444407e+02
init_forces: ! |2
1 -2.1016380354948158e+01 2.6961785557664524e+02 3.3338429823109425e+02
2 1.5822912231522645e+02 1.2711045773465023e+02 -1.8785632356758191e+02
3 -1.3530170284827557e+02 -3.8713572095630821e+02 -1.4564908156260313e+02
4 -7.8363281359506205e+00 2.1760453823536059e+00 -5.9378543319326811e+00
5 -2.9416336815195878e+00 -3.3161143331731791e+00 1.2025305271714011e+01
6 -8.2993095821214786e+02 9.6044557870079154e+02 1.1474899697646276e+03
7 5.7828212898947214e+01 -3.3555019956065917e+02 -1.7136025103150396e+03
8 1.4278724057098458e+02 -1.0530389653126699e+02 4.0279744716730005e+02
9 8.0982805377311450e+01 7.9758825988698021e+01 3.5169424193064100e+02
10 5.3091482798676179e+02 -6.0996230942128796e+02 -1.8384019719823837e+02
11 -3.3126808633877260e+00 -4.7549665706658537e+00 -1.0302167471844491e+01
12 2.0709158396969688e+01 9.7697682816250477e+00 -6.3353098769230556e+00
13 7.9282234480363947e+00 -3.1210246531914776e+00 -3.4426007406958159e-01
14 -4.5709573859095318e+00 1.1642596874970981e+00 -8.8700617863544640e+00
15 5.3785764937894137e-02 8.3655513176221206e+00 1.9471296006627532e+00
16 4.6240562753242131e+02 -3.3111360939022404e+02 -1.1870498727021129e+03
17 -4.5579534058865829e+02 3.2144019198467834e+02 1.1985160111733887e+03
18 7.8833406562650621e-01 6.0999554252435724e+00 -8.9955874963728615e+00
19 1.8462849171260798e+00 -1.3982659648562021e+00 6.2353855703795755e+00
20 -3.1298223595149097e+00 -4.5665456163268878e+00 4.7511037952582154e+00
21 -6.9535719808298694e+01 -7.6484212441331081e+01 2.1607515770563893e+02
22 -1.0635913159992312e+02 -2.7019987848622574e+01 -1.6313649128816729e+02
23 1.7538864954346764e+02 1.0405353910214299e+02 -5.2357140315307298e+01
24 3.4875008778634452e+01 -2.0109952801221368e+02 1.0666644920377433e+02
25 -1.4529091353043674e+02 2.0347045547091323e+01 -1.2117180395146300e+02
26 1.0979686558409357e+02 1.8056746593108005e+02 1.3863047172801807e+01
27 4.9268790999233929e+01 -2.1540598666832003e+02 8.6345383063447272e+01
28 -1.7572634968463726e+02 7.2424826918876605e+01 -1.1807149075889181e+02
29 1.2694498087382951e+02 1.4289100038945139e+02 3.1729223046173637e+01
run_vdwl: 147.043776338633
run_coul: 120.800133817676
run_stress: ! |2-
6.0714663311745971e+02 6.2725634708136886e+02 4.5374173242579457e+02 -3.0771637405213085e+02 -2.8793287826109200e+01 1.3172686086977939e+02
run_forces: ! |2
1 1.4901689535860479e+01 7.9362943315789622e+01 6.1758299937921862e+01
2 1.9582049051333076e+01 1.2033717565360126e+01 -2.5527893317457991e+01
3 -2.4595995282925898e+02 1.0320599122943503e+02 8.5016527877222359e+01
4 -8.7666850483451171e+00 3.3307143270895119e+00 -6.5800981487831054e+00
5 -2.2550238252519654e+00 -1.8189558325611479e+00 1.0381639706668242e+01
6 1.1566144809091207e+02 -9.8961452523049076e+01 -1.4206288484204066e+02
7 4.0310097102795677e+00 -1.0796608303994823e+01 -4.1053737720803127e+01
8 -2.0278669408347216e+01 2.2416739338834109e+01 5.7007588075069044e+01
9 1.3831275616847163e+01 6.3233093276437895e+00 5.3125632370161163e+01
10 6.4034493496778907e+01 -7.5459379922332801e+01 -7.5613081848628468e+01
11 -7.3900442377866602e+00 -6.7494604284263069e+00 -1.7185400236387881e+01
12 1.7678277469830054e+01 1.1269091649304952e+01 -6.5110753072794152e+00
13 7.2168896794944652e+00 -2.6444828686963686e+00 -4.2612463395781347e-01
14 -4.3479906531649180e+00 9.4719526295738032e-01 -7.1776577441146348e+00
15 -3.2415894349659252e-01 7.8105564183168070e+00 1.9327777783774476e+00
16 5.2553220358744781e+01 -6.8222989829586311e+01 1.4027040949009853e+01
17 -1.8352933977506851e+01 1.7361842537843906e+01 3.6403387920358220e+01
18 -2.7788368930208829e-01 6.3931125373835611e+00 -7.3568514904287898e+00
19 2.2961493263766268e+00 -1.7083534014704733e+00 5.9508358805826278e+00
20 -2.9296182765742396e+00 -4.5612267825102339e+00 3.9549263809911017e+00
21 -9.6780978167157254e+00 -8.5051106959227312e+00 3.4792566153070915e+01
22 -1.8186664029647432e+01 -5.4051690417593203e+00 -2.6632304585921133e+01
23 2.7110232217737764e+01 1.4702213683923395e+01 -7.2378947376832157e+00
24 1.1387747767279770e+01 -3.0705432107706503e+01 2.0564397900216544e+01
25 -2.9706818761609675e+01 2.8110985578415022e+00 -2.4644099885398674e+01
26 1.7395573900768980e+01 2.7712408960708544e+01 3.1227837959301090e+00
27 1.6512707537981939e+00 -3.2507870938781259e+01 9.2893135681090975e+00
28 -2.3920412291442325e+01 8.5646513166516911e+00 -1.5561037446647953e+01
29 2.3043626812407886e+01 2.3800906647713308e+01 6.2424236518441303e+00
...

99
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair lj/cut/coul/msm
kspace msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/cut/coul/msm 12.0
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: 749.234609413223
init_coul: 114.131383580102
init_stress: ! |2-
2.1551147134940634e+03 2.1531310043019439e+03 4.6224274905057619e+03 -7.5399489040253616e+02 1.8659601917152798e+01 6.7753815264542743e+02
init_forces: ! |2
1 -2.1016398613902432e+01 2.6961779624733612e+02 3.3338430266934483e+02
2 1.5822912217103132e+02 1.2711045735801059e+02 -1.8785632296895872e+02
3 -1.3530169474253765e+02 -3.8713571710725029e+02 -1.4564908007934187e+02
4 -7.8363271298941575e+00 2.1760460115294813e+00 -5.9378537512323213e+00
5 -2.9416332391210940e+00 -3.3161141337674049e+00 1.2025305475901273e+01
6 -8.2993095351386967e+02 9.6044557435048569e+02 1.1474899755372073e+03
7 5.7828224243858998e+01 -3.3555018633851938e+02 -1.7136025039914462e+03
8 1.4278724016527929e+02 -1.0530389425667126e+02 4.0279744396738505e+02
9 8.0982805438763322e+01 7.9758825468674118e+01 3.5169424198884144e+02
10 5.3091483100762991e+02 -6.0996228497863081e+02 -1.8384019943386130e+02
11 -3.3126807717484699e+00 -4.7549652275666920e+00 -1.0302167711930355e+01
12 2.0709153033166174e+01 9.7697672523470089e+00 -6.3353019731541398e+00
13 7.9282218135476130e+00 -3.1210248953367650e+00 -3.4425991897618957e-01
14 -4.5709573285079044e+00 1.1642595497841777e+00 -8.8700619757017858e+00
15 5.3785979101786764e-02 8.3655504435943691e+00 1.9471305801234779e+00
16 4.6240562060257622e+02 -3.3111358855132767e+02 -1.1870498719446668e+03
17 -4.5579535313967983e+02 3.2144023226543231e+02 1.1985160014499788e+03
18 7.8834015726373985e-01 6.0999277042620061e+00 -8.9956148397839950e+00
19 1.8462853741375946e+00 -1.3982669968851122e+00 6.2353852312560640e+00
20 -3.1298217011514065e+00 -4.5665466358399378e+00 4.7511026917118233e+00
21 -6.9535713582295315e+01 -7.6484217222184697e+01 2.1607515198697774e+02
22 -1.0635913033712905e+02 -2.7019987046677663e+01 -1.6313649104476522e+02
23 1.7538864888155865e+02 1.0405353808910958e+02 -5.2357141196585268e+01
24 3.4874995649520713e+01 -2.0109952696022702e+02 1.0666645814253336e+02
25 -1.4529091403440106e+02 2.0347045058129897e+01 -1.2117180305854629e+02
26 1.0979686532462689e+02 1.8056746518909861e+02 1.3863047317934335e+01
27 4.9268806410294808e+01 -2.1540599247253076e+02 8.6345394352289631e+01
28 -1.7572634941651745e+02 7.2424827092422973e+01 -1.1807149055311780e+02
29 1.2694498129839906e+02 1.4289100074319830e+02 3.1729223050582846e+01
run_vdwl: 147.043158278144
run_coul: 120.800133551438
run_stress: ! |2-
6.0714735740280275e+02 6.2725763883474872e+02 4.5374246399858856e+02 -3.0771618191338013e+02 -2.8793231854467404e+01 1.3172684870552641e+02
run_forces: ! |2
1 1.4901675583492649e+01 7.9362893485607074e+01 6.1758303801776677e+01
2 1.9582047650794976e+01 1.2033716239720336e+01 -2.5527891030087925e+01
3 -2.4595994786662976e+02 1.0320598812414032e+02 8.5016525942643483e+01
4 -8.7666839250043687e+00 3.3307149120245305e+00 -6.5800974835544821e+00
5 -2.2550233650943934e+00 -1.8189556399495419e+00 1.0381639864492326e+01
6 1.1566145240868445e+02 -9.8961460261867614e+01 -1.4206288203855189e+02
7 4.0310209390432030e+00 -1.0796588511368931e+01 -4.1053720801867243e+01
8 -2.0278670881257984e+01 2.2416742936565260e+01 5.7007585559173336e+01
9 1.3831275694806225e+01 6.3233085873332664e+00 5.3125632363022113e+01
10 6.4034498149769362e+01 -7.5459355479744090e+01 -7.5613086008100510e+01
11 -7.3900439809383522e+00 -6.7494589952608370e+00 -1.7185399937194173e+01
12 1.7678272792401259e+01 1.1269091176034271e+01 -6.5110679865879675e+00
13 7.2168880154879682e+00 -2.6444827040094014e+00 -4.2612454283250001e-01
14 -4.3479905468099984e+00 9.4719512701402819e-01 -7.1776577863788580e+00
15 -3.2415863415535051e-01 7.8105555959089106e+00 1.9327787931880600e+00
16 5.2553213679928191e+01 -6.8222972952036258e+01 1.4027042589531810e+01
17 -1.8352944498401982e+01 1.7361878444285995e+01 3.6403366162658173e+01
18 -2.7787692318779877e-01 6.3930914662408584e+00 -7.3568722694957902e+00
19 2.2961498690818205e+00 -1.7083544552471590e+00 5.9508357697061820e+00
20 -2.9296176821651323e+00 -4.5612277581705190e+00 3.9549254419787103e+00
21 -9.6780943328486053e+00 -8.5051158809872085e+00 3.4792558330370234e+01
22 -1.8186663082382136e+01 -5.4051681950087875e+00 -2.6632304851060997e+01
23 2.7110231716026480e+01 1.4702212722177208e+01 -7.2378957033999054e+00
24 1.1387734320341307e+01 -3.0705433946606558e+01 2.0564412882298658e+01
25 -2.9706819424206476e+01 2.8110979147921533e+00 -2.4644099136588650e+01
26 1.7395573642934945e+01 2.7712407773302992e+01 3.1227839975096043e+00
27 1.6512843306132134e+00 -3.2507878288627197e+01 9.2893210007872344e+00
28 -2.3920410938056225e+01 8.5646511943612946e+00 -1.5561036552169440e+01
29 2.3043627287732598e+01 2.3800907369375526e+01 6.2424236287337598e+00
...

