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Merge pull request #2119 from akohlmey/more-test-files 

More unit test files
This commit is contained in:
Axel Kohlmeyer 2020-06-01 10:21:23 -04:00 committed by GitHub
parent e449cdf924 7ebad52727
commit 1ca236da7e
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GPG Key ID: 4AEE18F83AFDEB23
62 changed files with 4534 additions and 119 deletions
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35
src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
View File

@ -739,37 +739,18 @@ void PairLJCharmmfswCoulLong::init_style()
int irequest;
int respa = 0;
if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
int respa = 0;
if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
}
if (respa == 0) irequest = neighbor->request(this,instance_me);
else if (respa == 1) {
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respainner = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 3;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respaouter = 1;
} else {
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 1;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respainner = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 2;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respamiddle = 1;
irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->id = 3;
neighbor->requests[irequest]->half = 0;
neighbor->requests[irequest]->respaouter = 1;
}
} else irequest = neighbor->request(this,instance_me);
irequest = neighbor->request(this,instance_me);
if (respa >= 1) {
neighbor->requests[irequest]->respaouter = 1;
neighbor->requests[irequest]->respainner = 1;
}
if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
// require cut_lj_inner < cut_lj

2
src/MOLECULE/angle_cosine_periodic.cpp
View File

@ -295,5 +295,5 @@ double AngleCosinePeriodic::single(int type, int i1, int i2, int i3)
if (c < -1.0) c = -1.0;
c = cos(acos(c)*multiplicity[type]);
return k[type]*(1.0-b[type]*powsign(multiplicity[type])*c);
return 2.0*k[type]*(1.0-b[type]*powsign(multiplicity[type])*c);
}

39
src/MOLECULE/bond_table.cpp
View File

@ -639,42 +639,3 @@ void BondTable::uf_lookup(int type, double x, double &u, double &f)
tb->deltasq6;
}
}
/* ----------------------------------------------------------------------
calculate potential u at distance x
insure x is between bond min/max
------------------------------------------------------------------------- */
void BondTable::u_lookup(int type, double x, double &u)
{
if (!std::isfinite(x)) {
error->one(FLERR,"Illegal bond in bond style table");
}
double fraction,a,b;
char estr[128];
const Table *tb = &tables[tabindex[type]];
const int itable = static_cast<int> ((x - tb->lo) * tb->invdelta);
if (itable < 0) {
sprintf(estr,"Bond length < table inner cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
} else if (itable >= tablength) {
sprintf(estr,"Bond length > table outer cutoff: "
"type %d length %g",type,x);
error->one(FLERR,estr);
}
if (tabstyle == LINEAR) {
fraction = (x - tb->r[itable]) * tb->invdelta;
u = tb->e[itable] + fraction*tb->de[itable];
} else if (tabstyle == SPLINE) {
fraction = (x - tb->r[itable]) * tb->invdelta;
b = (x - tb->r[itable]) * tb->invdelta;
a = 1.0 - b;
u = a * tb->e[itable] + b * tb->e[itable+1] +
((a*a*a-a)*tb->e2[itable] + (b*b*b-b)*tb->e2[itable+1]) *
tb->deltasq6;
}
}

2
src/USER-OMP/bond_gromos_omp.cpp
View File

@ -103,7 +103,7 @@ void BondGromosOMP::eval(int nfrom, int nto, ThrData * const thr)
fbond = -4.0 * kdr;
if (EFLAG) ebond = kdr;
if (EFLAG) ebond = kdr*dr;
// apply force to each of 2 atoms

3
src/USER-OMP/pair_lj_charmm_coul_charmm_implicit_omp.cpp
View File

@ -125,7 +125,6 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
dely = ytmp - x[j].y;
delz = ztmp - x[j].z;
rsq = delx*delx + dely*dely + delz*delz;
jtype = type[j];
if (rsq < cut_bothsq) {
r2inv = 1.0/rsq;
@ -137,7 +136,7 @@ void PairLJCharmmCoulCharmmImplicitOMP::eval(int iifrom, int iito, ThrData * con
(cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * invdenom_coul;
switch2 = 12.0*rsq * (cut_coulsq-rsq) *
(rsq-cut_coul_innersq) * invdenom_coul;
forcecoul *= switch1 + switch2;
forcecoul *= switch1 + 0.5*switch2;
}
forcecoul *= factor_coul;
} else forcecoul = 0.0;

2
src/USER-OMP/pair_lj_charmm_coul_msm_omp.cpp
View File

@ -137,7 +137,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr)
const double prefactor = qqrd2e * qtmp*q[j]/r;
const double egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul);
const double fgamma = 1.0 + (rsq/cut_coulsq)*force->kspace->dgamma(r/cut_coul);
forcecoul = prefactor * (fgamma - 1.0);
forcecoul = prefactor * fgamma;
if (EFLAG) ecoul = prefactor*egamma;
if (sbindex) {

24
src/pair_coul_dsf.cpp
View File

@ -112,17 +112,16 @@ void PairCoulDSF::compute(int eflag, int vflag)
rsq = delx*delx + dely*dely + delz*delz;
if (rsq < cut_coulsq) {
r2inv = 1.0/rsq;
r = sqrt(rsq);
prefactor = qqrd2e*qtmp*q[j]/r;
erfcd = exp(-alpha*alpha*rsq);
t = 1.0 / (1.0 + EWALD_P*alpha*r);
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd +
r*f_shift) * r;
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
fpair = forcecoul * r2inv;
fpair = forcecoul / rsq;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -296,29 +295,28 @@ double PairCoulDSF::single(int i, int j, int /*itype*/, int /*jtype*/, double rs
double factor_coul, double /*factor_lj*/,
double &fforce)
{
double r2inv,r,erfcc,erfcd,prefactor,t;
double r,erfcc,erfcd,prefactor,t;
double forcecoul,phicoul;
r2inv = 1.0/rsq;
double eng = 0.0;
forcecoul = phicoul = 0.0;
if (rsq < cut_coulsq) {
r = sqrt(rsq);
prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r;
prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r;
erfcd = exp(-alpha*alpha*rsq);
t = 1.0 / (1.0 + EWALD_P*alpha*r);
erfcc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * erfcd;
forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd +
r*f_shift) * r;
r*f_shift) * r;
if (factor_coul < 1.0) forcecoul -= (1.0-factor_coul)*prefactor;
phicoul = prefactor * (erfcc - r*e_shift - rsq*f_shift);
eng += phicoul;
} else forcecoul = 0.0;
if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
}
fforce = forcecoul * r2inv;
fforce = forcecoul / rsq;
return eng;
return phicoul;
}
/* ---------------------------------------------------------------------- */

4
unittest/force-styles/angle_style.cpp
View File

@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// equilibrium angle
std::stringstream eqstr;
eqstr << lmp->force->angle->equilibrium_angle(1);
for (std::size_t i=1; i < config.angle_coeff.size(); ++i) {
eqstr << lmp->atom->nangletypes;
for (std::size_t i=0; i < lmp->atom->nangletypes; ++i) {
eqstr << " " << lmp->force->angle->equilibrium_angle(i+1);
}
writer.emit("equilibrium", eqstr.str());

4
unittest/force-styles/bond_style.cpp
View File

@ -287,8 +287,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
// equilibrium distance
std::stringstream eqstr;
eqstr << lmp->force->bond->equilibrium_distance(1);
for (std::size_t i=1; i < config.bond_coeff.size(); ++i) {
eqstr << lmp->atom->nbondtypes;
for (std::size_t i=0; i < lmp->atom->nbondtypes; ++i) {
eqstr << " " << lmp->force->bond->equilibrium_distance(i+1);
}
writer.emit("equilibrium", eqstr.str());

33
unittest/force-styles/pair_style.cpp
View File

@ -1148,9 +1148,10 @@ TEST(PairStyle, single) {
// create (only) two atoms
command("mass * 1.0");
command("create_atoms 1 single 0.0 -0.75 0.4 units box");
command("create_atoms 2 single 0.5 0.25 -0.1 units box");
command("create_atoms 2 single 1.5 0.25 -0.1 units box");
command("set atom 1 charge -0.5");
command("set atom 2 charge 0.5");
command("special_bonds lj/coul 1.0 1.0 1.0");
if (molecular) {
command("create_bonds single/bond 1 1 2");
@ -1181,7 +1182,7 @@ TEST(PairStyle, single) {
ErrorStats stats;
epair[0] = pair->eng_vdwl + pair->eng_coul;
esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
@ -1190,7 +1191,7 @@ TEST(PairStyle, single) {
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
if (!verbose) ::testing::internal::CaptureStdout();
command("displace_atoms all random 1.0 1.0 1.0 723456");
command("displace_atoms all random 0.5 0.5 0.5 723456");
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -1205,7 +1206,7 @@ TEST(PairStyle, single) {
fsingle = 0.0;
epair[1] = pair->eng_vdwl + pair->eng_coul;
esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
@ -1214,7 +1215,7 @@ TEST(PairStyle, single) {
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
if (!verbose) ::testing::internal::CaptureStdout();
command("displace_atoms all random 1.0 1.0 1.0 3456963");
command("displace_atoms all random 0.5 0.5 0.5 3456963");
command("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
@ -1229,7 +1230,7 @@ TEST(PairStyle, single) {
fsingle = 0.0;
epair[2] = pair->eng_vdwl + pair->eng_coul;
esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
@ -1253,7 +1254,7 @@ TEST(PairStyle, single) {
fsingle = 0.0;
epair[3] = pair->eng_vdwl + pair->eng_coul;
esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, spcl, splj, fsingle);
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
@ -1263,13 +1264,17 @@ TEST(PairStyle, single) {
if (print_stats)
std::cerr << "single_force stats:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon);
if (print_stats)
std::cerr << "single_energy stats:" << stats << std::endl;
if ((test_config.pair_style.find("coul/dsf") != std::string::npos)
&& (test_config.pair_style.find("coul/wolf") != std::string::npos)) {
stats.reset();
EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon);
EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon);
if (print_stats)
std::cerr << "single_energy stats:" << stats << std::endl;
} else if (print_stats)
std::cerr << "skipping single_energy test due to self energy\n";
if (!verbose) ::testing::internal::CaptureStdout();
cleanup_lammps(lmp,test_config);

4
unittest/force-styles/test_config_reader.cpp
View File

@ -213,7 +213,9 @@ void TestConfigReader::equilibrium(const yaml_event_t & event) {
std::stringstream data((char *)event.data.scalar.value);
config.equilibrium.clear();
double value;
while (1) {
std::size_t num;
data >> num;
for (std::size_t i=0; i < num; ++i) {
data >> value;
if (data.eof()) break;
config.equilibrium.push_back(value);

4
unittest/force-styles/tests/angle-charmm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:02:50 202
date_generated: Sat May 30 17:49:19 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,7 +14,7 @@ angle_coeff: ! |
2 46.1 111.3 0.0 0.000
3 40.0 120.0 35.0 2.410
4 33.0 108.5 30.0 2.163
equilibrium: 1.92161 1.94255 2.0944 1.89368
equilibrium: 4 1.92161 1.94255 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 85.4248638845977