98
unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:51:24 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table/disp 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long off 8.0
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: 749.373800441949
init_coul: 0
init_stress: ! |2-
2.1794381361227847e+03 2.1989774840427094e+03 4.6654633746826312e+03 -7.5958387064933254e+02 2.4743497068166821e+01 6.6651487411200151e+02
init_forces: ! |2
1 -2.3337909172249933e+01 2.6995277662718200e+02 3.3273060820109373e+02
2 1.5828552646766067e+02 1.3025029081705716e+02 -1.8629690390747203e+02
3 -1.3529265986876069e+02 -3.8704154994753128e+02 -1.4568935592890898e+02
4 -7.8713263629426660e+00 2.1351114170220513e+00 -5.5955506895296718e+00
5 -2.5178642564350207e+00 -4.0521323902744308e+00 1.2152790996562628e+01
6 -8.3190876839626185e+02 9.6394179484290805e+02 1.1509090561603070e+03
7 5.8200400824213503e+01 -3.3609077741879764e+02 -1.7179683537120463e+03
8 1.4451356511697733e+02 -1.0927655957419289e+02 3.9990676707764408e+02
9 7.9156996102301804e+01 8.5272965315569124e+01 3.5032186769241565e+02
10 5.3119024475723040e+02 -6.1041222359450956e+02 -1.8355919329004368e+02
11 -2.3530009298654013e+00 -5.9079071875320412e+00 -9.6591978445356794e+00
12 1.7530918212173905e+01 1.0633001009447074e+01 -7.9269535978740695e+00
13 8.0988483275382901e+00 -3.2097981060158460e+00 -1.4901913823408430e-01
14 -3.3851602826722700e+00 6.8638333901697834e-01 -8.7509182003502701e+00
15 -2.0434208928962025e-01 8.4847039593685558e+00 3.0130859506082452e+00
16 4.6326550704168022e+02 -3.3088039086238530e+02 -1.1893016218722667e+03
17 -4.5334086294319104e+02 3.1553926299825940e+02 1.2058474547628798e+03
18 -1.6701423429373786e-02 -2.9053821928417926e-02 2.6868864995710166e-02
19 3.5105626492089510e-04 -1.3932327103187588e-04 1.5776173871471617e-03
20 -9.3782290819926129e-04 -9.3783157665147513e-04 2.6790958588311821e-04
21 -7.1564098969561499e+01 -8.1617942516228155e+01 2.2589378768120048e+02
22 -1.0808839336641709e+02 -2.6193853729760022e+01 -1.6957921711074977e+02
23 1.7964472491220030e+02 1.0782100927636041e+02 -5.6305867147250893e+01
24 3.6592799317562836e+01 -2.1181348907140742e+02 1.1218691549601272e+02
25 -1.4851493867543326e+02 2.3907240723383875e+01 -1.2485627739317191e+02
26 1.1191141861207664e+02 1.8789793252952484e+02 1.2650230084948744e+01
27 5.1808319664002056e+01 -2.2705686796460878e+02 9.0850639433566855e+01
28 -1.8041324502064901e+02 7.7534032022981322e+01 -1.2206961052936214e+02
29 1.2861058916818402e+02 1.4952711846193802e+02 3.1216122432587827e+01
run_vdwl: 146.274336045943
run_coul: 0
run_stress: ! |2-
6.2612940858666786e+02 6.7194041553066359e+02 4.8491203168600907e+02 -3.1996539109718168e+02 -2.8461924805315942e+01 1.2291631216125924e+02
run_forces: ! |2
1 1.2959444194738845e+01 8.0898657781884836e+01 6.0325084614883416e+01
2 1.8550175209963768e+01 1.4016344275214038e+01 -2.2757540152374148e+01
3 -2.4823858542693634e+02 1.0508823543408165e+02 8.6171981312581735e+01
4 -8.6009635382922092e+00 3.1744963675682092e+00 -6.2093700605490287e+00
5 -1.7310166722161666e+00 -2.5575649257863291e+00 1.0273556182888123e+01
6 1.1683023651623166e+02 -9.8725175789905080e+01 -1.4208699506900228e+02
7 3.8012668079406629e+00 -1.0705658909259578e+01 -4.2405641385391803e+01
8 -1.9936207186723550e+01 1.9884969056476368e+01 5.5348739481022683e+01
9 1.1205857996363660e+01 1.3198889372191456e+01 4.9879908126077417e+01
10 6.4813933039033500e+01 -7.6376996513659606e+01 -7.5660201231994151e+01
11 -6.2988735276650250e+00 -8.0953930898506492e+00 -1.6391554679785166e+01
12 1.4372880910920143e+01 1.2193137383094831e+01 -8.2541733867590636e+00
13 7.3379802062643069e+00 -2.7955143739745485e+00 -1.0304519348193049e-01
14 -2.7951413222466086e+00 4.3890905663444740e-01 -7.1102884788721745e+00
15 -3.9760226178493857e-01 8.1106630333311713e+00 3.0710276619837260e+00
16 5.2789368835854596e+01 -6.7736228403319828e+01 1.5089237177921778e+01
17 -1.4630960101266135e+01 1.0010612922715861e+01 4.0805291250567549e+01
18 -1.5924442862563063e-02 -2.7304351418597654e-02 2.5570260244284840e-02
19 2.8731962520741353e-04 -1.4554852984096180e-04 1.5107946033024373e-03
20 -8.2455683493138537e-04 -8.3306875079146043e-04 2.6070403093194841e-04
21 -9.9339560550336277e+00 -1.2020250112213802e+01 3.8869124159616057e+01
22 -1.8317783646564060e+01 -4.4400391077958137e+00 -2.9440731934380462e+01
23 2.8242619540411720e+01 1.6470760764061239e+01 -9.4180585767606804e+00
24 1.2414476508929853e+01 -3.6421089095847393e+01 2.3798463813179126e+01
25 -3.0031215500644425e+01 5.3797110538284896e+00 -2.5778173574848172e+01
26 1.7604893833924972e+01 3.1032456854172594e+01 1.9587231049711544e+00
27 3.4705701804029294e+00 -3.8997340262787105e+01 1.1704660044327099e+01
28 -2.5472565911683386e+01 1.1754653690855724e+01 -1.7174771794465958e+01
29 2.2007629050148079e+01 2.7247036506988046e+01 5.4674068297666185e+00
...