93
unittest/force-styles/tests/angle-class2.yaml Normal file
View File

@ -0,0 +1,93 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:19 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle class2
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: class2
angle_coeff: ! |
1 110.1 75.0 5.2 1.0
2 111.0 45.0 2.0 0.5
3 120.0 50.0 3.0 1.1
4 108.5 90.0 4.0 0.1
* bb 0.0 1.0 1.0
2 bb 10.0 1.5 1.5
3 bb 15.0 1.2 1.2
* ba 0.0 0.0 1.5 1.5
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 45.6315872862689
init_stress: ! |2-
1.0380900034455654e+02 -8.5596888576343744e+01 1.0543371457027396e+01 9.3533772092305199e+01 -3.0453078736699425e+01 1.6197471265279837e+00
init_forces: ! |2
21 3.9487378529081880e+00 4.3175316427012014e+00 -1.1481919601133793e+01
22 -6.5477089696018744e+00 -4.1918690971369452e+00 3.4304260006102911e+00
23 2.5989711166936864e+00 -1.2566254556425660e-01 8.0514936005235018e+00
19 -2.0533806941129176e+00 -2.3525964439530416e+00 2.1320670955883561e+00
18 4.7908728028679270e-01 1.6800089801308631e+00 -5.5268875505867383e+00
20 1.5742934138261249e+00 6.7258746382217860e-01 3.3948204549983823e+00
28 -7.9798149428972343e-01 -1.3623378004463826e+00 -7.5274691791676882e-02
4 -1.6107291199158311e+01 -2.0450831607561582e+01 1.2394641799374179e+01
10 -9.2168170333014618e+00 2.5310906045489432e+01 -6.6219876033939016e+01
11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
12 -2.8436344574011141e-01 -6.5767250423083183e+00 -7.8126221608778286e+00
14 1.6321646299623836e+01 -6.4737292023940052e+00 -6.0969666237587319e+00
3 -1.0818552868961547e+01 4.2757153900854306e+01 4.0134050204129267e+01
6 5.6639792403457349e+01 -1.3580769610788053e+01 -3.9712060060785255e+01
7 -1.8054439727078506e+01 1.6983062508083172e+01 1.5587306726806713e+00
15 1.2014703003264437e+01 -4.7819952969181587e+00 1.5497667618539472e+01
8 -1.0525801597483865e+01 -1.5574411954009244e+01 8.4303126221362277e+01
9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
16 9.3845211462413065e+00 9.2380044230210405e+00 6.9332654848904189e+00
17 -8.1437876633224571e-01 1.0335590285580882e+00 -2.1333543461785509e-01
5 -4.1997303662023540e+01 -4.1453062742803219e+01 -1.7536792897035419e+01
13 3.1055904718024561e+00 8.1431271170459514e+00 -1.2597779054058647e+00
2 -1.7062797644104073e+00 -1.3815331678107317e+01 -1.1109216556988997e+01
1 4.7202113476907201e+01 9.2452097148049379e+00 -2.1894202744712533e+01
27 -1.3120258950869723e-01 2.3248353742613195e+00 -7.0687277526256109e-01
29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
24 -8.4094048868779181e-01 4.6838060982897600e+00 -2.5056979703433946e+00
25 -1.3589399152326838e+00 -3.2194810517526529e+00 2.1726606908305435e-01
26 2.1998804039204756e+00 -1.4643250465371074e+00 2.2884319012603402e+00
run_energy: 34.7710094271953
run_stress: ! |2-
8.2599011234487151e+01 -7.3165139178918366e+01 1.3818327814911246e+01 6.3916212989349248e+01 -3.2786151147810777e+01 -1.4139354495141657e+01
run_forces: ! |2
21 7.2982701997905797e-01 7.4575563779175358e-01 -2.1049026413553120e+00
22 -1.1629868443291469e+00 -7.2090297774647027e-01 6.5350153907281450e-01
23 4.3315982435008887e-01 -2.4852660045283331e-02 1.4514011022824975e+00
19 1.2218057627151511e+00 1.4528878204712177e+00 -1.4511972616407449e+00
18 -2.9253358773418248e-01 -1.0692065587751192e+00 3.5574890115063189e+00
20 -9.2927217498096859e-01 -3.8368126169609845e-01 -2.1062917498655742e+00
28 -9.5501418104510585e-02 -2.0817696072436775e-01 -1.8145761036114749e-03
4 -1.1543379425440360e+01 -1.2065849590554350e+01 1.2118821024647799e+01
10 -4.5692218152548030e+00 1.9877718754870362e+01 -5.0445651839786777e+01
11 -2.0547249589519271e+01 -4.0809878372375428e+00 6.3993979128429981e+00
12 1.6677222553183326e+00 -7.8902083302551942e+00 -4.6574156789871370e+00
14 1.4612683317625487e+01 8.9627450118438645e-01 -5.0334728663917501e+00
3 -1.2807806269040759e+01 2.6810763173904366e+01 3.2102458810037781e+01
6 5.3123872542884158e+01 -9.8153013707847077e+00 -3.3412834234377840e+01
7 -1.5837635364590703e+01 1.5464812605191852e+01 2.9906954026383756e+00
15 8.6954758759595663e+00 -2.6866239131863328e+00 7.8777888670824670e+00
8 -1.2643102528312030e+01 -1.6828317157412190e+01 6.6126868188102918e+01
9 -1.2422473327569506e+01 1.5140643860855519e+01 3.1927481107090356e+00
16 1.0980375091174608e+01 6.6690299994953675e+00 5.5514979818966026e+00
17 -1.3091721947001891e+00 1.7413688878269715e+00 -7.5120779638533652e-01
5 -3.4453012748727886e+01 -3.1526964872763209e+01 -1.7061761972273043e+01
13 1.3788011824015860e+00 3.6786720583203052e+00 8.0456037446080408e-01
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26 -5.5508230031091599e-01 3.8408794251093342e-01 -5.8579815236092492e-01
...

86
unittest/force-styles/tests/angle-cosine.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:19:48 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine
angle_coeff: ! |
1 75.0
2 45.0
3 50.0
4 100.0
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
extract: ! ""
natoms: 29
init_energy: 1347.86708569396
init_stress: ! |2-
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init_forces: ! |2
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2 8.7299251768689565e+00 7.0684077933245106e+01 5.6838644716424582e+01
1 3.3415489011457268e+01 -5.8279729567984610e+01 -1.2946525484308768e+02
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26 4.4585282848272023e+01 -2.9677679870830886e+01 4.6379968390495058e+01
run_energy: 1244.44896829426
run_stress: ! |2-
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run_forces: ! |2
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26 3.8766905535294072e+01 -3.3137589686260526e+01 4.3274295256212191e+01
...

86
unittest/force-styles/tests/angle-cosine_delta.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:25:07 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/delta
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/delta
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 20.6509813301781
init_stress: ! |2-
4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00
init_forces: ! |2
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22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00
23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00
19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00
18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00
20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00
28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02
4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00
10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01
11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00
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6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00
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8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00
9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02
16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01
17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00
5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01
13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01
2 -9.3711866901465601e-02 -7.5876216223296211e-01 -6.1013759002635126e-01
1 1.6023996455832314e+01 2.4226311046592235e+00 -1.8589204266697926e+01
27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00
29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00
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25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01
26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00
run_energy: 18.2003409008082
run_stress: ! |2-
3.3872130383583688e+01 -2.0203108056263353e+01 -1.3669022327320338e+01 2.7054391573877599e+01 -6.9089878415320687e+00 -6.0535185778451464e+00
run_forces: ! |2
21 1.4464845721184005e+00 1.6808149006754534e+00 -5.3420486211475620e+00
22 -2.4674896510034650e+00 -1.6244488324559274e+00 1.9343735093145220e+00
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18 1.0218018090007064e-01 7.8114061786890598e-01 -3.0568042156631439e+00
20 7.5323746025944693e-01 3.0951035494339063e-01 1.7139130165770950e+00
28 -1.0440996822592261e+00 -2.4557418355727911e+00 2.4503330804486828e-02
4 -4.1015565110259633e+00 -7.4515930419094056e+00 3.0655976210098754e+00
10 8.1976669125303250e+00 1.7001951885483685e+01 -1.2606926799949800e+01
11 -7.9443537768101660e+00 -3.3203186581551503e+00 4.1307936358349551e+00
12 -1.9853011300072776e+00 -4.0901436821658184e+00 -3.5280196001751740e+00
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3 1.2007953430748586e+00 2.1045408993510662e+01 2.3898295156139103e+01
6 9.7606062512221108e+00 -2.1348704392604301e-01 -2.7476458544163060e+00
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29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00
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25 -6.1009105569295485e-01 -2.2332280205361030e+00 3.7334996274817822e-01
26 1.4570265707370762e+00 -1.0129523972916150e+00 1.5394511081284161e+00
...

86
unittest/force-styles/tests/angle-cosine_periodic.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:27:17 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/periodic
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/periodic
angle_coeff: ! |
1 75.0 1 2
2 45.0 1 2
3 50.0 -1 3
4 100.0 -1 4
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
extract: ! ""
natoms: 29
init_energy: 946.676664091363
init_stress: ! |2-
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init_forces: ! |2
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4 1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01
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9 9.4419020144376677e+00 -1.3812152922900303e+01 1.2280697239365450e+00
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5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
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26 2.8541977731690061e+01 -1.8998638651325965e+01 2.9690874217461737e+01
run_energy: 898.669772734792
run_stress: ! |2-
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run_forces: ! |2
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6 1.7297755719348569e+01 -5.1992350503881916e+01 -5.2590571126041354e+01
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...

86
unittest/force-styles/tests/angle-cosine_shift.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:46:58 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/shift
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/shift
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: -2039.67450933491
init_stress: ! |2-
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init_forces: ! |2
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run_energy: -2040.63077069513
run_stress: ! |2-
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run_forces: ! |2
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26 -8.8381262524998352e-02 6.0851141421942034e-02 -9.3158855911087926e-02
...

86
unittest/force-styles/tests/angle-cosine_shift_exp.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:50:49 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/shift/exp
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/shift/exp
angle_coeff: ! |
1 75.0 110.1 2.0
2 45.0 111.0 -1.2
3 50.0 120.0 1.5
4 100.0 108.5 -0.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: -2037.74792247299
init_stress: ! |2-
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init_forces: ! |2
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22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00
23 1.5398677884788092e+00 -7.4453965605749906e-02 4.7704399502376837e+00
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26 1.3597920416791878e+00 -9.0512990668225646e-01 1.4145275723684625e+00
run_energy: -2039.29043001045
run_stress: ! |2-
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run_forces: ! |2
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...

86
unittest/force-styles/tests/angle-cosine_squared.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:51:42 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle cosine/squared
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: cosine/squared
angle_coeff: ! |
1 75.0 110.1
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 36.0116244857696
init_stress: ! |2-
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init_forces: ! |2
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run_energy: 26.1675352329513
run_stress: ! |2-
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run_forces: ! |2
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26 -5.8466687293022535e-01 4.0443472774931966e-01 -6.1697635521348460e-01
...

86
unittest/force-styles/tests/angle-fourier.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:00:31 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle fourier
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: fourier
angle_coeff: ! |
1 75.0 1.0 0.0 0.0
2 45.0 0.5 0.0 0.5
3 50.0 0.0 0.0 1.0
4 100.0 0.3 0.3 0.3
equilibrium: 4 3.14159 1.5708 1.5708 1.82348
extract: ! ""
natoms: 29
init_energy: 400.840366320102
init_stress: ! |-
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init_forces: ! |2
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14 -4.1966632983924246e+00 -1.5509796157457034e+01 4.0127118154645053e-01
3 -7.8388294639724396e+00 6.6243259815237195e+01 4.0752880456225100e+01
6 4.1972338929769620e+01 -4.4268923201424997e+01 -6.2349301088101271e+01
7 -1.9260915950569505e+01 1.6513010949956829e+01 -4.0625592168910565e+00
15 -9.7551205677779169e+00 -8.2828025854886071e+00 2.2530088665286261e+01
8 -6.6682487752383217e+00 -1.2122235694274835e+01 1.7318456546088220e+02
9 -9.4419020144376677e+00 1.3812152922900303e+01 -1.2280697239365450e+00
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17 -2.6043091952242348e+00 3.5468284350866406e+00 -1.9139295996883061e+00
5 -1.1817385298548768e+01 -4.2838407342231505e+01 -1.5206908138871674e+01
13 -5.1626684232687152e+00 -1.3436111858100459e+01 8.1148220433848852e+00
2 -1.2862982157142477e+00 -1.0414843367254305e+01 -8.3748080082142096e+00
1 2.1281596813630859e+01 9.9217739160501335e+00 -8.6807062387081118e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 380.087499627958
run_stress: ! |-
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run_forces: ! |2
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 -1.2719173488672336e+01 2.8525726546999195e+00 1.7454371385807157e+00
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6 4.1363920096223097e+01 -3.3059061257092374e+01 -5.2949251752954524e+01
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8 -1.5200023707837861e+01 -2.5549565490159111e+01 1.5433230069837680e+02
9 -5.8715046902676917e+00 1.3653149410851501e+01 -2.2086011734742508e+00
16 -2.4956571734439091e+01 3.7961155406178921e+00 2.8289617926446926e+01
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13 -4.9170932680202899e+00 -1.2363964694955254e+01 7.6567537459821509e+00
2 -1.5295286273310085e+00 -1.1820038435074464e+01 -9.7834202327686057e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

86
unittest/force-styles/tests/angle-fourier_simple.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:03:15 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle fourier/simple
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: fourier/simple
angle_coeff: ! |
1 75.0 -1.0 1.0
2 45.0 1.0 2.0
3 50.0 1.0 3.0
4 100.0 -0.5 1.5
equilibrium: 4 3.14159 1.5708 1.0472 2.0944
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_stress: ! |-
-7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01
init_forces: ! |2
21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02
22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01
23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01
19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01
18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02
20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01
28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00
4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01
10 1.6929923828056062e+00 -1.3428916347629794e+01 1.6720133889947888e+02
11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00
12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01
14 2.6579747202236433e+01 1.9898087991882882e+01 -8.6879875097052892e+00
3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01
6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02
7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01
15 -1.8828857716055332e+00 3.8599279066075134e+00 -1.0968906777993730e+01
8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02
9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00
16 8.1756766325265687e+01 -6.4206874468906435e+01 -2.3643292471619979e+01
17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01
5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00
13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01
2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01
1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01
27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01
29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01
24 2.4740144070016164e+01 -9.6166406106383718e+01 5.7253789510605237e+01
25 1.9845138778255858e+01 6.6488726235552832e+01 -1.0873821120110181e+01
26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01
run_energy: 2264.52119449875
run_stress: ! |2-
6.3465747478652929e+01 4.5575565685939273e+02 -5.1922140433804566e+02 -5.0093487079778293e+02 -5.7026046397097844e+02 2.9178827815477780e+02
run_forces: ! |2
21 -2.7706029791467422e+01 -3.2475509891611665e+01 1.0287740945126555e+02
22 5.3850377475933037e+01 3.4216381345914968e+01 -3.4629285296623365e+01
23 -2.6144347684465615e+01 -1.7408714543033010e+00 -6.8248124154642184e+01
19 3.4830159165832384e+01 4.2341647624973504e+01 -4.5437970543995831e+01
18 -3.6592504729843824e+00 -2.7267345087455325e+01 1.0632644718119943e+02
20 -3.1170908692848002e+01 -1.5074302537518179e+01 -6.0888476637203595e+01
28 3.3278447704348693e+01 6.5031147897006932e+01 2.3912434337628161e+00
4 -1.2100098158393333e+01 9.7391765072594723e+00 2.2619708738388418e+01
10 -6.8139363080782516e+01 1.7562229879133465e+01 3.4018026693549120e+02
11 -1.0668428489623540e+01 -7.2121673107166799e+00 6.8168864165206813e+00
12 -2.8421811860280471e+01 -1.7764509747815794e+01 4.9394588697851503e+01
14 2.0545024971971891e+01 1.7329209701933543e+01 -5.7555689654765274e+00
3 2.0054398888001650e+01 -1.6434932735116803e+01 -1.5323295301328767e+02
6 -4.3423432172962424e+02 5.6311907807588784e+02 6.3024845753385500e+02
7 3.9363332585567201e+02 -3.4972930654174473e+02 1.5881681757024674e+02
15 3.0038579400106791e+00 5.3021217104708391e+00 -1.4758579566258796e+01
8 7.6726935425838292e+01 -2.0227510089580079e+02 -9.6509096803490706e+02
9 -5.4835735651978865e+00 6.2083739370896254e+00 -7.3341578466841417e-01
16 1.1918407275705373e+02 -9.0904491340025544e+01 -8.5064683623338340e+01
17 -3.1660921800734172e+01 4.3655755898374728e+01 -2.5439222105282020e+01
5 -1.8258726159388036e+01 2.5865257320590153e+01 3.0667577123388234e+00
13 2.4114212717272068e+00 8.4290572461023316e+00 -1.4591754542306489e+01
2 -9.8928655704830479e+00 -5.8601444758224687e+01 -4.2727594230889892e+01
1 -1.6698926695768151e+01 4.5711693052603088e+01 9.6251256261722901e+01
27 1.3674003146699775e+01 -1.0587503079229145e+02 3.4028492557727340e+01
29 -4.6952450851048468e+01 4.0843882895284516e+01 -3.6419735991490157e+01
24 2.4832657887803705e+01 -9.5172063279851187e+01 5.6152805766154692e+01
25 2.3601261694681085e+01 6.8888870386744443e+01 -7.7497899517082542e+00
26 -4.8433919582484791e+01 2.6283192893106747e+01 -4.8403015814446441e+01
...

4
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:02:43 202
date_generated: Sat May 30 17:49:20 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,7 +14,7 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.530817896491

87
unittest/force-styles/tests/angle-hybrid.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:08:46 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle harmonic
angle cosine/shift
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: hybrid harmonic cosine/shift
angle_coeff: ! |
1 harmonic 75.0 110.1
2 cosine/shift 45.0 111.0
3 cosine/shift 50.0 120.0
4 harmonic 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: -669.446517131318
init_stress: ! |2-
1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00
init_forces: ! |2
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22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01
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7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
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8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01
9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00
17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01
13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01
2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
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25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
run_energy: -678.497727741936
run_stress: ! |2-
8.2140048770505047e+01 -6.7140087335752213e+01 -1.4999961434752873e+01 4.2405310501261120e+01 -3.2761641882477846e+01 -1.5227450692944958e+01
run_forces: ! |2
21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00
22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01
23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00
19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00
18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00
20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00
28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04
4 -1.1938356622920127e+01 -1.3536571330679612e+01 1.2313793395926419e+01
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14 6.6825233317930284e+00 -6.5086865978360695e+00 -2.9031475821958308e+00
3 -9.1117561375465321e+00 3.4778556240356963e+01 3.6079449053774489e+01
6 2.6632193553538304e+01 1.0886442763901238e+01 -5.4988176854674879e+00
7 -3.9769255664464103e+00 3.6279578054976165e+00 -8.8523980649771361e-01
15 9.0252416662284212e+00 -2.6639855071364096e+00 7.6079501074977962e+00
8 -1.4478102089609642e+01 -2.1136011291890696e+01 2.8008021072612827e+01
9 -3.7330506232075189e+00 3.8961732678258452e+00 -9.4673356033210698e-02
16 3.1183900445676671e+00 6.2909643334076675e+00 8.1445871688812077e-01
17 1.2320297248475742e+00 -1.6993429055539448e+00 9.1226757173582018e-01
5 -3.3250059393122804e+01 -3.7250456744001504e+01 -2.1515052704694316e+01
13 1.6866763385590779e+00 4.6546602357244318e+00 -6.0071491695716817e-01
2 -1.7615598459241220e+00 -1.3626889019099266e+01 -1.1372753028008844e+01
1 3.6196009547824410e+01 1.1487083370831206e+01 -1.7344933379630366e+01
27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02
29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01
25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01
26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01
...

86
unittest/force-styles/tests/angle-quartic.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:09:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle quartic
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: quartic
angle_coeff: ! |
1 110.1 75.0 10.0 -2.0
2 111.0 45.0 -5.0 2.0
3 120.0 50.0 -9.5 -1.5
4 108.5 100.0 5.0 -2.0
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.0458477552901
init_stress: ! |2-
8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
init_forces: ! |2
21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
23 2.6374299913570498e+00 -1.2752206607169603e-01 8.1706374344993584e+00
19 -1.9216019382035907e+00 -2.3939259598314173e+00 2.8503423929584120e+00
18 1.5693889356236790e-01 1.6400066260705177e+00 -6.6556776293982676e+00
20 1.7646630446412228e+00 7.5391933376089948e-01 3.8053352364398561e+00
28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
4 -1.6179136028073493e+01 -2.4462875151875991e+01 1.3137258098814669e+01
10 1.0898986869462728e+01 3.9509031663574078e+01 -6.4542955775408899e+01
11 -2.1169013493623815e+01 -7.2124400996776874e+00 9.6040829656769322e+00
12 -1.2046445211756732e+01 -9.5650692405865598e+00 -8.4621174523706451e+00
14 1.5514961320819891e+01 -9.1687270338536226e+00 -6.7020890356184353e+00
3 -6.5649615969867270e+00 5.1788140345142175e+01 5.0352071932004861e+01
6 4.7596133885188237e+01 -8.8733770961824039e+00 -3.0815175228229382e+01
7 -1.6680750910954941e+01 1.4883375002140310e+01 -3.6350862263043013e+00
15 1.2462880338742753e+01 -6.2171029825972948e+00 1.8356058192142388e+01
8 -5.5696067817406618e+00 -2.4497196872169894e+01 7.7788086989337131e+01
9 -1.5553406382929449e+01 1.6140400348569258e+01 -4.1370659686128564e-01
16 5.6723320122339960e-01 1.0660807008290243e+01 6.0182700098514026e+00
17 1.4645779590011379e+00 -1.9946198246783553e+00 1.0763311483612115e+00
5 -4.4551805212962975e+01 -4.6760978888881695e+01 -2.2798246832268603e+01
13 2.9050237664837049e+00 7.3484008620017702e+00 -1.0256500208909891e-01
2 -1.1172658072754227e+00 -9.0462291249476792e+00 -7.2742747488602291e+00
1 4.8022594085382373e+01 7.4684610857333489e+00 -3.1585942438177707e+01
27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01
29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
24 -1.2988256046031121e+00 5.0486120937755166e+00 -3.0057499894293294e+00
25 -1.0418441501049831e+00 -3.4905722378894088e+00 5.7086156211150829e-01
26 2.3406697547080952e+00 -1.5580398558861079e+00 2.4348884273178211e+00
run_energy: 29.1502240990426
run_stress: ! |2-
6.7042207793770658e+01 -7.3107350065369147e+01 6.0651422715984635e+00 5.7540451643703122e+01 -2.5791549664995877e+01 -1.5308659267071452e+01
run_forces: ! |2
21 6.1228887112492458e-01 7.1133508406083412e-01 -2.2610073612225863e+00
22 -1.0420455963088935e+00 -6.8645646043483677e-01 8.1967897514834509e-01
23 4.2975672518396890e-01 -2.4878623625997381e-02 1.4413283860742414e+00
19 9.8413110740128806e-01 1.2535706485393892e+00 -1.5396471964240221e+00
18 -1.1728343467585933e-01 -8.9608593127973857e-01 3.5063388996752507e+00
20 -8.6684767272542873e-01 -3.5748471725965059e-01 -1.9666917032512286e+00
28 -2.8483529459502294e-02 -6.6616967348837736e-02 5.7864060974736550e-04
4 -1.1662621900315891e+01 -1.4143057614013497e+01 1.1699960518779212e+01
10 1.2011527626439079e+01 3.3455416635530291e+01 -4.9114814894541034e+01
11 -2.0302324661356725e+01 -3.8324358769074571e+00 8.0903961686405310e+00
12 -6.4231252649457105e+00 -1.2762378393911021e+01 -4.6797365453575672e+00
14 1.3080567738382573e+01 -4.5027878071955296e-01 -4.8692982659115724e+00
3 -7.5168987159123155e+00 3.1094483404615445e+01 3.8504999248894983e+01
6 4.4144378475751395e+01 -5.9596786168782065e+00 -2.5355426543615081e+01
7 -1.4716836057781308e+01 1.3465396691744385e+01 -3.1116020272731171e+00
15 7.4303134887284399e+00 -3.4674445784365719e+00 9.4896710017867782e+00
8 -7.8265825645814804e+00 -2.3835380160539565e+01 6.2777165990707303e+01
9 -1.2958821825205867e+01 1.3585230611436817e+01 -6.6441623486441470e-01
16 3.7309073685486296e+00 8.1130889110521132e+00 4.0047679021986848e+00
17 5.4410389077337018e-01 -7.5118672863729063e-01 4.0271190485941960e-01
5 -3.5082415370053397e+01 -3.4273036378440537e+01 -2.0798846041201188e+01
13 8.1367027229927757e-01 2.1471772074435997e+00 1.9791984184110607e+00
2 -1.7716323417624196e+00 -1.3768088852791305e+01 -1.1479285999653328e+01
1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01
27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02
29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02
24 4.1477192992804562e-01 -1.5897532403332193e+00 9.3677806890565296e-01
25 3.0042900402130596e-01 1.0946631641767579e+00 -1.8191974356268292e-01
26 -7.1520093394935158e-01 4.9509007615646139e-01 -7.5485832534297004e-01
...

86
unittest/force-styles/tests/angle-table_linear.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:53 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: table linear 1000
angle_coeff: ! |
1 ${input_dir}/angle_table.txt harmonic_1
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426785e+00 9.2043419883119654e+01 -2.8187238090404918e+01 -1.5291148024925572e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00
18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00
20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476170e+00 -3.2526392870546800e+01
7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00
15 1.2402914209534778e+01 -6.2644630791613922e+00 1.8484576795819923e+01
8 -6.5664612141880827e+00 -2.5126850154274230e+01 8.2187944731423272e+01
9 -1.5504395262358326e+01 1.6121044185227845e+01 -4.2007069622478044e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
run_energy: 29.2317863480852
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876619e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443950e-02 -6.6089589395111545e-02 5.7412954785172367e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538623e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806506e+00 -2.6034788339533918e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552056e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121776e-02 1.1056084388026387e-01 -3.5467198058463649e-02
29 4.2812328190565727e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942850e-01 -1.5912776575034657e+00 9.3767616296742551e-01
25 3.0070697634260091e-01 1.0957067953103119e+00 -1.8209981159009136e-01
26 -7.1587664090202940e-01 4.9557086219315372e-01 -7.5557635137733414e-01
...