98
unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:30:48 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long cut long 8.0
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: 749.23722617441
init_coul: 225.821815126925
init_stress: ! |2-
2.1566096102905221e+03 2.1560522619501485e+03 4.6266534799074107e+03 -7.5506792664852833e+02 1.8227392498786724e+01 6.7620047095233224e+02
init_forces: ! |2
1 -2.0618462763941597e+01 2.6955824557331817e+02 3.3303971969628577e+02
2 1.5804320290259730e+02 1.2736070680044999e+02 -1.8761875322370290e+02
3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02
4 -7.9523001611903004e+00 2.1529958675030314e+00 -5.8368703457146163e+00
5 -3.0582326251525678e+00 -3.3883809187242973e+00 1.2083017854050965e+01
6 -8.3040738820822730e+02 9.6005828042359281e+02 1.1483437825765977e+03
7 5.8120185166710627e+01 -3.3519870126974780e+02 -1.7141420770646753e+03
8 1.4294529110557434e+02 -1.0473948537024819e+02 4.0227440364265198e+02
9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02
10 5.3094587078352743e+02 -6.1005663210778187e+02 -1.8379407345475144e+02
11 -3.2540499141649781e+00 -4.8802394286887329e+00 -1.0222975736126040e+01
12 2.0387995352464149e+01 1.0150732333668609e+01 -6.4963658198523673e+00
13 8.0249443601010526e+00 -3.2177034494059376e+00 -3.2677700468242465e-01
14 -4.4397845432063843e+00 1.0429791239998423e+00 -8.8467682628524411e+00
15 1.4977268342910144e-01 8.2844605613269025e+00 2.0022126568305461e+00
16 4.6252785745102705e+02 -3.3138888536570056e+02 -1.1873830399415440e+03
17 -4.5576456304060503e+02 3.2171257028674961e+02 1.1992024569249218e+03
18 3.5422516456607134e-01 4.7664525690678019e+00 -7.8521647968499186e+00
19 1.9902251287219574e+00 -7.2137757102175049e-01 5.5223639838180745e+00
20 -2.9136075741134171e+00 -3.9877101082545678e+00 4.1254812365563014e+00
21 -6.9665137396438126e+01 -7.7245616766991660e+01 2.1699117009298575e+02
22 -1.0627535437497886e+02 -2.6762752151475251e+01 -1.6366208350109019e+02
23 1.7552271103327649e+02 1.0442578541745208e+02 -5.2822837143660387e+01
24 3.5023962544067153e+01 -2.0265340222862500e+02 1.0716472334679624e+02
25 -1.4546285129442887e+02 2.0973097297530703e+01 -1.2144543956242964e+02
26 1.0987370116457645e+02 1.8142218106460942e+02 1.3660134709697306e+01
27 4.9789358000243837e+01 -2.1702160604151149e+02 8.7170422564672975e+01
28 -1.7608383951257386e+02 7.3301743321101753e+01 -1.1852450102612138e+02
29 1.2668894747540404e+02 1.4371756954645076e+02 3.1331335682136437e+01
run_vdwl: 146.969932845685
run_coul: 231.547223819221
run_stress: ! |2-
6.0915003500707246e+02 6.3099734489395087e+02 4.5850631347176477e+02 -3.1002781778199557e+02 -2.9989785213832896e+01 1.3053414139517670e+02
run_forces: ! |2
1 1.5318919850572801e+01 7.9282401393560932e+01 6.1573406079985290e+01
2 1.9396976103452584e+01 1.2345009578188996e+01 -2.5332936381019135e+01
3 -2.4626010838248081e+02 1.0353987453079895e+02 8.5144848064076541e+01
4 -8.8799790196154138e+00 3.3241582453182845e+00 -6.4497295145390598e+00
5 -2.3921298369027224e+00 -1.8640446027230397e+00 1.0409771237667691e+01
6 1.1514350774120571e+02 -9.9343273705726460e+01 -1.4128643713842411e+02
7 4.4121943913120516e+00 -1.0659283246845636e+01 -4.1672997953406181e+01
8 -1.9867783268324125e+01 2.2748959518231153e+01 5.6456512822888591e+01
9 1.3497118196591618e+01 6.1641778280888824e+00 5.3035388456119442e+01
10 6.4064118589590649e+01 -7.5531391512657834e+01 -7.5546937349480942e+01
11 -7.3191394313774030e+00 -6.8855181594816681e+00 -1.7097024407609805e+01
12 1.7332128235292796e+01 1.1587338382628550e+01 -6.6950974554233973e+00
13 7.3167736710828635e+00 -2.7360217555016586e+00 -4.0451132381702737e-01
14 -4.2029786654038350e+00 8.3858585765595717e-01 -7.1469688262826487e+00
15 -2.3374818519103108e-01 7.7706237191767675e+00 2.0011105405761818e+00
16 5.2778367300681317e+01 -6.8528214427924524e+01 1.3739542066296099e+01
17 -1.8300842492788753e+01 1.7606322050821845e+01 3.7169239078137288e+01
18 -6.3726923555036208e-01 4.7973251807363990e+00 -6.5668081899777047e+00
19 2.4125111059935440e+00 -8.7925981492706007e-01 5.4232992638105015e+00
20 -2.7248803445351695e+00 -3.8904686920603009e+00 3.4619755015532716e+00
21 -9.8190589026954900e+00 -9.2646568261250746e+00 3.5602732479020787e+01
22 -1.7981862279708125e+01 -5.1466131620539555e+00 -2.7099137281623833e+01
23 2.7159817699916161e+01 1.5032332828113880e+01 -7.6944563510728345e+00
24 1.1638953097463874e+01 -3.2222663983679347e+01 2.1229971509788818e+01
25 -2.9814603307050636e+01 3.4701648992084255e+00 -2.4986494993856571e+01
26 1.7326614420233994e+01 2.8422694630059933e+01 2.8029958169551832e+00
27 2.2656453938689189e+00 -3.4112795985711863e+01 1.0080919795658197e+01
28 -2.4164736062669146e+01 9.4962417865107440e+00 -1.5922775191014150e+01
29 2.2535473617034121e+01 2.4637995446318744e+01 5.7705996450135064e+00
...

104
unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml Normal file
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@ -0,0 +1,104 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:37:29 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style pppm/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long cut long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670383161597
init_coul: 220.904555359383
init_stress: ! |2-
1.4179908002675882e+03 1.6981521472771326e+03 3.8247898365498659e+03 -1.0685165973996448e+03 -2.2301723469314513e+02 7.0678972133134005e+02
init_forces: ! |2
1 1.3731384428493121e+02 3.9920027854840788e+02 1.4671535403601735e+02
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 -1.4543663403399538e+02 -3.8854700044105402e+02 -1.3922266457674951e+02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
6 -8.3044669697571749e+02 9.6003930443804506e+02 1.1483694854778573e+03
7 5.8135895738828353e+01 -3.3519692236360061e+02 -1.7141558378818361e+03
8 2.2222305975187425e+02 -1.9487727502660317e+01 7.5254098660516138e+02
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
10 5.2854808750532732e+02 -6.1591056046926769e+02 -1.9340282225226667e+02
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.4920347090319872e+01 1.6044703403776552e+01 -1.2382381138510290e+01
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
16 4.6235900379292792e+02 -3.3129451959604171e+02 -1.1872104846434020e+03
17 -4.5562419584375374e+02 3.2174933377566862e+02 1.1991777288967189e+03
18 3.5327038190601812e-01 4.7616027705645063e+00 -7.8715620952516669e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
21 1.5193592132463731e+00 3.2144198763444232e+00 -6.7582252673322509e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
24 -1.0905447268336348e+00 6.8024490705444629e+00 -3.6841665762708757e+00
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
27 -1.5292288824966405e+00 7.3670370809055621e+00 -2.7248017347638225e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
run_vdwl: 102.179240398644
run_coul: 221.720424546992
run_stress: ! |2-
3.9536843184623058e+02 4.7478735082143146e+02 2.6697778872541829e+02 -3.2473557133602441e+02 -9.3384532451696145e+01 1.1447113381864791e+02
run_forces: ! |2
1 3.2379540774112940e+01 8.3517527414743427e+01 3.0446322576408370e+01
2 -2.6293126959640789e-01 -1.8753551336903787e+00 -6.6074949251544501e-01
3 -2.3593857243623478e+02 9.7836073928631833e+01 8.4490011242546615e+01
4 -3.7637774235278060e-01 1.4515275288094828e-01 -2.8559910145119410e-01
5 -6.8204117190800306e-01 6.2446578533889874e-01 2.7378988248683184e-01
6 1.0933365729165328e+02 -9.6549045037005087e+01 -1.2841653298209610e+02
7 4.9593737826049953e+00 -1.0982207225663634e+01 -4.0074345311087718e+01
8 -1.6165014052241138e+00 3.2404345058645852e+01 1.0398184289445261e+02
9 1.3998347047175768e+00 -6.8051250780067472e+00 5.7998397476985875e-01
10 3.9959095982478154e+01 -6.7059878898971292e+01 -8.8447803032655671e+01
11 -1.0802301059782982e+00 1.1219888940584297e+00 -8.4425239997392743e-01
12 2.0545804720403741e+01 1.6756506821178750e+01 -1.0147383979092723e+01
13 -4.0343321874813348e-02 1.7788265176798995e-01 -2.9853594465807470e-01
14 -1.3513516710629263e+00 4.4595934938156750e-01 -2.6265884551665269e-01
15 3.1593487998441483e-01 -2.5515183537208080e-01 -1.0797891014048080e+00
16 5.1256244569865025e+01 -6.6172009677024647e+01 1.2070939136664387e+01
17 -1.7692907416727870e+01 1.6463320315378233e+01 3.6795640394681179e+01
18 -1.6194696510616974e-01 4.5570017780853052e+00 -7.3322970257924407e+00
19 2.3514102714689615e+00 -7.5578860560606387e-01 5.6642936508687214e+00
20 -2.8597552719569386e+00 -3.9142546520933768e+00 3.6472607860602464e+00
21 1.4156882123083809e+00 3.1994560956847562e+00 -6.4435678999424217e+00
22 4.7559025720967556e+00 1.1887804903972874e+00 5.7934257053883416e+00
23 -6.5791547151845498e+00 -3.9974753494116477e+00 1.1725336611476698e+00
24 -1.2476216693532436e+00 7.0412609028878910e+00 -3.7704984044487455e+00
25 5.3901883576076450e+00 -3.4508321180203627e-01 4.2395901334590524e+00
26 -4.6303654307411399e+00 -6.8134281037859301e+00 -1.0346808880595877e+00
27 -1.8378768075421317e+00 7.4880775093473533e+00 -2.6847264242122688e+00
28 6.6966633089203391e+00 -2.2313684816363604e+00 4.2842114180410844e+00
29 -4.4013620273780845e+00 -5.2116284583392112e+00 -1.6564246240672249e+00
...

115
unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml Normal file
View File

@ -0,0 +1,115 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:05:54 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/sdk/coul/long
kspace ewald
pre_commands: ! |
variable write_data_pair index ij
post_commands: ! |
pair_modify table 16
kspace_style msm 1.0e-4
kspace_modify compute no
kspace_modify cutoff/adjust no
kspace_modify pressure/scalar no # required for USER-OMP with msm
input_file: in.fourmol
pair_style: lj/sdk/coul/msm 12.0
pair_coeff: ! |
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
3 3 lj12_6 0.02 3.2
3 4 lj12_6 0.0173205 3.1496
3 5 lj12_6 0.0173205 3.1496
4 4 lj9_6 0.015 3.1
4 5 lj9_6 0.015 3.1
5 5 lj9_6 0.015 3.1
extract: ! |
cut_coul 0
epsilon 2
sigma 2
lj_type 2
lj1 2
lj2 2
lj3 2
lj4 2
rminsq 2
emin 2
natoms: 29
init_vdwl: 96.7010777193035
init_coul: 114.131383580102
init_stress: ! |2-
2.1426829544057128e+02 1.9935971136506137e+02 4.3556533091279061e+02 -7.4617042670646882e+01 1.2498073409815488e+01 6.6416969682910434e+01
init_forces: ! |2
1 3.8063540038860815e+00 3.6504334556230098e+01 3.6401036653794819e+01
2 1.4992151245291565e+01 9.2377701764587314e+00 -1.9271618350986557e+01
3 -1.8467677444306791e+01 -4.5942266229595141e+01 -1.6545420874054852e+01
4 -7.6975005709256816e-01 2.6211762302308950e-01 -9.1555678538711993e-01
5 -6.6462340336505532e-01 3.4183289400279693e-01 1.0634710493565265e+00
6 -7.9071623790678899e+01 8.8001381958858630e+01 9.4186714231107260e+01
7 -2.5739703617720280e+00 -2.5636845737214525e+01 -1.6738718973925620e+02
8 1.5351191151846669e+01 -6.1847662111865054e+00 6.1897996076445629e+01
9 9.3500622122834400e+00 2.5923080621048316e+00 3.4665809438371554e+01
10 5.2836346805999348e+01 -6.4993623768568071e+01 -2.0864140654218623e+01
11 -1.1941982406185945e+00 5.6806846401317801e-01 -1.6059705754150249e+00
12 8.6462977561398766e+00 2.5575488133658530e+00 -1.4254724713359790e+00
13 6.7597708342886142e-01 -2.5072508106023988e-01 -2.0896855337022507e-01
14 -1.5434867277483466e+00 5.4765696604674541e-01 -1.0190709158699214e+00
15 2.2457155104637833e-01 7.6231382062150277e-01 -7.4802783492469904e-01
16 4.5137436898325845e+01 -3.4326825112634985e+01 -1.0960850806297756e+02
17 -4.5603216943836216e+01 3.5547301969456093e+01 1.0945044673096160e+02
18 7.8962867031022954e-01 6.1010209082701365e+00 -8.9949289768152934e+00
19 1.8465216648238358e+00 -1.3981992396425149e+00 6.2356861718737768e+00
20 -3.1301465769913177e+00 -4.5668945072673912e+00 4.7513171877290912e+00
21 -5.4923412999627610e+00 -3.4240832616840540e+00 1.3905788016613014e+01
22 -9.6175558072073954e+00 -3.5754449960876262e+00 -1.1359707487149203e+01
23 1.4601433075235096e+01 7.5510862657383138e+00 -1.9622586855343780e+00
24 2.1174251144433560e+00 -1.1529396499686596e+01 6.2428051021405864e+00
25 -1.2368746082613741e+01 -1.0508894937953444e+00 -9.4260176597300021e+00
26 9.6324510178657121e+00 1.2393700305539674e+01 2.5399815609697223e+00
27 2.9037102814588285e+00 -1.2180624835780948e+01 5.0275816273007337e+00
28 -1.4250304832815443e+01 3.0300321386140592e+00 -8.8153806609288345e+00
29 1.1836083036624068e+01 9.0621100518602020e+00 3.7896044412902152e+00
run_vdwl: 74.7342521124953
run_coul: 114.477093451889
run_stress: ! |2-
1.8073976304151648e+02 1.6546464431202676e+02 2.9434760578205413e+02 -5.9041359865100034e+01 1.5901862039479150e+01 5.0299664956031876e+01
run_forces: ! |2
1 5.0720673386300685e+00 3.1372737640509989e+01 2.9095987810352344e+01
2 1.1307952415771164e+01 6.3291707652771878e+00 -1.4733646596577190e+01
3 -1.7059001227023501e+01 -3.6956250979301672e+01 -1.3230585592914581e+01
4 -7.6865277133023691e-01 2.7308980119907567e-01 -9.2233193415774428e-01
5 -6.5570289876695731e-01 3.6800613176525593e-01 1.0577533761918376e+00
6 -6.0114236760779129e+01 6.2566916086590808e+01 4.1457851153494595e+01
7 -1.5445644682017661e+00 -1.5411481764084417e+01 -9.7111604752474165e+01
8 6.9542709638649072e+00 -4.0059060120689480e-02 4.8165519281907571e+01
9 8.0381201831761704e+00 4.7371613333586310e-01 2.8332304868623229e+01
10 4.3755234593318242e+01 -5.4675082985544329e+01 -1.9293462529707895e+01
11 -1.2242383799455581e+00 6.2498818361923714e-01 -1.5972308246825191e+00
12 8.4518567321118638e+00 2.5475977398264344e+00 -1.4071497824803458e+00
13 6.3969617700223647e-01 -2.1778270741514713e-01 -2.3005840637595679e-01
14 -1.5673412610561024e+00 5.4153161593712684e-01 -9.2853461250465397e-01
15 2.0342679190436708e-01 7.3131233966783793e-01 -7.6174832898700773e-01
16 3.0105343210851437e+01 -2.4546470086741568e+01 -6.8808712420063088e+01
17 -3.0400991200475612e+01 2.5590470801017116e+01 6.8885048107547732e+01
18 2.9029803288998091e-01 5.7405233903947002e+00 -8.5019336119143194e+00
19 2.2584765619309159e+00 -1.1454608830507993e+00 6.3424579647253072e+00
20 -3.0863427527774303e+00 -4.4738061119916726e+00 4.2219710843087261e+00
21 -4.9892659452493335e+00 -2.4483410137505488e+00 1.1705159097816299e+01
22 -8.5093402713626460e+00 -3.3143034580955666e+00 -9.5860798789826429e+00
23 1.2967980174140818e+01 6.3255093357461938e+00 -1.5004336929053061e+00
24 3.5060356644410446e+00 -1.1529287766502682e+01 7.1572025894365243e+00
25 -1.3660083035582883e+01 -1.0151676247673949e+00 -1.0565992640651116e+01
26 9.5211323632394791e+00 1.2381558293734670e+01 2.7625770178818838e+00
27 2.4457436082871862e+00 -9.9002670260458654e+00 3.9197599195423201e+00
28 -1.2367913977887723e+01 2.2433754166930502e+00 -7.4760013078640846e+00
29 1.0430040138879031e+01 7.5632577920978168e+00 3.5519146414142320e+00
...