86
unittest/force-styles/tests/angle-table_spline.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:05:47 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
angle table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
angle_style: table spline 1000
angle_coeff: ! |
1 ${input_dir}/angle_table.txt harmonic_1
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925572e+00
init_forces: ! |2
21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
19 -1.9328033033421659e+00 -2.4078805870919697e+00 2.8669575541313526e+00
18 1.5785371874873277e-01 1.6495665212200161e+00 -6.6944747776990408e+00
20 1.7749495845934331e+00 7.5831406587195349e-01 3.8275172235676886e+00
28 -6.2799575211499337e-01 -1.4097313073755626e+00 3.2747938980615898e-02
4 -1.6032230038990633e+01 -2.4560529343731371e+01 1.2891625920422312e+01
10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
12 -1.0772126658369586e+01 -1.0807367300158258e+01 -9.6049647456797853e+00
14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
6 4.7083124388174781e+01 -9.5212933434476064e+00 -3.2526392870546800e+01
7 -1.6208182775476288e+01 1.4458587960739088e+01 -3.5314745459502666e+00
15 1.2402914209534778e+01 -6.2644630791613913e+00 1.8484576795819923e+01
8 -6.5664612141880792e+00 -2.5126850154274237e+01 8.2187944731423272e+01
9 -1.5504395262358329e+01 1.6121044185227849e+01 -4.2007069622478133e-01
16 3.8927757686510223e-01 1.0690061587911153e+01 6.1542759189377412e+00
17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
13 2.8847886813946353e+00 7.2973241014859322e+00 -1.0414233993843336e-01
2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167525e-01
29 9.1520300398842602e-01 -9.4801523858011116e-01 7.7037879134105935e-01
24 -1.3053945393770574e+00 5.0741459325183227e+00 -3.0209518576072991e+00
25 -1.0471133765834275e+00 -3.5082261409793829e+00 5.7374874908501183e-01
26 2.3525079159604849e+00 -1.5659197915389398e+00 2.4472031085222872e+00
run_energy: 29.2286477697792
run_stress: ! |2-
6.7161703985479718e+01 -7.4680138065367373e+01 7.5184340798876583e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428698e+01
run_forces: ! |2
21 6.0524643645662701e-01 7.0314728523699277e-01 -2.2349906198624629e+00
22 -1.0299517357238868e+00 -6.7850914711871457e-01 8.1029011311054400e-01
23 4.2470529926725975e-01 -2.4638138118278224e-02 1.4247005067519189e+00
19 9.8256914435042153e-01 1.2515894863018675e+00 -1.5372413162209080e+00
18 -1.1709942604030232e-01 -8.9468235295759801e-01 3.5008479949198072e+00
20 -8.6546971831011921e-01 -3.5690713334426949e-01 -1.9636066786988995e+00
28 -2.8257906393443954e-02 -6.6089589395111559e-02 5.7412954785172193e-04
4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700622e+01
10 1.1736432849972310e+01 3.5147252452549331e+01 -4.9691358934493351e+01
11 -1.9930599656448695e+01 -3.2836744898198669e+00 7.6150969595859648e+00
12 -5.8293065548538658e+00 -1.3423749355667571e+01 -5.2738511429384243e+00
14 1.2984672111772397e+01 -7.2763363322054886e-01 -4.8588140465034968e+00
3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920094e+01
6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
15 7.4743142834562484e+00 -3.4640965582760916e+00 9.4855052919847438e+00
8 -8.5333281419768188e+00 -2.4737111100998334e+01 6.5176870591189896e+01
9 -1.2996571868203622e+01 1.3674206710496632e+01 -6.7871105914534136e-01
16 3.6043562512330491e+00 8.0382102532623296e+00 4.0048096667552064e+00
17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
13 7.7658418286979880e-01 2.0512357329016995e+00 1.8932242747136030e+00
2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
27 -1.4554421797121787e-02 1.1056084388026388e-01 -3.5467198058463649e-02
29 4.2812328190565740e-02 -4.4471254485152323e-02 3.4893068510611927e-02
24 4.1516966455942844e-01 -1.5912776575034655e+00 9.3767616296742529e-01
25 3.0070697634260085e-01 1.0957067953103119e+00 -1.8209981159009131e-01
26 -7.1587664090202929e-01 4.9557086219315361e-01 -7.5557635137733403e-01
...

4
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:02:55 202
date_generated: Sat May 30 17:49:20 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -14,7 +14,7 @@ angle_coeff: ! |
2 111
3 120
4 108.5
equilibrium: 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
extract: ! ""
natoms: 29
init_energy: 0

309
unittest/force-styles/tests/angle_table.txt Normal file
View File

@ -0,0 +1,309 @@
# generated by gen_angle.py
harmonic_1
N 73 FP 0.0456926 0.0456926 EQ 110.1
1 0 276.943155662151 5.03075668777749
2 2.5 264.509053358232 4.91652515535748
3 5 252.360529885364 4.80229362293746
4 7.5 240.497585243545 4.68806209051744
5 10 228.920219432776 4.57383055809743
6 12.5 217.628432453058 4.45959902567741
7 15 206.622224304389 4.3453674932574
8 17.5 195.901594986771 4.23113596083738
9 20 185.466544500202 4.11690442841737
10 22.5 175.317072844684 4.00267289599735
11 25 165.453180020216 3.88844136357733
12 27.5 155.874866026797 3.77420983115732
13 30 146.582130864429 3.6599782987373
14 32.5 137.574974533111 3.54574676631729
15 35 128.853397032843 3.43151523389727
16 37.5 120.417398363624 3.31728370147726
17 40 112.266978525456 3.20305216905724
18 42.5 104.402137518338 3.08882063663722
19 45 96.8228753422702 2.97458910421721
20 47.5 89.5291919972521 2.86035757179719
21 50 82.5210874832842 2.74612603937718
22 52.5 75.7985618003663 2.63189450695716
23 55 69.3616149484984 2.51766297453715
24 57.5 63.2102469276805 2.40343144211713
25 60 57.3444577379127 2.28919990969711
26 62.5 51.764247379195 2.1749683772771
27 65 46.4696158515272 2.06073684485708
28 67.5 41.4605631549095 1.94650531243707
29 70 36.7370892893419 1.83227378001705
30 72.5 32.2991942548243 1.71804224759704
31 75 28.1468780513567 1.60381071517702
32 77.5 24.2801406789392 1.489579182757
33 80 20.6989821375717 1.37534765033699
34 82.5 17.4034024272542 1.26111611791697
35 85 14.3934015479868 1.14688458549696
36 87.5 11.6689794997694 1.03265305307694
37 90 9.23013628260211 0.918421520656926
38 92.5 7.07687189648481 0.80418998823691
39 95 5.20918634141755 0.689958455816895
40 97.5 3.62707961740034 0.575726923396879
41 100 2.33055172443316 0.461495390976863
42 102.5 1.31960266251602 0.347263858556847
43 105 0.59423243164892 0.233032326136832
44 107.5 0.154441031831861 0.118800793716816
45 110 0.000228463064840006 0.00456926129680037
46 112.5 0.131594725347859 -0.109662271123215
47 115 0.548539818680917 -0.223893803543231
48 117.5 1.25106374306401 -0.338125335963247
49 120 2.23916649849715 -0.452356868383263
50 122.5 3.51284808498033 -0.566588400803278
51 125 5.07210850251354 -0.680819933223294
52 127.5 6.91694775109679 -0.79505146564331
53 130 9.04736583073009 -0.909282998063325
54 132.5 11.4633627414134 -1.02351453048334
55 135 14.1649384831468 -1.13774606290336
56 137.5 17.1520930559302 -1.25197759532337
57 140 20.4248264597637 -1.36620912774339
58 142.5 23.9831386946472 -1.4804406601634
59 145 27.8270297605807 -1.59467219258342
60 147.5 31.9564996575643 -1.70890372500344
61 150 36.3715483855979 -1.82313525742345
62 152.5 41.0721759446815 -1.93736678984347
63 155 46.0583823348152 -2.05159832226348
64 157.5 51.3301675559989 -2.1658298546835
65 160 56.8875316082327 -2.28006138710351
66 162.5 62.7304744915165 -2.39429291952353
67 165 68.8589962058503 -2.50852445194355
68 167.5 75.2730967512342 -2.62275598436356
69 170 81.9727761276681 -2.73698751678358
70 172.5 88.9580343351521 -2.85121904920359
71 175 96.2288713736861 -2.96545058162361
72 177.5 103.78528724327 -3.07968211404362
73 180 111.627281943904 -3.19391364646364
harmonic_2
N 73 FP 0.0274156 0.0274156 EQ 111
1 0 168.893605313642 3.04312802366922
2 2.5 161.371458903784 2.97458910421721
3 5 154.020659792556 2.9060501847652
4 7.5 146.841207979958 2.83751126531319
5 10 139.83310346599 2.76897234586118
6 12.5 132.996346250652 2.70043342640917
7 15 126.330936333944 2.63189450695716
8 17.5 119.836873715866 2.56335558750515
9 20 113.514158396418 2.49481666805314
10 22.5 107.3627903756 2.42627774860113
11 25 101.382769653412 2.35773882914912
12 27.5 95.5740962298545 2.28919990969711
13 30 89.9367701049268 2.22066099024511
14 32.5 84.470791278629 2.1521220707931
15 35 79.1761597509613 2.08358315134109
16 37.5 74.0528755219236 2.01504423188908
17 40 69.1009385915159 1.94650531243707
18 42.5 64.3203489597383 1.87796639298506
19 45 59.7111066265906 1.80942747353305
20 47.5 55.273211592073 1.74088855408104
21 50 51.0066638561854 1.67234963462903
22 52.5 46.9114634189278 1.60381071517702
23 55 42.9876102803003 1.53527179572501
24 57.5 39.2351044403028 1.466732876273
25 60 35.6539458989353 1.39819395682099
26 62.5 32.2441346561978 1.32965503736898
27 65 29.0056707120904 1.26111611791697
28 67.5 25.938554066613 1.19257719846496
29 70 23.0427847197656 1.12403827901295
30 72.5 20.3183626715482 1.05549935956095
31 75 17.7652879219608 0.986960440108936
32 77.5 15.3835604710035 0.918421520656926
33 80 13.1731803186762 0.849882601204917
34 82.5 11.1341474649789 0.781343681752907
35 85 9.26646190991168 0.712804762300898
36 87.5 7.57012365347444 0.644265842848889
37 90 6.04513269566723 0.575726923396879
38 92.5 4.69148903649005 0.50718800394487
39 95 3.50919267594288 0.43864908449286
40 97.5 2.49824361402574 0.370110165040851
41 100 1.65864185073863 0.301571245588842
42 102.5 0.990387386081536 0.233032326136832
43 105 0.493480220054468 0.164493406684823
44 107.5 0.167920352657423 0.0959544872328132
45 110 0.0137077838904019 0.0274155677808038
46 112.5 0.0308425137534042 -0.0411233516712057
47 115 0.21932454224643 -0.109662271123215
48 117.5 0.57915386936948 -0.178201190575225
49 120 1.11033049512255 -0.246740110027234
50 122.5 1.81285441950565 -0.315279029479243
51 125 2.68672564251877 -0.383817948931253
52 127.5 3.73194416416191 -0.452356868383262
53 130 4.94850998443508 -0.520895787835272
54 132.5 6.33642310333827 -0.589434707287281
55 135 7.89568352087149 -0.65797362673929
56 137.5 9.62629123703472 -0.7265125461913
57 140 11.528246251828 -0.795051465643309
58 142.5 13.6015485652513 -0.863590385095319
59 145 15.8461981773046 -0.932129304547328
60 147.5 18.2621950879879 -1.00066822399934
61 150 20.8495392973013 -1.06920714345135
62 152.5 23.6082308052447 -1.13774606290336
63 155 26.5382696118181 -1.20628498235537
64 157.5 29.6396557170215 -1.27482390180738
65 160 32.9123891208549 -1.34336282125938
66 162.5 36.3564698233184 -1.41190174071139
67 165 39.9718978244119 -1.4804406601634
68 167.5 43.7586731241354 -1.54897957961541
69 170 47.716795722489 -1.61751849906742
70 172.5 51.8462656194725 -1.68605741851943
71 175 56.1470828150861 -1.75459633797144
72 177.5 60.6192473093297 -1.82313525742345
73 180 65.2627591022034 -1.89167417687546
harmonic_3
N 73 EQ 120
1 0 219.32454224643 3.6554090374405
2 2.5 210.281212596512 3.57925468249383
3 5 201.428268833961 3.50310032754715
4 7.5 192.765710958777 3.42694597260047
5 10 184.293538970959 3.35079161765379
6 12.5 176.011752870508 3.27463726270712
7 15 167.920352657423 3.19848290776044
8 17.5 160.019338331705 3.12232855281376
9 20 152.308709893354 3.04617419786709
10 22.5 144.78846734237 2.97001984292041
11 25 137.458610678752 2.89386548797373
12 27.5 130.319139902501 2.81771113302705
13 30 123.370055013617 2.74155677808038
14 32.5 116.611356012099 2.6654024231337
15 35 110.043042897948 2.58924806818702
16 37.5 103.665115671164 2.51309371324035
17 40 97.4775743317467 2.43693935829367
18 42.5 91.4804188796959 2.36078500334699
19 45 85.6736493150118 2.28463064840031
20 47.5 80.0572656376944 2.20847629345364
21 50 74.6312678477436 2.13232193850696
22 52.5 69.3956559451595 2.05616758356028
23 55 64.3504299299422 1.98001322861361
24 57.5 59.4955898020915 1.90385887366693
25 60 54.8311355616075 1.82770451872025
26 62.5 50.3570672084903 1.75155016377357
27 65 46.0733847427397 1.6753958088269
28 67.5 41.9800881643558 1.59924145388022
29 70 38.0771774733386 1.52308709893354
30 72.5 34.3646526696881 1.44693274398687
31 75 30.8425137534042 1.37077838904019
32 77.5 27.5107607244871 1.29462403409351
33 80 24.3693935829367 1.21846967914683
34 82.5 21.4184123287529 1.14231532420016
35 85 18.6578169619359 1.06616096925348
36 87.5 16.0876074824855 0.990006614306803
37 90 13.7077838904019 0.913852259360126
38 92.5 11.5183461856849 0.837697904413448
39 95 9.51929436833464 0.761543549466771
40 97.5 7.71062843835106 0.685389194520094
41 100 6.09234839573417 0.609234839573417
42 102.5 4.66445424048398 0.53308048462674
43 105 3.42694597260047 0.456926129680063
44 107.5 2.37982359208366 0.380771774733386
45 110 1.52308709893354 0.304617419786709
46 112.5 0.856736493150118 0.228463064840031
47 115 0.380771774733386 0.152308709893354
48 117.5 0.0951929436833464 0.0761543549466771
49 120 0 -0
50 122.5 0.0951929436833464 -0.0761543549466771
51 125 0.380771774733386 -0.152308709893354
52 127.5 0.856736493150118 -0.228463064840031
53 130 1.52308709893354 -0.304617419786709
54 132.5 2.37982359208366 -0.380771774733386
55 135 3.42694597260047 -0.456926129680063
56 137.5 4.66445424048398 -0.53308048462674
57 140 6.09234839573417 -0.609234839573417
58 142.5 7.71062843835106 -0.685389194520094
59 145 9.51929436833464 -0.761543549466771
60 147.5 11.5183461856849 -0.837697904413448
61 150 13.7077838904019 -0.913852259360126
62 152.5 16.0876074824855 -0.990006614306803
63 155 18.6578169619359 -1.06616096925348
64 157.5 21.4184123287529 -1.14231532420016
65 160 24.3693935829367 -1.21846967914683
66 162.5 27.5107607244871 -1.29462403409351
67 165 30.8425137534042 -1.37077838904019
68 167.5 34.3646526696881 -1.44693274398687
69 170 38.0771774733386 -1.52308709893354
70 172.5 41.9800881643558 -1.59924145388022
71 175 46.0733847427397 -1.6753958088269
72 177.5 50.3570672084903 -1.75155016377357
73 180 54.8311355616075 -1.82770451872025
harmonic_4
N 73 EQ 108.5
1 0 358.603242008408 6.61019800937158
2 2.5 342.268132872346 6.45788929947822
3 5 326.313795511017 6.30558058958487
4 7.5 310.740229924421 6.15327187969151
5 10 295.547436112559 6.00096316979816
6 12.5 280.735414075431 5.84865445990481
7 15 266.304163813035 5.69634575001145
8 17.5 252.253685325373 5.5440370401181
9 20 238.583978612445 5.39172833022474
10 22.5 225.29504367425 5.23941962033139
11 25 212.386880510788 5.08711091043803
12 27.5 199.85948912206 4.93480220054468
13 30 187.712869508065 4.78249349065132
14 32.5 175.947021668803 4.63018478075797
15 35 164.561945604275 4.47787607086462
16 37.5 153.55764131448 4.32556736097126
17 40 142.934108799418 4.17325865107791
18 42.5 132.69134805909 4.02094994118455
19 45 122.829359093496 3.8686412312912
20 47.5 113.348141902634 3.71633252139784
21 50 104.247696486506 3.56402381150449
22 52.5 95.5280228451118 3.41171510161114
23 55 87.1891209784507 3.25940639171778
24 57.5 79.2309908865229 3.10709768182443
25 60 71.6536325693285 2.95478897193107
26 62.5 64.4570460268675 2.80248026203772
27 65 57.6412312591399 2.65017155214436
28 67.5 51.2061882661457 2.49786284225101
29 70 45.1519170478849 2.34555413235766
30 72.5 39.4784176043574 2.1932454224643
31 75 34.1856899355634 2.04093671257095
32 77.5 29.2737340415027 1.88862800267759
33 80 24.7425499221754 1.73631929278424
34 82.5 20.5921375775815 1.58401058289088
35 85 16.822497007721 1.43170187299753
36 87.5 13.4336282125938 1.27939316310418
37 90 10.4255311922001 1.12708445321082
38 92.5 7.79820594653974 0.974775743317467
39 95 5.55165247561276 0.822467033424113
40 97.5 3.68587077941917 0.670158323530759
41 100 2.20086085795897 0.517849613637405
42 102.5 1.09662271123215 0.36554090374405
43 105 0.373156339238718 0.213232193850696
44 107.5 0.0304617419786709 0.0609234839573417
45 110 0.0685389194520094 -0.0913852259360126
46 112.5 0.487387871658734 -0.243693935829367
47 115 1.28700859859884 -0.396002645722721
48 117.5 2.46740110027234 -0.548311355616075
49 120 4.02856537667922 -0.70062006550943
50 122.5 5.97050142781949 -0.852928775402784
51 125 8.29320925369314 -1.00523748529614
52 127.5 10.9966888543002 -1.15754619518949
53 130 14.0809402296406 -1.30985490508285
54 132.5 17.5459633797144 -1.4621636149762
55 135 21.3917583045216 -1.61447232486956
56 137.5 25.6183250040622 -1.76678103476291
57 140 30.2256634783362 -1.91908974465626
58 142.5 35.2137737273435 -2.07139845454962
59 145 40.5826557510843 -2.22370716444297
60 147.5 46.3323095495584 -2.37601587433633
61 150 52.4627351227659 -2.52832458422968
62 152.5 58.9739324707068 -2.68063329412304
63 155 65.8659015933811 -2.83294200401639
64 157.5 73.1386424907887 -2.98525071390974
65 160 80.7921551629298 -3.1375594238031
66 162.5 88.8264396098042 -3.28986813369645
67 165 97.241495831412 -3.44217684358981
68 167.5 106.037323827753 -3.59448555348316
69 170 115.213923598828 -3.74679426337652
70 172.5 124.771295144636 -3.89910297326987
71 175 134.709438465177 -4.05141168316322
72 177.5 145.028353560452 -4.20372039305658
73 180 155.72804043046 -4.35602910294993