99
unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml Normal file
View File

@ -0,0 +1,99 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long long 8.0
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: 749.373800357348
init_coul: 225.821815126925
init_stress: ! |2-
2.1566620275856822e+03 2.1561339778667862e+03 4.6267173805218372e+03 -7.5508635107482382e+02 1.8219496068776014e+01 6.7619472637775823e+02
init_forces: ! |2
1 -2.0622981662071613e+01 2.6956534606014867e+02 3.3304204939219869e+02
2 1.5804318306597202e+02 1.2736090918199255e+02 -1.8761883354200975e+02
3 -1.3527896609256092e+02 -3.8712541326981932e+02 -1.4567430734293413e+02
4 -7.9525168534384170e+00 2.1530554219646421e+00 -5.8369678166690724e+00
5 -3.0584211532224148e+00 -3.3883622377471094e+00 1.2083104791023796e+01
6 -8.3040950102297984e+02 9.6005842181326307e+02 1.1483426895221698e+03
7 5.8117169950282843e+01 -3.3519934248182761e+02 -1.7141478300599165e+03
8 1.4294492974603324e+02 -1.0474128440577337e+02 4.0227522780613583e+02
9 8.0782715620397013e+01 7.9461644907824052e+01 3.5173834826917744e+02
10 5.3094736342439148e+02 -6.1005894716644502e+02 -1.8379453986431167e+02
11 -3.2540351180137450e+00 -4.8803826061744875e+00 -1.0223101182720621e+01
12 2.0391758280214137e+01 1.0150613757002871e+01 -6.4978795717582267e+00
13 8.0251517291330980e+00 -3.2176927286056829e+00 -3.2683214404384525e-01
14 -4.4396726972086293e+00 1.0430006503374387e+00 -8.8469673759032563e+00
15 1.4998058560353381e-01 8.2845479681027587e+00 2.0021370655775867e+00
16 4.6253004977476735e+02 -3.3139197130038559e+02 -1.1873816442572254e+03
17 -4.5576220537853823e+02 3.2170885360746814e+02 1.1992075701093884e+03
18 3.5638637071491824e-01 4.7708007691014034e+00 -7.8562964234383275e+00
19 1.9902577542102526e+00 -7.2127770799709612e-01 5.5221988759642180e+00
20 -2.9135477887388945e+00 -3.9876270213785152e+00 4.1253800364083837e+00
21 -6.9663077725725273e+01 -7.7247842899292053e+01 2.1698923836759030e+02
22 -1.0627534004503912e+02 -2.6762806432144497e+01 -1.6366217211365458e+02
23 1.7552279743783276e+02 1.0442576746936786e+02 -5.2822891559263937e+01
24 3.5025338224005949e+01 -2.0265091632393896e+02 1.0716856781058712e+02
25 -1.4546282924824979e+02 2.0973208750642989e+01 -1.2144531001165997e+02
26 1.0987377306151753e+02 1.8142227934421010e+02 1.3660221691825502e+01
27 4.9787264831993880e+01 -2.1702378492854734e+02 8.7171908557137229e+01
28 -1.7608392920068218e+02 7.3301696261216364e+01 -1.1852448703330357e+02
29 1.2668890412939926e+02 1.4371750554743343e+02 3.1331418003628617e+01
run_vdwl: 147.102426694524
run_coul: 231.547234871665
run_stress: ! |2-
6.0919946201421988e+02 6.3107486633797907e+02 4.5857020422771228e+02 -3.1004410289258726e+02 -2.9997162347755431e+01 1.3052869362890030e+02
run_forces: ! |2
1 1.5314341205678486e+01 7.9288642490784369e+01 6.1575316271714996e+01
2 1.9396919695303119e+01 1.2345122420340662e+01 -2.5332949177150759e+01
3 -2.4626133682135156e+02 1.0354031953861355e+02 8.5144438448546651e+01
4 -8.8802510400027757e+00 3.3242343941129051e+00 -6.4498821695174051e+00
5 -2.3923102678705463e+00 -1.8640351082303857e+00 1.0409864216935313e+01
6 1.1513973578816243e+02 -9.9341683946117257e+01 -1.4128602776413862e+02
7 4.4093102526473835e+00 -1.0659981388734394e+01 -4.1678753369598915e+01
8 -1.9868178149055055e+01 2.2747136541665622e+01 5.6457133898202095e+01
9 1.3497169875038249e+01 6.1641440267915044e+00 5.3035466619223691e+01
10 6.4065571996948023e+01 -7.5533401579373077e+01 -7.5547052764835286e+01
11 -7.3191434942599534e+00 -6.8856558572360669e+00 -1.7097167936812113e+01
12 1.7335578038078207e+01 1.1587192649732790e+01 -6.6964876090846452e+00
13 7.3170467155828272e+00 -2.7360333230130927e+00 -4.0456573322628303e-01
14 -4.2028744833248162e+00 8.3860844630055698e-01 -7.1471584120941243e+00
15 -2.3354898897002949e-01 7.7706845408805894e+00 2.0010266047280063e+00
16 5.2780269298568335e+01 -6.8530907103753592e+01 1.3740476761760695e+01
17 -1.8298627906569415e+01 1.7602799822808429e+01 3.7174317049593419e+01
18 -6.3511706684870328e-01 4.8016019623842849e+00 -6.5708473263134044e+00
19 2.4125453719401606e+00 -8.7915573566205618e-01 5.4231247570072538e+00
20 -2.7248412430551321e+00 -3.8904055215701314e+00 3.4618835711051537e+00
21 -9.8169830034493941e+00 -9.2669725639388130e+00 3.5600822975931536e+01
22 -1.7981884126072515e+01 -5.1466604416467439e+00 -2.7099256235688927e+01
23 2.7159949532535283e+01 1.5032360511224208e+01 -7.6945205389021263e+00
24 1.1640105316120435e+01 -3.2220309671551597e+01 2.1233691209615991e+01
25 -2.9814417745628266e+01 3.4702385031723315e+00 -2.4986236145968000e+01
26 1.7326774130667435e+01 2.8422945634017008e+01 2.8030693229220005e+00
27 2.2636828242526583e+00 -3.4114834877109693e+01 1.0082389585491104e+01
28 -2.4164812532041658e+01 9.4962047236856133e+00 -1.5922767590329363e+01
29 2.2535326826976828e+01 2.4637800911422538e+01 5.7706514808820266e+00
...

98
unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:52:08 202
epsilon: 2.0e-08
prerequisites: ! |
atom full
pair lj/long/coul/long
kspace ewald/disp
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/coul/long long off 8.0
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: 749.373800357348
init_coul: 0
init_stress: ! |2-
2.1794381359454856e+03 2.1989774838936992e+03 4.6654633745006640e+03 -7.5958387065313900e+02 2.4743497109181568e+01 6.6651487416349380e+02
init_forces: ! |2
1 -2.3337909172660552e+01 2.6995277662274208e+02 3.3273060820212879e+02
2 1.5828552646761383e+02 1.3025029081691127e+02 -1.8629690390745836e+02
3 -1.3529265982472091e+02 -3.8704154999260845e+02 -1.4568935595816552e+02
4 -7.8713263628215326e+00 2.1351114169968111e+00 -5.5955506894836944e+00
5 -2.5178642547974577e+00 -4.0521323870840984e+00 1.2152790994956625e+01
6 -8.3190876843522824e+02 9.6394179488355849e+02 1.1509090561880168e+03
7 5.8200400849736639e+01 -3.3609077743260366e+02 -1.7179683536540094e+03
8 1.4451356510339352e+02 -1.0927655956042940e+02 3.9990676701677819e+02
9 7.9156996102213654e+01 8.5272965315447763e+01 3.5032186769183011e+02
10 5.3119024483193323e+02 -6.1041222352448358e+02 -1.8355919333588054e+02
11 -2.3530009304059547e+00 -5.9079071850446443e+00 -9.6591978422560238e+00
12 1.7530918125109398e+01 1.0633000938016744e+01 -7.9269535422944761e+00
13 8.0988483271033278e+00 -3.2097981061314753e+00 -1.4901913807529749e-01
14 -3.3851602831240966e+00 6.8638333858747647e-01 -8.7509181993346044e+00
15 -2.0434208971164095e-01 8.4847039590770699e+00 3.0130859507311012e+00
16 4.6326550703935260e+02 -3.3088039085831980e+02 -1.1893016218763403e+03
17 -4.5334086294427368e+02 3.1553926300047175e+02 1.2058474547589124e+03
18 -1.6701423721309835e-02 -2.9053822459326438e-02 2.6868865557970214e-02
19 3.5105628777967865e-04 -1.3932325746168392e-04 1.5776174113597001e-03
20 -9.3782293717701074e-04 -9.3783160253772791e-04 2.6790958260332982e-04
21 -7.1564098969661572e+01 -8.1617942516126149e+01 2.2589378768131240e+02
22 -1.0808839336637172e+02 -2.6193853729736823e+01 -1.6957921711072794e+02
23 1.7964472491215233e+02 1.0782100927634026e+02 -5.6305867147269545e+01
24 3.6592799317317727e+01 -2.1181348907153307e+02 1.1218691549562080e+02
25 -1.4851493867544147e+02 2.3907240723379402e+01 -1.2485627739321988e+02
26 1.1191141861204690e+02 1.8789793252950693e+02 1.2650230084931401e+01
27 5.1808319664078056e+01 -2.2705686796453989e+02 9.0850639433523526e+01
28 -1.8041324502061397e+02 7.7534032022992875e+01 -1.2206961052934710e+02
29 1.2861058916815250e+02 1.4952711846193120e+02 3.1216122432569136e+01
run_vdwl: 146.274335893558
run_coul: 0
run_stress: ! |2-
6.2612940829357342e+02 6.7194041520958228e+02 4.8491203145001367e+02 -3.1996539092594355e+02 -2.8461924774289425e+01 1.2291631209662745e+02
run_forces: ! |2
1 1.2959444179898764e+01 8.0898657729742709e+01 6.0325084589735106e+01
2 1.8550175207515242e+01 1.4016344273823519e+01 -2.2757540148832035e+01
3 -2.4823858541661636e+02 1.0508823550185259e+02 8.6171981341141617e+01
4 -8.6009635351279385e+00 3.1744963674267583e+00 -6.2093700583047982e+00
5 -1.7310166723102316e+00 -2.5575649261036912e+00 1.0273556182687628e+01
6 1.1683023663322314e+02 -9.8725175915846080e+01 -1.4208699510986790e+02
7 3.8012667991063935e+00 -1.0705658885469246e+01 -4.2405641297857031e+01
8 -1.9936207146662344e+01 1.9884969005876030e+01 5.5348739365179455e+01
9 1.1205857995419088e+01 1.3198889371141741e+01 4.9879908122698716e+01
10 6.4813932923855788e+01 -7.6376996345479810e+01 -7.5660201199421323e+01
11 -6.2988735275266627e+00 -8.0953930874938713e+00 -1.6391554676297908e+01
12 1.4372880877777362e+01 1.2193137364133001e+01 -8.2541733662791366e+00
13 7.3379802047718004e+00 -2.7955143737428960e+00 -1.0304519329579827e-01
14 -2.7951413224074608e+00 4.3890905624726723e-01 -7.1102884778086555e+00
15 -3.9760226239019958e-01 8.1106630324186835e+00 3.0710276620073889e+00
16 5.2789368843161938e+01 -6.7736228415187810e+01 1.5089237193010232e+01
17 -1.4630960101062319e+01 1.0010612924423388e+01 4.0805291240926856e+01
18 -1.5924443076776620e-02 -2.7304351832779711e-02 2.5570260683432443e-02
19 2.8731963107011155e-04 -1.4554852722407848e-04 1.5107946171005703e-03
20 -8.2455684558128603e-04 -8.3306876171628387e-04 2.6070403075870245e-04
21 -9.9339560551715245e+00 -1.2020250112071123e+01 3.8869124159774046e+01
22 -1.8317783646559480e+01 -4.4400391077928063e+00 -2.9440731934378256e+01
23 2.8242619540405755e+01 1.6470760764059182e+01 -9.4180585767627232e+00
24 1.2414476508828987e+01 -3.6421089095920166e+01 2.3798463812991059e+01
25 -3.0031215500694653e+01 5.3797110538054911e+00 -2.5778173574937060e+01
26 1.7604893833914652e+01 3.1032456854162618e+01 1.9587231049669485e+00
27 3.4705701804687381e+00 -3.8997340262741318e+01 1.1704660044295883e+01
28 -2.5472565911678490e+01 1.1754653690860275e+01 -1.7174771794465844e+01
29 2.2007629050151305e+01 2.7247036506997258e+01 5.4674068297622522e+00
...

131
unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:19 202
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
@ -10,6 +10,7 @@ pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
pair_modify table/disp 16
kspace_style ewald/disp 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
@ -27,72 +28,72 @@ extract: ! |
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.373775521848
init_vdwl: 749.373800357348
init_coul: 225.821848735651
init_stress: ! |2-
2.1566619971777413e+03 2.1561339403554666e+03 4.6267173339267038e+03 -7.5508634750896965e+02 1.8219503143980933e+01 6.7619476298066934e+02
2.1566620469893351e+03 2.1561339813185318e+03 4.6267173923329747e+03 -7.5508634691578300e+02 1.8219503726437118e+01 6.7619473035693068e+02
init_forces: ! |2
1 -2.0622983050283263e+01 2.6956534532026660e+02 3.3304204789258222e+02
2 1.5804318236525782e+02 1.2736090831253274e+02 -1.8761883190634558e+02
3 -1.3527896421124342e+02 -3.8712541504537563e+02 -1.4567430847877733e+02
4 -7.9525168048307062e+00 2.1530558910616153e+00 -5.8369676346310433e+00
5 -3.0584207850172209e+00 -3.3883611651162857e+00 1.2083104846337029e+01
6 -8.3040950170101348e+02 9.6005842292884233e+02 1.1483426887159101e+03
7 5.8117175687954337e+01 -3.3519934557062885e+02 -1.7141478181450425e+03
8 1.4294493115607600e+02 -1.0474128229188183e+02 4.0227521351864101e+02
9 8.0782717537312465e+01 7.9461643941257961e+01 3.5173834992581641e+02
10 5.3094739052295813e+02 -6.1005894283134398e+02 -1.8379453639173889e+02
11 -3.2540353416884504e+00 -4.8803812583757731e+00 -1.0223100574306732e+01
12 2.0391732339908895e+01 1.0150596136392895e+01 -6.4978645047041876e+00
13 8.0251516902483022e+00 -3.2176928539144192e+00 -3.2683193496839047e-01
14 -4.4396728398821734e+00 1.0430003764525568e+00 -8.8469671673600931e+00
15 1.4998012722969783e-01 8.2845474327265212e+00 2.0021377005588481e+00
16 4.6253004097986656e+02 -3.3139195729360387e+02 -1.1873816589058192e+03
17 -4.5576220608837838e+02 3.2170885522567096e+02 1.1992075671588939e+03
18 3.5638692666172422e-01 4.7708004662635961e+00 -7.8562973913826930e+00
19 1.9902557918686501e+00 -7.2127903766292345e-01 5.5221986305507542e+00
20 -2.9135459365280232e+00 -3.9876257468979133e+00 4.1253810225248220e+00
21 -6.9663078206757802e+01 -7.7247842236131575e+01 2.1698923904789154e+02
22 -1.0627534327922656e+02 -2.6762808345698627e+01 -1.6366217395385436e+02
23 1.7552280114681895e+02 1.0442576888889987e+02 -5.2822890438435344e+01
24 3.5025338279002199e+01 -2.0265091608486298e+02 1.0716856701427869e+02
25 -1.4546283072641876e+02 2.0973207656415436e+01 -1.2144531070379874e+02
26 1.0987377485074465e+02 1.8142228050345557e+02 1.3660223055835980e+01
27 4.9787264718793395e+01 -2.1702378474562562e+02 8.7171908352443239e+01
28 -1.7608393218721972e+02 7.3301695273891653e+01 -1.1852448845086707e+02
29 1.2668890703778598e+02 1.4371750615298978e+02 3.1331419699767945e+01
run_vdwl: 147.102364008907
run_coul: 231.547240603322
1 -2.0622983282961155e+01 2.6956534580029830e+02 3.3304204802960948e+02
2 1.5804318240413494e+02 1.2736090839234397e+02 -1.8761883191590323e+02
3 -1.3527896597872223e+02 -3.8712541339769712e+02 -1.4567430747473031e+02
4 -7.9525168146660441e+00 2.1530558963966380e+00 -5.8369676370233030e+00
5 -3.0584209055707383e+00 -3.3883612110150296e+00 1.2083104977092896e+01
6 -8.3040950136000276e+02 9.6005842227652988e+02 1.1483426878761661e+03
7 5.8117169450710406e+01 -3.3519934237603945e+02 -1.7141478315660804e+03
8 1.4294492918820637e+02 -1.0474128492342160e+02 4.0227522971952038e+02
9 8.0782717492831196e+01 7.9461644068013641e+01 3.5173835015620546e+02
10 5.3094736355394900e+02 -6.1005894670748739e+02 -1.8379454042004096e+02
11 -3.2540351699304226e+00 -4.8803818836117570e+00 -1.0223101113693632e+01
12 2.0391758449230110e+01 1.0150613676434016e+01 -6.4978803294763292e+00
13 8.0251518113258573e+00 -3.2176928330435310e+00 -3.2683197908682099e-01
14 -4.4396727813244050e+00 1.0430004383341591e+00 -8.8469673028843019e+00
15 1.4998046824562422e-01 8.2845476733436705e+00 2.0021375954684069e+00
16 4.6253005044510280e+02 -3.3139197188969183e+02 -1.1873816442310826e+03
17 -4.5576220557855908e+02 3.2170885409862240e+02 1.1992075698310732e+03
18 3.5638704479518829e-01 4.7708006412867885e+00 -7.8562975727552891e+00
19 1.9902557846149604e+00 -7.2127904297818812e-01 5.5221986246057204e+00
20 -2.9135459277550035e+00 -3.9876257393340855e+00 4.1253810240312614e+00
21 -6.9663078179814590e+01 -7.7247842265381763e+01 2.1698923902053193e+02
22 -1.0627534328039305e+02 -2.6762808346658645e+01 -1.6366217395482369e+02
23 1.7552280114847611e+02 1.0442576888932095e+02 -5.2822890438088827e+01
24 3.5025338340240566e+01 -2.0265091606082774e+02 1.0716856710763977e+02
25 -1.4546283072928165e+02 2.0973207655444337e+01 -1.2144531070021064e+02
26 1.0987377485846795e+02 1.8142228050810775e+02 1.3660223060813415e+01
27 4.9787264699025812e+01 -2.1702378476330091e+02 8.7171908363476405e+01
28 -1.7608393218830406e+02 7.3301695273279591e+01 -1.1852448845096609e+02
29 1.2668890703792840e+02 1.4371750615273265e+02 3.1331419700612329e+01
run_vdwl: 147.102426252189
run_coul: 231.547240508456
run_stress: ! |2-
6.0919935250491551e+02 6.3107470765705614e+02 4.5857011705905336e+02 -3.1004402377451629e+02 -2.9997154278408505e+01 1.3052868202596429e+02
6.0919947319091500e+02 6.3107485884082109e+02 4.5857019809383860e+02 -3.1004409243413562e+02 -2.9997158953251258e+01 1.3052869846250803e+02
run_forces: ! |2
1 1.5314330456082375e+01 7.9288612018111891e+01 6.1575302851027473e+01
2 1.9396918496621819e+01 1.2345121475473629e+01 -2.5332946995506887e+01
3 -2.4626133602019385e+02 1.0354035819524533e+02 8.5144455301573700e+01
4 -8.8802504594522595e+00 3.3242350511107621e+00 -6.4498813962602277e+00
5 -2.3923099687291249e+00 -1.8640339713465230e+00 1.0409864464366862e+01
6 1.1513979588742382e+02 -9.9341738204392712e+01 -1.4128601885199984e+02
7 4.4093108872000943e+00 -1.0659979486113585e+01 -4.1678740081576677e+01
8 -1.9868174215644906e+01 2.2747119708705185e+01 5.6457083257617292e+01
9 1.3497170998650029e+01 6.1641420592811746e+00 5.3035466506751398e+01
10 6.4065527994741615e+01 -7.5533327018403170e+01 -7.5547040082015059e+01
11 -7.3191435057005689e+00 -6.8856547025426540e+00 -1.7097167055797030e+01
12 1.7335566137434544e+01 1.1587180022734630e+01 -6.6964801282487851e+00
13 7.3170463446330158e+00 -2.7360332431253380e+00 -4.0456559200963493e-01
14 -4.2028745546918724e+00 8.3860817870069837e-01 -7.1471580074965013e+00
15 -2.3354961647907332e-01 7.7706838073650077e+00 2.0010271260944892e+00
16 5.2780261844222451e+01 -6.8530902806078814e+01 1.3740502790968277e+01
17 -1.8298619359534733e+01 1.7602795979823796e+01 3.7174291165212864e+01
18 -6.3511633841592818e-01 4.8016018951715571e+00 -6.5708485328908521e+00
19 2.4125436021018882e+00 -8.7915717496651880e-01 5.4231245848210579e+00
20 -2.7248396478511525e+00 -3.8904046151637077e+00 3.4618845539001772e+00
21 -9.8169833938045379e+00 -9.2669714376458963e+00 3.5600822909468476e+01
22 -1.7981885549494010e+01 -5.1466617324636976e+00 -2.7099256944231378e+01
23 2.7159951409317031e+01 1.5032360893520082e+01 -7.6945199175791847e+00
24 1.1640105282264134e+01 -3.2220308641371709e+01 2.1233690113732802e+01