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

@ -0,0 +1,89 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 29 23:03:56 202
epsilon: 5e-13
prerequisites: ! |
pair beck
pre_commands: ! ""
post_commands: ! ""
input_file: in.metal
pair_style: beck 8.0
pair_coeff: ! |
* * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
extract: ! ""
natoms: 32
init_vdwl: 1.66849238207407
init_coul: 0
init_stress: ! |2-
6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02
init_forces: ! |2
1 1.3461900394737727e-02 6.5533756999997514e-02 1.4237872442993231e-02
2 -2.2001295058229293e-02 -7.7577892675173676e-02 4.8895381504244245e-02
3 -3.8355321310590842e-02 1.8998901369582208e-01 -4.8534413845491987e-02
4 2.0908397403653120e-02 -9.9066133471829507e-03 -5.2618404621888791e-02
5 5.6008413285742943e-02 1.4266663676059177e-01 3.5487860003475480e-02
6 4.1552391315214640e-02 2.9642295818965540e-02 -6.9640527313145524e-03
7 -6.4155546338495531e-02 8.9301753662287431e-02 -1.0225594492251038e-02
8 -6.8587454530339181e-02 -6.0829072460699019e-02 4.4680192372352157e-02
9 1.4366068084628779e-02 -5.5192739062379342e-02 -2.8199665426874354e-02
10 -3.2697020137945426e-02 -1.4472840833849865e-01 -1.1516072301151395e-01
11 -4.0401272775621749e-02 -5.0402863652537766e-02 4.2969197955886877e-02
12 3.0908680522400853e-02 -8.8120244682990290e-02 -3.9791730348124072e-03
13 -1.8590573722270808e-02 2.4570208793050888e-02 -4.7073683796082830e-02
14 5.6668375025959478e-02 -1.8707912728432311e-02 7.0129358554758631e-02
15 -3.1927218888703902e-02 3.1638289816481119e-02 -2.8162305616276015e-02
16 1.1004228662297498e-01 -9.1784877039153903e-02 3.7455203521200797e-02
17 4.3874110245807819e-02 1.3058123196818050e-01 -1.6078473769521027e-03
18 -1.4775127341828609e-01 -3.5651204509355827e-02 -7.0713632767376855e-02
19 -1.5579381030276077e-01 -8.1556836651658929e-02 3.7492096273267952e-02
20 2.4262148379494725e-02 1.9762082263477969e-02 -3.4093995578969472e-02
21 1.6276229496394426e-01 5.0791551806626443e-02 4.3245302504611970e-03
22 2.9902892016107122e-03 -8.1966958497093984e-02 -1.1772409284568715e-02
23 4.6987757456384310e-02 1.2308546678645645e-01 -8.0566592858748287e-02
24 1.2795842643544919e-01 9.4726039728295089e-02 8.3748527603806494e-02
25 6.9925312569454001e-02 4.2197723376563032e-03 -4.6744098396536010e-02
26 -5.1856965454314494e-02 -1.5105237093212906e-01 1.2862892457220249e-01
27 4.6163842770781172e-02 -4.7145325061707204e-03 -2.0770804982978008e-04
28 1.1137380521941312e-02 5.7570784613877449e-02 7.3702490118429637e-02
29 4.8892659559179465e-02 1.0734409875108311e-01 -3.2134989283157988e-03
30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02
31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02
32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02
run_vdwl: 1.66727313959022
run_coul: 0
run_stress: ! |2-
6.1925536052639654e+00 6.0572952427592908e+00 5.8826299176822126e+00 2.0544339243117685e-01 -2.2313076013814197e-02 -9.0766973890911720e-02
run_forces: ! |2
1 1.0239633039926725e-02 6.5143827450340364e-02 1.3356826483242093e-02
2 -2.2314719471620656e-02 -7.7524048072324103e-02 4.8999120956964244e-02
3 -3.9043356167461310e-02 1.8727112838178461e-01 -5.0358319798713573e-02
4 2.1555032357536419e-02 -9.6560594717705842e-03 -5.2219716189557459e-02
5 5.5684800051774425e-02 1.4098076904655099e-01 3.6430385066003400e-02
6 4.2103920880822591e-02 2.9054969006626474e-02 -8.0777612688504273e-03
7 -6.4964007845713198e-02 9.0824767968312611e-02 -1.1492723622049571e-02
8 -6.9887913442026883e-02 -6.1361833172215080e-02 4.5061146458178193e-02
9 1.5493100590754061e-02 -5.6306897489850329e-02 -2.9234346430697500e-02
10 -3.0007119247408176e-02 -1.4355108862388466e-01 -1.1246502108073943e-01
11 -4.0156583919137311e-02 -5.1238608597329385e-02 4.2111943233834694e-02
12 3.2215137822304681e-02 -8.8013573252647803e-02 -4.0049313931954829e-03
13 -1.9322692597672969e-02 2.3710729929784284e-02 -4.6453771737164938e-02
14 5.7508119494667061e-02 -1.5717550633209541e-02 6.8891636737719267e-02
15 -3.1551853669997326e-02 3.2002272431756511e-02 -2.7508264035627245e-02
16 1.0688913507194681e-01 -9.0842064004416773e-02 3.6419114836833077e-02
17 4.4576981542844771e-02 1.3022472735575572e-01 -7.5802578101500360e-04
18 -1.4789240022198286e-01 -3.4554799550127843e-02 -7.1472575936121843e-02
19 -1.5516657001979403e-01 -8.1733453439229858e-02 3.6527707276003518e-02
20 2.3565107656625076e-02 2.0131835166166397e-02 -3.4090223526710393e-02
21 1.6266310464239428e-01 4.8905845528845679e-02 4.9357147579654733e-03
22 3.9108118507976131e-03 -8.1159765340878515e-02 -1.0833146931204877e-02
23 4.9862133468538940e-02 1.2418637390189499e-01 -7.7818397268800285e-02
24 1.2773306915414476e-01 9.4426377034667608e-02 8.4499929493330947e-02
25 7.0365782722834294e-02 4.4772437383421562e-03 -4.6793954837637514e-02
26 -5.0367468327228382e-02 -1.4927976328251297e-01 1.2849283650241430e-01
27 4.6468158313960936e-02 -4.1893768988097574e-03 -1.3381219210924535e-03
28 1.1447648870047913e-02 5.8175458417239131e-02 7.3359281810092353e-02
29 4.7807507958107280e-02 1.0732101464030744e-01 -1.9887006822288077e-03
30 -4.2515399306546596e-02 -2.9914522212438972e-02 -8.4055981768013960e-02
31 -2.1955842603439347e-02 -1.1661294560481096e-01 7.4709136906302168e-02
32 -1.9494325864999937e-01 -6.5180990351917406e-02 -2.2830796309462689e-02
...