25 -2.9814418732341025e+01 3.4702372594087434e+00 -2.4986236433790651e+01
26 1.7326775614611016e+01 2.8422946226313826e+01 2.8030707467207598e+00
27 2.2636822475247982e+00 -3.4114834383077067e+01 1.0082389229026969e+01
28 -2.4164813811789394e+01 9.4962039160805443e+00 -1.5922768136625390e+01
29 2.2535327971293803e+01 2.4637800729644507e+01 5.7706525547454497e+00
1 1.5314339795060784e+01 7.9288641930908128e+01 6.1575315626625084e+01
2 1.9396919081319222e+01 1.2345121810564475e+01 -2.5332947835208468e+01
3 -2.4626133652413094e+02 1.0354031882871385e+02 8.5144438140135122e+01
4 -8.8802513813183328e+00 3.3242349706201999e+00 -6.4498821105100426e+00
5 -2.3923100708478890e+00 -1.8640342413197746e+00 1.0409864667075016e+01
6 1.1513974050725666e+02 -9.9341687390456983e+01 -1.4128603080915775e+02
7 4.4093096541452406e+00 -1.0659980189336562e+01 -4.1678749715799299e+01
8 -1.9868182770560075e+01 2.2747138895158351e+01 5.6457133354183995e+01
9 1.3497171256693235e+01 6.1641422842189559e+00 5.3035467396262327e+01
10 6.4065571824833668e+01 -7.5533400846362341e+01 -7.5547052498106879e+01
11 -7.3191436494832258e+00 -6.8856552890805203e+00 -1.7097168099011714e+01
12 1.7335578971692541e+01 1.1587192170630598e+01 -6.6964886678137896e+00
13 7.3170468008917791e+00 -2.7360333933701577e+00 -4.0456561032518107e-01
14 -4.2028745485810726e+00 8.3860826594211069e-01 -7.1471583459905927e+00
15 -2.3354931800432668e-01 7.7706842779976029e+00 2.0010271442033600e+00
16 5.2780267916599563e+01 -6.8530905717040810e+01 1.3740481378769744e+01
17 -1.8298626339154829e+01 1.7602800600136661e+01 3.7174311321441081e+01
18 -6.3511626475557825e-01 4.8016020177453607e+00 -6.5708486375920021e+00
19 2.4125435975258989e+00 -8.7915717913018132e-01 5.4231245776300163e+00
20 -2.7248396412540692e+00 -3.8904046105623187e+00 3.4618845567120786e+00
21 -9.8169833619373925e+00 -9.2669714765580018e+00 3.5600822876657119e+01
22 -1.7981885551113407e+01 -5.1466617338674601e+00 -2.7099256947813377e+01
23 2.7159951413085466e+01 1.5032360896188315e+01 -7.6945199178482415e+00
24 1.1640105339912965e+01 -3.2220308619296183e+01 2.1233690207804660e+01
25 -2.9814418744116274e+01 3.4702372618794599e+00 -2.4986236455127472e+01
26 1.7326775614638048e+01 2.8422946228984497e+01 2.8030707439800522e+00
27 2.2636822313312095e+00 -3.4114834398602163e+01 1.0082389239437273e+01
28 -2.4164813812212220e+01 9.4962039155387128e+00 -1.5922768136149232e+01
29 2.2535327972483309e+01 2.4637800729756204e+01 5.7706525555370849e+00
...

107
unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml Normal file
View File

@ -0,0 +1,107 @@
---
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:39 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
pair lj/long/tip4p/long
kspace pppm/disp/tip4p
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
pair_modify table/disp 16
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
kspace_modify force/disp/kspace 0.005
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/long/tip4p/long long long 5 2 5 1 0.15 10.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.0 1.0
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
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670383080969
init_coul: 220.904555359383
init_stress: ! |2-
1.4179908000957589e+03 1.6981521471393723e+03 3.8247898363754530e+03 -1.0685165974021609e+03 -2.2301723465511702e+02 7.0678972138306494e+02
init_forces: ! |2
1 1.3731384428584784e+02 3.9920027854736486e+02 1.4671535403577957e+02
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 -1.4543663399005115e+02 -3.8854700048619600e+02 -1.3922266460600832e+02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
6 -8.3044669701467512e+02 9.6003930447861069e+02 1.1483694855049757e+03
7 5.8135895764350323e+01 -3.3519692237740617e+02 -1.7141558378238021e+03
8 2.2222305973684053e+02 -1.9487727486956750e+01 7.5254098654650420e+02
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
10 5.2854808757954368e+02 -6.1591056040002775e+02 -1.9340282229754692e+02
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.4920347003511218e+01 1.6044703332627922e+01 -1.2382381082897957e+01
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
16 4.6235900379075730e+02 -3.3129451959213355e+02 -1.1872104846470106e+03
17 -4.5562419584483507e+02 3.2174933377787943e+02 1.1991777288927524e+03
18 3.5327038161585173e-01 4.7616027700363945e+00 -7.8715620946940819e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
21 1.5193592131513642e+00 3.2144198764347460e+00 -6.7582252672252565e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
24 -1.0905447270727315e+00 6.8024490704250491e+00 -3.6841665766474767e+00
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
27 -1.5292288824197682e+00 7.3670370809736765e+00 -2.7248017348072757e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
run_vdwl: 102.17924022107
run_coul: 221.720424547052
run_stress: ! |2-
3.9536843152958863e+02 4.7478735052880882e+02 2.6697778836010133e+02 -3.2473557116721821e+02 -9.3384532444390231e+01 1.1447113380823491e+02
run_forces: ! |2
1 3.2379540762392146e+01 8.3517527376500595e+01 3.0446322562899013e+01
2 -2.6293126954969470e-01 -1.8753551337504288e+00 -6.6074949266768956e-01
3 -2.3593857244579175e+02 9.7836073990929123e+01 8.4490011269483034e+01
4 -3.7637774233534965e-01 1.4515275289051174e-01 -2.8559910144033024e-01
5 -6.8204117190585078e-01 6.2446578537000408e-01 2.7378988247551717e-01
6 1.0933365749740351e+02 -9.6549045229238345e+01 -1.2841653297832025e+02
7 4.9593737763184675e+00 -1.0982207204081561e+01 -4.0074345224736312e+01
8 -1.6165015030147969e+00 3.2404345132568395e+01 1.0398184275222998e+02
9 1.3998347047690538e+00 -6.8051250778537886e+00 5.7998397496119269e-01
10 3.9959095943331178e+01 -6.7059878784865489e+01 -8.8447803029101166e+01
11 -1.0802301059891917e+00 1.1219888941003999e+00 -8.4425239996511192e-01
12 2.0545804674151686e+01 1.6756506789728121e+01 -1.0147383950574667e+01
13 -4.0343321860028536e-02 1.7788265175415657e-01 -2.9853594465493405e-01
14 -1.3513516711060465e+00 4.4595934938291676e-01 -2.6265884549659041e-01
15 3.1593487994627950e-01 -2.5515183536659702e-01 -1.0797891014057148e+00
16 5.1256244542267822e+01 -6.6172009664417871e+01 1.2070939236446156e+01
17 -1.7692907383703862e+01 1.6463320293114926e+01 3.6795640301371016e+01
18 -1.6194696530598809e-01 4.5570017775494565e+00 -7.3322970254852580e+00
19 2.3514102714651339e+00 -7.5578860560185779e-01 5.6642936508844102e+00
20 -2.8597552719562440e+00 -3.9142546520874975e+00 3.6472607860552211e+00
21 1.4156882122230650e+00 3.1994560957760751e+00 -6.4435678998356867e+00
22 4.7559025720950281e+00 1.1887804903968897e+00 5.7934257053926705e+00
23 -6.5791547151855934e+00 -3.9974753494160717e+00 1.1725336611501176e+00
24 -1.2476216696331957e+00 7.0412609027869220e+00 -3.7704984048769328e+00
25 5.3901883576434351e+00 -3.4508321180138424e-01 4.2395901335300090e+00
26 -4.6303654307322102e+00 -6.8134281037798567e+00 -1.0346808880509224e+00
27 -1.8378768074685554e+00 7.4880775093982148e+00 -2.6847264242404041e+00
28 6.6966633089189811e+00 -2.2313684816367823e+00 4.2842114180401456e+00
29 -4.4013620273874521e+00 -5.2116284583490931e+00 -1.6564246240665144e+00
...

99
unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
lammps_version: 21 Aug 2020
date_generated: Sat Aug 22 22:12:40 202
epsilon: 2.5e-09
prerequisites: ! |
atom full
@ -12,6 +12,7 @@ pre_commands: ! |
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
pair_modify table/disp 16
kspace_style pppm/disp/tip4p 1.0e-5
kspace_modify gewald 0.3
kspace_modify force/disp/real 0.001
@ -35,72 +36,72 @@ extract: ! |
typeA 0
typeB 0
natoms: 29
init_vdwl: 584.670359070893
init_vdwl: 584.670383080969
init_coul: 220.904588455609
init_stress: ! |2-
1.4179907710686800e+03 1.6981521125769436e+03 3.8247897920378318e+03 -1.0685165959910000e+03 -2.2301722743707350e+02 7.0678975820574487e+02
1.4179908193076576e+03 1.6981521515722404e+03 3.8247898488640121e+03 -1.0685165954330873e+03 -2.2301722605901131e+02 7.0678972497923144e+02
init_forces: ! |2
1 1.3731384310026212e+02 3.9920027772905792e+02 1.4671535217916167e+02
1 1.3731384283639741e+02 3.9920027811308756e+02 1.4671535235549391e+02
2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
3 -1.4543663215803275e+02 -3.8854700230609654e+02 -1.3922266572263314e+02
3 -1.4543663387528653e+02 -3.8854700059611497e+02 -1.3922266472519371e+02
4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
6 -8.3044669790717535e+02 9.6003930588319429e+02 1.1483694845351552e+03
7 5.8135901238435792e+01 -3.3519692559066823e+02 -1.7141558265358585e+03
8 2.2222306044968602e+02 -1.9487724696670316e+01 7.5254097292077699e+02
6 -8.3044669756921837e+02 9.6003930525005092e+02 1.1483694838397059e+03
7 5.8135895001647199e+01 -3.3519692239594548e+02 -1.7141558399562934e+03
8 2.2222305905610756e+02 -1.9487727708614695e+01 7.5254098853220557e+02
9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
10 5.2854811459765585e+02 -6.1591055640552827e+02 -1.9340281889206480e+02
10 5.2854808769521185e+02 -6.1591056001053619e+02 -1.9340282291147972e+02
11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
12 2.4920321038787339e+01 1.6044685998834325e+01 -1.2382366088836434e+01
12 2.4920347089131862e+01 1.6044703488540097e+01 -1.2382381906751601e+01
13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
16 4.6235899529451524e+02 -3.3129450612400723e+02 -1.1872104985788901e+03
17 -4.5562419655396923e+02 3.2174933527940806e+02 1.1991777261050875e+03
18 3.5327086472168123e-01 4.7616025813691003e+00 -7.8715629057183696e+00
16 4.6235900472857207e+02 -3.3129452067911240e+02 -1.1872104839786002e+03
17 -4.5562419604445051e+02 3.2174933415263115e+02 1.1991777287769060e+03
18 3.5327098206401131e-01 4.7616027553456322e+00 -7.8715630862689387e+00
19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
21 1.5193589736067192e+00 3.2144199746827158e+00 -6.7582249769579992e+00
21 1.5193589984503486e+00 3.2144199480295139e+00 -6.7582250027472179e+00
22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
24 -1.0905447595485733e+00 6.8024491466434487e+00 -3.6841669154260241e+00
24 -1.0905446995608203e+00 6.8024491701061081e+00 -3.6841668244070793e+00
25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
27 -1.5292288455593450e+00 7.3670373106559843e+00 -2.7248019397070147e+00
27 -1.5292288656803577e+00 7.3670372934081341e+00 -2.7248019284801495e+00
28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
run_vdwl: 102.179199300034
run_coul: 221.720433682748
run_vdwl: 102.179240104247
run_coul: 221.720433690232
run_stress: ! |2-
3.9536836553765158e+02 4.7478727916825864e+02 2.6697772038148395e+02 -3.2473550848789199e+02 -9.3384514166241019e+01 1.1447113579081204e+02
3.9536844653740309e+02 4.7478735337315516e+02 2.6697778676259202e+02 -3.2473556180637638e+02 -9.3384529239080990e+01 1.1447113567750279e+02
run_forces: ! |2
1 3.2379542492535499e+01 8.3517533524615530e+01 3.0446324181960531e+01
2 -2.6293174854835449e-01 -1.8753559371951027e+00 -6.6074808957246900e-01
3 -2.3593858163135542e+02 9.7836073832424731e+01 8.4490012437396274e+01
4 -3.7637792579260931e-01 1.4515340458953740e-01 -2.8559892786003699e-01
5 -6.8204117082861870e-01 6.2446673283831056e-01 2.7379021679282883e-01
6 1.0933370032075531e+02 -9.6549084434052659e+01 -1.2841653188645319e+02
7 4.9593743734414790e+00 -1.0982204203938888e+01 -4.0074328838316930e+01
8 -1.6165004112278949e+00 3.2404331460808031e+01 1.0398180213417409e+02
9 1.3998365183815527e+00 -6.8051264978599919e+00 5.7998556240876087e-01
10 3.9959069718897844e+01 -6.7059816352959103e+01 -8.8447797471709336e+01
11 -1.0802302724434492e+00 1.1219894781482578e+00 -8.4425247465345177e-01
12 2.0545790284601143e+01 1.6756491334841474e+01 -1.0147375238241514e+01
13 -4.0343160760632955e-02 1.7788248617435704e-01 -2.9853581127691381e-01
14 -1.3513520043567606e+00 4.4595903020145866e-01 -2.6265867349772881e-01
15 3.1593459354069853e-01 -2.5515203367685607e-01 -1.0797884995990836e+00
16 5.1256239710097077e+01 -6.6172008213279113e+01 1.2070962934376734e+01
17 -1.7692899959460693e+01 1.6463316404082686e+01 3.6795619396120955e+01
18 -1.6194616129658029e-01 4.5570023068648027e+00 -7.3322986650341297e+00
19 2.3514081527258335e+00 -7.5579018972105849e-01 5.6642935683113516e+00
20 -2.8597532632604890e+00 -3.9142531545561017e+00 3.6472614524509903e+00
21 1.4156879189472333e+00 3.1994561603022289e+00 -6.4435674649218173e+00
22 4.7559002342185170e+00 1.1887791924041369e+00 5.7934241514806759e+00
23 -6.5791517503098182e+00 -3.9974743977995999e+00 1.1725342770695508e+00
24 -1.2476217919079191e+00 7.0412610246690130e+00 -3.7704987274779596e+00
25 5.3901862883658795e+00 -3.4508438067956720e-01 4.2395892150869452e+00
26 -4.6303631198805855e+00 -6.8134266065659190e+00 -1.0346794664878556e+00
27 -1.8378773074731063e+00 7.4880773774134299e+00 -2.6847264541457050e+00
28 6.6966605937650083e+00 -2.2313693479552619e+00 4.2842101034958384e+00
29 -4.4013595213701393e+00 -5.2116280001388269e+00 -1.6564229418774461e+00
1 3.2379539682333338e+01 8.3517527382245007e+01 3.0446321989943470e+01
2 -2.6293176063144369e-01 -1.8753559257400856e+00 -6.6074805427162742e-01
3 -2.3593857201316504e+02 9.7836073322917471e+01 8.4490010974265999e+01
4 -3.7637798569004405e-01 1.4515335713556210e-01 -2.8559897785029431e-01
5 -6.8204117043080026e-01 6.2446673119397145e-01 2.7379021832220585e-01
6 1.0933366043217671e+02 -9.6549048284871404e+01 -1.2841653623699446e+02
7 4.9593739671988599e+00 -1.0982206335730501e+01 -4.0074341753629255e+01
8 -1.6165054847990841e+00 3.2404346947076910e+01 1.0398184137676870e+02
9 1.3998364907524725e+00 -6.8051265117854554e+00 5.7998551416406108e-01
10 3.9959095770863861e+01 -6.7059878128982533e+01 -8.8447802741173149e+01
11 -1.0802302719547214e+00 1.1219894748520014e+00 -8.4425247682312676e-01
12 2.0545804827691136e+01 1.6756506830789714e+01 -1.0147384874511031e+01
13 -4.0343127344079334e-02 1.7788248238110288e-01 -2.9853580181601497e-01
14 -1.3513519617990646e+00 4.4595903368229645e-01 -2.6265873011204899e-01
15 3.1593459894485221e-01 -2.5515203222124527e-01 -1.0797884994456801e+00
16 5.1256243153570345e+01 -6.6172008494980304e+01 1.2070943482776888e+01
17 -1.7692905548242845e+01 1.6463320056800892e+01 3.6795635641783470e+01
18 -1.6194608137186223e-01 4.5570024276229395e+00 -7.3322988037745080e+00
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...