4
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:04:42 202
date_generated: Sat May 30 17:49:16 202
epsilon: 1e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 1.3 299.67 -501.77 679.81
4 1.2 345.00 -691.89 844.60
5 0.97 532.50 -1282.90 2004.76
equilibrium: 1.42 1.1 1.3 1.2 0.97
equilibrium: 5 1.42 1.1 1.3 1.2 0.97
extract: ! |
r0 1
natoms: 29

89
unittest/force-styles/tests/bond-gromos.yaml Normal file
View File

@ -0,0 +1,89 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond gromos
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: gromos
bond_coeff: ! |
1 250.0 1.5
2 300.0 1.1
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 33.7093041764133
init_stress: ! |-
-4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02
init_forces: ! |2
21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01
22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01
23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00
19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01
18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01
20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01
10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01
11 -1.7818228817372153e+00 -4.4137329984761839e+00 -7.2420467152139683e+00
12 1.5224938845640866e+01 6.1282959366358938e+00 -4.9676085232497265e+00
14 1.4807767155725426e+01 -3.0131842763558536e+00 3.8401310014474468e+01
3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01
6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01
7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01
15 1.2940687866756468e+00 -4.9724110207753718e+01 -1.7719912135455040e+01
8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01
9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01
16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02
17 7.5734050702862135e+01 -5.2813661828152831e+01 -2.0092477917307502e+02
5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01
13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00
2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01
1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01
25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01
26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01
run_energy: 13.1412074484263
run_stress: ! |-
-1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02
run_forces: ! |2
21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01
22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01
18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01
20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00
28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01
4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01
10 -1.3241772755205346e+01 4.4240282053918648e+01 -5.7649112996825494e+01
11 7.8455687422309293e+00 1.7885926170222699e+01 3.0155850164259085e+01
12 -4.6654648606411833e+01 -4.0116895201730856e+01 2.2679926982676456e+01
14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01
3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01
6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01
7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02
15 -1.1971963532211141e+00 2.5586651427126576e+01 9.6559136667047980e+00
8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01
9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01
16 6.4628431973822643e+01 -5.3166692485369012e+01 -1.3648600470560012e+02
17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02
5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01
13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01
2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01
1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01
27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00
29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00
24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01
25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01
26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00
...

4
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:04:14 202
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
kappa 1
r0 1

87
unittest/force-styles/tests/bond-harmonic_shift.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond harmonic/shift
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: harmonic/shift
bond_coeff: ! |
1 250.0 1.5 0.3
2 300.0 1.1 0.2
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: -9395.51998238922
init_stress: ! |-
-7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01
init_forces: ! |2
21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
4 6.1130850140538895e+00 -1.7137402321788322e+00 4.3373906657249064e+00
10 3.5674913806075881e+00 -6.0828722901308918e-02 8.1185814129705243e+00
11 -4.5636332327534584e-01 -1.1304523473572239e+00 -1.8548445752633305e+00
12 8.0955995238561869e+00 5.7223807441992296e+00 -4.1798293189786984e+00
14 3.7063325857492910e+00 -7.5418953802275590e-01 9.6117142541018517e+00
3 2.5037344770339772e+01 3.4910360150409417e+01 -5.1162592281775616e+00
6 -2.4888407334367379e+01 2.2638827675677668e+01 -2.2389257308034871e+00
7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
15 3.2224380261183438e-01 -1.2382097860500101e+01 -4.4125412244471702e+00
8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
16 -1.6831242227552075e+01 1.5173590130313126e+01 2.7135709207754747e+01
17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01
5 -1.5475707880336416e+00 -2.3781976122110442e+00 7.9020953657255069e+00
13 -1.4063875655071746e+01 5.5635239501827547e+00 2.6433153496058226e-01
2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00
25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00
26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01
run_energy: -9397.43390320649
run_stress: ! |-
-3.2135965399593786e+01 -7.1712422470372175e+01 -6.6410824318688370e+01 4.8250446554134818e-01 1.6236760434270046e+01 -1.9287995276173849e+01
run_forces: ! |2
21 -2.4947171840915869e+00 -1.8301499314042944e+00 3.0384167705842424e+00
22 -1.2708061166290454e+00 -3.3104329489702544e-01 -1.9230876962606467e+00
23 3.7655233007206323e+00 2.1611932263013198e+00 -1.1153290743235955e+00
19 -5.5501142419144456e-01 -3.6536974680872897e-01 -6.5214259764664040e-01
18 1.2483325913879641e+01 1.3063074718773587e+01 -6.8971702953266796e+00
20 -1.1928314489688196e+01 -1.2697704971964857e+01 7.5493128929733198e+00
28 -3.6996573174115897e+00 1.5606345314733694e+00 -2.4509265379052949e+00
4 6.4883836353693614e+00 -1.6580826170131322e+00 4.6789938008736822e+00
10 5.4141058584997337e+00 -8.2177175323518785e+00 -9.0221872460218067e-01
11 1.6587182557942972e+00 4.0833237391465227e+00 6.7013831495489802e+00
12 1.4950243745263418e+00 -1.3750049399115731e+00 -6.4943897563532076e+00
14 3.7558931325819436e+00 -6.1391854698194925e-01 9.6578452130228385e+00
3 1.7591417673398869e+01 1.9974572902366241e+01 -5.2938363024210489e-01
6 -1.5298295745114787e+01 1.3297233666849420e+01 -5.6122469344678159e+00
7 -5.6626354749956487e-01 2.6604061701082107e+00 1.2589796077359727e+01
15 1.8469192724602471e-01 -3.7589971090602265e+00 -1.4254584195655271e+00
8 3.1109983094295672e+00 -2.6023086908380129e+00 1.8890835228038811e+00
9 -3.5980989606644316e-02 -3.7784851407867907e-02 -1.5911800847063576e-01
16 -9.4528554729905565e+00 1.0591392580933361e+01 5.3139438097173288e+00
17 4.7961994375148027e+00 -3.3975778108317285e+00 -1.2846781500159452e+01
5 2.0724239441280182e-01 3.2148168257803839e-01 -1.0297810237500977e+00
13 -8.2274450538027200e+00 3.1013790514156261e+00 1.2406141038380615e-01
2 -4.4914443059403117e+00 -3.8282418798639273e+00 5.0392721591329028e+00
1 -6.6303898838191584e+00 -2.8540155815137123e+01 -1.6995001145232127e+01
27 2.5775039024618946e+00 -2.8811820695598049e+00 2.1511068222696847e+00
29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01
24 4.8856830027728240e+00 -9.4469527796070771e+00 7.4808498283266793e+00
25 -9.7142716248063898e+00 1.3432566023937309e+00 -8.1922635057573245e+00
26 4.8285886220335659e+00 8.1036961772133456e+00 7.1141367743064510e-01
...

87
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond harmonic/shift/cut
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: harmonic/shift/cut
bond_coeff: ! |
1 250.0 1.5 0.3
2 300.0 1.1 0.2
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
...

4
unittest/force-styles/tests/bond-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:04:30 202
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -16,7 +16,7 @@ bond_coeff: ! |
3 morse 7000.0 0.2 1.3
4 harmonic 650.0 1.2
5 harmonic 450.0 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.63957309438403

87
unittest/force-styles/tests/bond-mm3.yaml Normal file
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@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond mm3
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: mm3
bond_coeff: ! |
1 250.0 1.5
2 300.0 1.1
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.24726500827314
init_stress: ! |-
-6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01
init_forces: ! |2
21 -1.4298648352211329e+00 6.0802779174934185e-01 -7.2642841694925702e+00
22 4.0973173818049755e+00 9.9294609109948218e-01 6.4282343625618310e+00
23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01
19 1.1507368078452952e+01 7.3617902723860480e+00 1.3940838035894327e+01
18 -8.0889884232962093e+00 -3.7249771505613576e+00 -1.6246588102749485e+01
20 -3.4183796551567429e+00 -3.6368131218246904e+00 2.3057500668551558e+00
28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01
4 4.7590493225677051e+00 -1.3341503139998367e+00 3.3766676010515622e+00
10 5.5237317592864095e+00 -1.4538715707813226e+00 9.1529038706241561e+00
11 -3.7391625482079921e-01 -9.2622366088381425e-01 -1.5197464421098641e+00
12 4.7443487040034613e+00 3.2042112364503437e+00 -2.4507567288527770e+00
14 2.8464332543869242e+00 -5.7921142570768136e-01 7.3817183028136863e+00
3 2.4331718482940477e+01 2.1473456442054506e+01 -8.1238429851626286e+00
6 -2.7693288259995139e+01 2.5326226918417138e+01 -1.6446508394277144e+00
7 -1.6390160832019315e-01 8.4070128118996990e-01 4.1942538321917260e+00
15 2.4391908802151535e-01 -9.3724999315640005e+00 -3.3400270931539935e+00
8 1.3911854203859278e+01 -1.3632650227438043e+01 3.8988952139230091e+00
9 7.5447227970366770e-01 8.1261293447513916e-01 3.3388012916584109e+00
16 -1.6728029667347890e+01 1.6099969835990809e+01 2.1772175258901093e+01
17 1.1386713351421182e+01 -7.9406029744206466e+00 -3.0209302743065123e+01
5 -1.3091012089486189e+00 -2.0117343861342767e+00 6.6844390424573357e+00
13 -1.0537967082602805e+01 4.1687109363168720e+00 1.9806183463403768e-01
2 -8.7910816163799019e+00 -7.2343815845818451e+00 1.0346852557661681e+01
1 -2.9049547477752711e+00 -2.7440563509383303e+01 -2.3056441974144597e+01
27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00
29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00
24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00
25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00
26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01
run_energy: 2.7840031733222
run_stress: ! |-
-3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01
run_forces: ! |2
21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00
22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00
23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00
19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02
18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00
20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00
28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00
4 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00
10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00
11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00
12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00
14 3.3460034675656578e+00 -5.5270997101370589e-01 8.6260386304488001e+00
3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00
6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00
7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01
15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00
8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00
9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01
16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00
17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01
5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01
13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01
2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00
1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01
27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00
29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01
24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00
25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00
26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01
...

4
unittest/force-styles/tests/bond-morse.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:04:25 202
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 7000.0 0.2 1.3
4 7500.0 0.4 1.2
5 7000.0 0.3 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
r0 1
natoms: 29

87
unittest/force-styles/tests/bond-nonlinear.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond nonlinear
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: nonlinear
bond_coeff: ! |
1 250.0 1.5 1.6
2 300.0 1.1 1.4
3 350.0 1.3 2.0
4 650.0 1.2 1.4
5 450.0 1.0 1.1
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 1.94517280328209
init_stress: ! |-
-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
init_forces: ! |2
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00
10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00
11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01
12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00
14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01
17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00
25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00
26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01
run_energy: 1.60221401500865
run_stress: ! |-
-1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00
run_forces: ! |2
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01
19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00
10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01
11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00
12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00
14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00
17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00
25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00
26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01
...

87
unittest/force-styles/tests/bond-table_linear.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: table linear 1000
bond_coeff: ! |
1 ${input_dir}/bond_table.txt harmonic_1
2 ${input_dir}/bond_table.txt harmonic_2
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.83475893645922
init_stress: ! |-
-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
init_forces: ! |2
21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00
10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01
11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00
12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00
14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00
3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00
8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01
17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01
5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00
25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01
run_energy: 2.86713114422879
run_stress: ! |-
-3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01
run_forces: ! |2
21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00
10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00
11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00
12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00
14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00
3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00
17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01
5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00
25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00
26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01
...

87
unittest/force-styles/tests/bond-table_spline.yaml Normal file
View File

@ -0,0 +1,87 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:26 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
bond table
pre_commands: ! ""
post_commands: ! ""
input_file: in.fourmol
bond_style: table spline 1000
bond_coeff: ! |
1 ${input_dir}/bond_table.txt harmonic_1
2 ${input_dir}/bond_table.txt harmonic_2
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.78937402460163
init_stress: ! |-
-7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01
init_forces: ! |2
21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00
22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00
23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01
19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01
18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00
10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01
11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00
12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00
14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00
3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00
6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00
7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00
15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00
8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00
9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00
16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01
17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01
5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00
13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00
25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01
run_energy: 2.83684860023792
run_stress: ! |-
-3.8845087273850957e+01 -8.1129831334566575e+01 -7.2148686127808588e+01 6.0616019784095654e+00 1.8209147944267901e+01 -1.9550003899165077e+01
run_forces: ! |2
21 -2.4947171840910114e+00 -1.8301499314039718e+00 3.0384167705841412e+00
22 -1.2708061166290840e+00 -3.3104329489703554e-01 -1.9230876962607073e+00
23 3.7655233007200954e+00 2.1611932263010072e+00 -1.1153290743234341e+00
19 -5.5501142419161198e-01 -3.6536974680883894e-01 -6.5214259764683702e-01
18 1.2483325913879574e+01 1.3063074718773453e+01 -6.8971702953263421e+00
20 -1.1928314489687962e+01 -1.2697704971964615e+01 7.5493128929731794e+00
28 -3.6996573174115563e+00 1.5606345314733534e+00 -2.4509265379052709e+00
4 6.5221791595534153e+00 -1.6768327218218488e+00 4.6889272682171956e+00
10 7.8293718314630532e+00 -8.8088917119363170e+00 2.0632944300250675e+00
11 1.4289449452623233e+00 3.5030228307398139e+00 5.7585599973743271e+00
12 7.1036941682038046e-01 -1.9280521841878357e+00 -4.9989138600627943e+00
14 3.4610701659581808e+00 -5.7128292881946285e-01 8.9192549102563650e+00
3 2.2021680087835179e+01 1.6602219779537208e+01 -3.5830697224642041e+00
6 -1.8635662486160726e+01 1.6654550461257418e+01 -4.0511489699437710e+00
7 -6.6385724496940923e-01 3.0468914215288043e+00 1.4336157841117572e+01
15 1.9839135771649502e-01 -4.0967296313789250e+00 -1.5505984773686587e+00
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861579e+00
9 -4.0546571195019546e-02 -4.2574614866441970e-02 -1.7930016735312537e-01
16 -1.1166321863120551e+01 1.3119964300694386e+01 3.1795412792232600e+00
17 4.9397320214753666e+00 -3.4941707018828496e+00 -1.3257562782907215e+01
5 1.0214635110190066e-01 1.5611943221362445e-01 -5.0323627147819949e-01
13 -8.1055792591230347e+00 3.0496276199865506e+00 1.2620656378367839e-01
2 -4.4977044304335196e+00 -3.8337728675435252e+00 5.0461421358705776e+00
1 -6.8241653268561349e+00 -2.9318562716155551e+01 -1.7288842008476234e+01
27 2.5775039024616855e+00 -2.8811820695599959e+00 2.1511068222696141e+00
29 1.1221534149498709e+00 1.3205475380866423e+00 2.9981971563565696e-01
24 4.8856830027728533e+00 -9.4469527796075567e+00 7.4808498283268863e+00
25 -9.7142716248066847e+00 1.3432566023937711e+00 -8.1922635057575697e+00
26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01
...

4
unittest/force-styles/tests/bond-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 22:03:25 202
date_generated: Sat May 30 17:49:16 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 1.3
4 1.2
5 1.0
equilibrium: 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
r0 1
natoms: 29

525
unittest/force-styles/tests/bond_table.txt Normal file
View File

@ -0,0 +1,525 @@
# Bond potential harmonic for bond type 1: i,r,energy,force
harmonic_1
N 100 FP 500 500 EQ 1.5
1 0.1 490 700
2 0.150505050505051 455.284154678094 674.747474747475
3 0.201010101010101 421.843689419447 649.494949494949
4 0.251515151515152 389.678604224059 624.242424242424
5 0.302020202020202 358.788899091929 598.989898989899
6 0.352525252525253 329.174574023059 573.737373737374
7 0.403030303030303 300.835629017447 548.484848484848
8 0.453535353535354 273.772064075094 523.232323232323
9 0.504040404040404 247.983879196 497.979797979798
10 0.554545454545455 223.471074380165 472.727272727273
11 0.605050505050505 200.233649627589 447.474747474747
12 0.655555555555556 178.271604938272 422.222222222222
13 0.706060606060606 157.584940312213 396.969696969697
14 0.756565656565657 138.173655749413 371.717171717172
15 0.807070707070707 120.037751249872 346.464646464646
16 0.857575757575758 103.17722681359 321.212121212121
17 0.908080808080808 87.5920824405673 295.959595959596
18 0.958585858585859 73.282318130803 270.707070707071
19 1.00909090909091 60.2479338842975 245.454545454545
20 1.05959595959596 48.4889297010509 220.20202020202
21 1.11010101010101 38.0053055810631 194.949494949495
22 1.16060606060606 28.7970615243342 169.69696969697
23 1.21111111111111 20.8641975308642 144.444444444444
24 1.26161616161616 14.206713600653 119.191919191919
25 1.31212121212121 8.82460973370063 93.9393939393939
26 1.36262626262626 4.71788593000714 68.6868686868687
27 1.41313131313131 1.88654218957249 43.4343434343434
28 1.46363636363636 0.330578512396694 18.1818181818182
29 1.51414141414141 0.0499948984797476 -7.07070707070712
30 1.56464646464646 1.04479134782165 -32.3232323232323
31 1.61515151515152 3.31496786042241 -57.5757575757576
32 1.66565656565657 6.86052443628201 -82.8282828282828
33 1.71616161616162 11.6814610754005 -108.080808080808
34 1.76666666666667 17.7777777777778 -133.333333333333
35 1.81717171717172 25.1494745434139 -158.585858585859
36 1.86767676767677 33.796551372309 -183.838383838384
37 1.91818181818182 43.7190082644628 -209.090909090909
38 1.96868686868687 54.9168452198756 -234.343434343434
39 2.01919191919192 67.3900622385471 -259.59595959596
40 2.06969696969697 81.1386593204775 -284.848484848485
41 2.12020202020202 96.1626364656668 -310.10101010101
42 2.17070707070707 112.461993674115 -335.353535353535
43 2.22121212121212 130.036730945822 -360.606060606061
44 2.27171717171717 148.886848280788 -385.858585858586
45 2.32222222222222 169.012345679012 -411.111111111111
46 2.37272727272727 190.413223140496 -436.363636363636
47 2.42323232323232 213.089480665238 -461.616161616162
48 2.47373737373737 237.041118253239 -486.868686868687
49 2.52424242424242 262.2681359045 -512.121212121212
50 2.57474747474748 288.770533619019 -537.373737373738
51 2.62525252525253 316.548311396796 -562.626262626263
52 2.67575757575758 345.601469237833 -587.878787878788
53 2.72626262626263 375.930007142128 -613.131313131313
54 2.77676767676768 407.533925109683 -638.383838383838
55 2.82727272727273 440.413223140496 -663.636363636364
56 2.87777777777778 474.567901234568 -688.888888888889
57 2.92828282828283 509.997959391899 -714.141414141414
58 2.97878787878788 546.703397612489 -739.393939393939
59 3.02929292929293 584.684215896337 -764.646464646465
60 3.07979797979798 623.940414243444 -789.89898989899
61 3.13030303030303 664.471992653811 -815.151515151515
62 3.18080808080808 706.278951127436 -840.404040404041
63 3.23131313131313 749.36128966432 -865.656565656566
64 3.28181818181818 793.719008264463 -890.909090909091
65 3.33232323232323 839.352106927864 -916.161616161616
66 3.38282828282828 886.260585654525 -941.414141414141
67 3.43333333333333 934.444444444445 -966.666666666667
68 3.48383838383838 983.903683297623 -991.919191919192
69 3.53434343434343 1034.63830221406 -1017.17171717172
70 3.58484848484848 1086.64830119376 -1042.42424242424
71 3.63535353535354 1139.93368023671 -1067.67676767677
72 3.68585858585859 1194.49443934292 -1092.92929292929
73 3.73636363636364 1250.3305785124 -1118.18181818182
74 3.78686868686869 1307.44209774513 -1143.43434343434
75 3.83737373737374 1365.82899704112 -1168.68686868687
76 3.88787878787879 1425.49127640037 -1193.93939393939
77 3.93838383838384 1486.42893582288 -1219.19191919192
78 3.98888888888889 1548.64197530864 -1244.44444444444
79 4.03939393939394 1612.13039485767 -1269.69696969697
80 4.08989898989899 1676.89419446995 -1294.94949494949
81 4.14040404040404 1742.9333741455 -1320.20202020202
82 4.19090909090909 1810.2479338843 -1345.45454545455
83 4.24141414141414 1878.83787368636 -1370.70707070707
84 4.29191919191919 1948.70319355168 -1395.9595959596
85 4.34242424242424 2019.84389348026 -1421.21212121212
86 4.39292929292929 2092.25997347209 -1446.46464646465
87 4.44343434343434 2165.95143352719 -1471.71717171717
88 4.49393939393939 2240.91827364555 -1496.9696969697
89 4.54444444444444 2317.16049382716 -1522.22222222222
90 4.59494949494949 2394.67809407203 -1547.47474747475
91 4.64545454545454 2473.47107438016 -1572.72727272727
92 4.6959595959596 2553.53943475156 -1597.9797979798
93 4.74646464646465 2634.8831751862 -1623.23232323232
94 4.7969696969697 2717.50229568411 -1648.48484848485
95 4.84747474747475 2801.39679624528 -1673.73737373737
96 4.8979797979798 2886.56667686971 -1698.9898989899
97 4.94848484848485 2973.01193755739 -1724.24242424242
98 4.9989898989899 3060.73257830833 -1749.49494949495
99 5.04949494949495 3149.72859912254 -1774.74747474747
100 5.1 3240 -1800
# Bond potential harmonic for bond type 2: i,r,energy,force
harmonic_2
N 100 FP 600 600 EQ 1.1
1 0.1 300 600
2 0.150505050505051 270.462197734925 569.69696969697
3 0.201010101010101 242.454851545761 539.393939393939
4 0.251515151515152 215.977961432507 509.090909090909
5 0.302020202020202 191.031527395164 478.787878787879
6 0.352525252525253 167.615549433731 448.484848484848
7 0.403030303030303 145.730027548209 418.181818181818
8 0.453535353535354 125.374961738598 387.878787878788
9 0.504040404040404 106.550352004897 357.575757575758
10 0.554545454545455 89.2561983471075 327.272727272727
11 0.605050505050505 73.4925007652281 296.969696969697
12 0.655555555555556 59.2592592592593 266.666666666667
13 0.706060606060606 46.5564738292011 236.363636363636
14 0.756565656565657 35.3841444750536 206.060606060606
15 0.807070707070707 25.7422711968167 175.757575757576
16 0.857575757575758 17.6308539944904 145.454545454546
17 0.908080808080808 11.0498928680747 115.151515151515
18 0.958585858585859 5.99938781756965 84.8484848484849
19 1.00909090909091 2.47933884297521 54.5454545454546
20 1.05959595959596 0.4897459442914 24.2424242424243
21 1.11010101010101 0.0306091215182128 -6.0606060606061
22 1.16060606060606 1.10192837465565 -36.3636363636363
23 1.21111111111111 3.70370370370371 -66.6666666666667
24 1.26161616161616 7.83593510866237 -96.9696969696969
25 1.31212121212121 13.4986225895317 -127.272727272727
26 1.36262626262626 20.6917661463116 -157.575757575758
27 1.41313131313131 29.4153657790021 -187.878787878788
28 1.46363636363636 39.6694214876033 -218.181818181818
29 1.51414141414141 51.4539332721151 -248.484848484848
30 1.56464646464646 64.7689011325375 -278.787878787879
31 1.61515151515152 79.6143250688705 -309.090909090909
32 1.66565656565657 95.9902050811141 -339.393939393939
33 1.71616161616162 113.896541169268 -369.69696969697
34 1.76666666666667 133.333333333333 -400
35 1.81717171717172 154.300581573309 -430.30303030303
36 1.86767676767677 176.798285889195 -460.606060606061
37 1.91818181818182 200.826446280992 -490.909090909091
38 1.96868686868687 226.385062748699 -521.212121212121
39 2.01919191919192 253.474135292317 -551.515151515152
40 2.06969696969697 282.093663911846 -581.818181818182
41 2.12020202020202 312.243648607285 -612.121212121212
42 2.17070707070707 343.924089378635 -642.424242424242
43 2.22121212121212 377.134986225895 -672.727272727273
44 2.27171717171717 411.876339149066 -703.030303030303
45 2.32222222222222 448.148148148148 -733.333333333333
46 2.37272727272727 485.95041322314 -763.636363636363
47 2.42323232323232 525.283134374043 -793.939393939394
48 2.47373737373737 566.146311600857 -824.242424242424
49 2.52424242424242 608.539944903581 -854.545454545455
50 2.57474747474748 652.464034282216 -884.848484848485
51 2.62525252525253 697.918579736761 -915.151515151515
52 2.67575757575758 744.903581267218 -945.454545454545
53 2.72626262626263 793.419038873584 -975.757575757576
54 2.77676767676768 843.464952555862 -1006.06060606061
55 2.82727272727273 895.041322314049 -1036.36363636364
56 2.87777777777778 948.148148148148 -1066.66666666667
57 2.92828282828283 1002.78543005816 -1096.9696969697
58 2.97878787878788 1058.95316804408 -1127.27272727273
59 3.02929292929293 1116.65136210591 -1157.57575757576
60 3.07979797979798 1175.88001224365 -1187.87878787879
61 3.13030303030303 1236.6391184573 -1218.18181818182
62 3.18080808080808 1298.92868074686 -1248.48484848485
63 3.23131313131313 1362.74869911234 -1278.78787878788
64 3.28181818181818 1428.09917355372 -1309.09090909091
65 3.33232323232323 1494.98010407101 -1339.39393939394
66 3.38282828282828 1563.39149066422 -1369.69696969697
67 3.43333333333333 1633.33333333333 -1400
68 3.48383838383838 1704.80563207836 -1430.30303030303
69 3.53434343434343 1777.8083868993 -1460.60606060606
70 3.58484848484848 1852.34159779614 -1490.90909090909
71 3.63535353535354 1928.4052647689 -1521.21212121212
72 3.68585858585859 2005.99938781757 -1551.51515151515
73 3.73636363636364 2085.12396694215 -1581.81818181818
74 3.78686868686869 2165.77900214264 -1612.12121212121
75 3.83737373737374 2247.96449341904 -1642.42424242424
76 3.88787878787879 2331.68044077135 -1672.72727272727
77 3.93838383838384 2416.92684419957 -1703.0303030303
78 3.98888888888889 2503.7037037037 -1733.33333333333
79 4.03939393939394 2592.01101928375 -1763.63636363636
80 4.08989898989899 2681.8487909397 -1793.93939393939
81 4.14040404040404 2773.21701867156 -1824.24242424242
82 4.19090909090909 2866.11570247934 -1854.54545454545
83 4.24141414141414 2960.54484236302 -1884.84848484848
84 4.29191919191919 3056.50443832262 -1915.15151515152
85 4.34242424242424 3153.99449035813 -1945.45454545455
86 4.39292929292929 3253.01499846954 -1975.75757575758
87 4.44343434343434 3353.56596265687 -2006.06060606061
88 4.49393939393939 3455.64738292011 -2036.36363636364
89 4.54444444444444 3559.25925925926 -2066.66666666667
90 4.59494949494949 3664.40159167432 -2096.9696969697
91 4.64545454545454 3771.07438016529 -2127.27272727273
92 4.6959595959596 3879.27762473217 -2157.57575757576
93 4.74646464646465 3989.01132537496 -2187.87878787879
94 4.7969696969697 4100.27548209366 -2218.18181818182
95 4.84747474747475 4213.07009488827 -2248.48484848485
96 4.8979797979798 4327.3951637588 -2278.78787878788
97 4.94848484848485 4443.25068870523 -2309.09090909091
98 4.9989898989899 4560.63666972758 -2339.39393939394
99 5.04949494949495 4679.55310682583 -2369.69696969697
100 5.1 4800 -2400
# Bond potential harmonic for bond type 3: i,r,energy,force
harmonic_3
N 100 EQ 1.3
1 0.1 504 840
2 0.150505050505051 462.468523620039 804.646464646465
3 0.201010101010101 422.72257932864 769.292929292929
4 0.251515151515152 384.762167125804 733.939393939394
5 0.302020202020202 348.587287011529 698.585858585859
6 0.352525252525253 314.197938985818 663.232323232323
7 0.403030303030303 281.594123048669 627.878787878788
8 0.453535353535354 250.775839200082 592.525252525253
9 0.504040404040404 221.743087440057 557.171717171717
10 0.554545454545455 194.495867768595 521.818181818182
11 0.605050505050505 169.034180185695 486.464646464646
12 0.655555555555556 145.358024691358 451.111111111111
13 0.706060606060606 123.467401285583 415.757575757576
14 0.756565656565657 103.362309968371 380.40404040404
15 0.807070707070707 85.0427507397205 345.050505050505
16 0.857575757575758 68.5087235996327 309.69696969697
17 0.908080808080808 53.7602285481074 274.343434343434
18 0.958585858585859 40.7972655851444 238.989898989899
19 1.00909090909091 29.6198347107438 203.636363636364
20 1.05959595959596 20.2279359249056 168.282828282828
21 1.11010101010101 12.6215692276298 132.929292929293
22 1.16060606060606 6.80073461891644 97.5757575757576
23 1.21111111111111 2.76543209876543 62.2222222222222
24 1.26161616161616 0.515661667176819 26.8686868686869
25 1.31212121212121 0.0514233241505975 -8.48484848484854
26 1.36262626262626 1.37271706968676 -43.8383838383838
27 1.41313131313131 4.47954290378533 -79.1919191919192
28 1.46363636363636 9.37190082644628 -114.545454545455
29 1.51414141414141 16.0497908376696 -149.89898989899
30 1.56464646464646 24.5132129374554 -185.252525252525
31 1.61515151515152 34.7621671258035 -220.606060606061
32 1.66565656565657 46.796653402714 -255.959595959596
33 1.71616161616162 60.6166717681869 -291.313131313131
34 1.76666666666667 76.2222222222223 -326.666666666667
35 1.81717171717172 93.6133047648199 -362.020202020202
36 1.86767676767677 112.78991939598 -397.373737373737
37 1.91818181818182 133.752066115702 -432.727272727273
38 1.96868686868687 156.499744923987 -468.080808080808
39 2.01919191919192 181.032955820835 -503.434343434343
40 2.06969696969697 207.351698806244 -538.787878787879
41 2.12020202020202 235.455973880216 -574.141414141414
42 2.17070707070707 265.345781042751 -609.494949494949
43 2.22121212121212 297.021120293848 -644.848484848485
44 2.27171717171717 330.481991633507 -680.20202020202
45 2.32222222222222 365.728395061729 -715.555555555556
46 2.37272727272727 402.760330578512 -750.909090909091
47 2.42323232323232 441.577798183859 -786.262626262626
48 2.47373737373737 482.180797877768 -821.616161616162
49 2.52424242424242 524.569329660239 -856.969696969697
50 2.57474747474748 568.743393531273 -892.323232323232
51 2.62525252525253 614.702989490868 -927.676767676768
52 2.67575757575758 662.448117539027 -963.030303030303
53 2.72626262626263 711.978777675747 -998.383838383839
54 2.77676767676768 763.294969901031 -1033.73737373737
55 2.82727272727273 816.396694214876 -1069.09090909091
56 2.87777777777778 871.283950617284 -1104.44444444444
57 2.92828282828283 927.956739108254 -1139.79797979798
58 2.97878787878788 986.415059687787 -1175.15151515152
59 3.02929292929293 1046.65891235588 -1210.50505050505
60 3.07979797979798 1108.68829711254 -1245.85858585859
61 3.13030303030303 1172.50321395776 -1281.21212121212
62 3.18080808080808 1238.10366289154 -1316.56565656566
63 3.23131313131313 1305.48964391389 -1351.91919191919
64 3.28181818181818 1374.66115702479 -1387.27272727273
65 3.33232323232323 1445.61820222426 -1422.62626262626
66 3.38282828282828 1518.36077951229 -1457.9797979798
67 3.43333333333333 1592.88888888889 -1493.33333333333
68 3.48383838383838 1669.20253035405 -1528.68686868687
69 3.53434343434343 1747.30170390776 -1564.0404040404
70 3.58484848484848 1827.18640955005 -1599.39393939394
71 3.63535353535354 1908.85664728089 -1634.74747474747
72 3.68585858585859 1992.3124171003 -1670.10101010101
73 3.73636363636364 2077.55371900826 -1705.45454545455
74 3.78686868686869 2164.5805530048 -1740.80808080808
75 3.83737373737374 2253.39291908989 -1776.16161616162
76 3.88787878787879 2343.99081726354 -1811.51515151515
77 3.93838383838384 2436.37424752576 -1846.86868686869
78 3.98888888888889 2530.54320987654 -1882.22222222222
79 4.03939393939394 2626.49770431589 -1917.57575757576
80 4.08989898989899 2724.23773084379 -1952.92929292929
81 4.14040404040404 2823.76328946026 -1988.28282828283
82 4.19090909090909 2925.07438016529 -2023.63636363636
83 4.24141414141414 3028.17100295888 -2058.9898989899
84 4.29191919191919 3133.05315784104 -2094.34343434343
85 4.34242424242424 3239.72084481175 -2129.69696969697
86 4.39292929292929 3348.17406387103 -2165.05050505051
87 4.44343434343434 3458.41281501887 -2200.40404040404
88 4.49393939393939 3570.43709825528 -2235.75757575758
89 4.54444444444444 3684.24691358025 -2271.11111111111
90 4.59494949494949 3799.84226099378 -2306.46464646465
91 4.64545454545454 3917.22314049587 -2341.81818181818
92 4.6959595959596 4036.38955208652 -2377.17171717172
93 4.74646464646465 4157.34149576574 -2412.52525252525
94 4.7969696969697 4280.07897153352 -2447.87878787879
95 4.84747474747475 4404.60197938986 -2483.23232323232
96 4.8979797979798 4530.91051933476 -2518.58585858586
97 4.94848484848485 4659.00459136823 -2553.93939393939
98 4.9989898989899 4788.88419549025 -2589.29292929293
99 5.04949494949495 4920.54933170085 -2624.64646464646
100 5.1 5054 -2660
# Bond potential harmonic for bond type 4: i,r,energy,force
harmonic_4
N 100 EQ 1.2
1 0.1 786.5 1430
2 0.150505050505051 715.935771860014 1364.34343434343
3 0.201010101010101 648.687531884501 1298.68686868687
4 0.251515151515152 584.755280073462 1233.0303030303
5 0.302020202020202 524.139016426895 1167.37373737374
6 0.352525252525253 466.838740944801 1101.71717171717
7 0.403030303030303 412.854453627181 1036.06060606061
8 0.453535353535354 362.186154474033 970.40404040404
9 0.504040404040404 314.833843485359 904.747474747475
10 0.554545454545455 270.797520661157 839.090909090909
11 0.605050505050505 230.077186001428 773.434343434344
12 0.655555555555556 192.672839506173 707.777777777778
13 0.706060606060606 158.58448117539 642.121212121212
14 0.756565656565657 127.812111009081 576.464646464646
15 0.807070707070707 100.355729007244 510.808080808081
16 0.857575757575758 76.2153351698806 445.151515151515
17 0.908080808080808 55.3909294969901 379.494949494949
18 0.958585858585859 37.8825119885726 313.838383838384
19 1.00909090909091 23.6900826446281 248.181818181818
20 1.05959595959596 12.8136414651566 182.525252525252
21 1.11010101010101 5.25318845015812 116.868686868687
22 1.16060606060606 1.00872359963269 51.2121212121211
23 1.21111111111111 0.0802469135802495 -14.4444444444447
24 1.26161616161616 2.46775839200082 -80.1010101010102
25 1.31212121212121 8.17125803489442 -145.757575757576
26 1.36262626262626 17.190745842261 -211.414141414141
27 1.41313131313131 29.5262218141006 -277.070707070707
28 1.46363636363636 45.1776859504132 -342.727272727273
29 1.51414141414141 64.1451382511989 -408.383838383839
30 1.56464646464646 86.4285787164575 -474.040404040404
31 1.61515151515152 112.028007346189 -539.69696969697
32 1.66565656565657 140.943424140394 -605.353535353535
33 1.71616161616162 173.174829099072 -671.010101010101
34 1.76666666666667 208.722222222222 -736.666666666667
35 1.81717171717172 247.585603509846 -802.323232323232
36 1.86767676767677 289.764972961943 -867.979797979798
37 1.91818181818182 335.260330578512 -933.636363636364
38 1.96868686868687 384.071676359555 -999.29292929293
39 2.01919191919192 436.199010305071 -1064.94949494949
40 2.06969696969697 491.64233241506 -1130.60606060606
41 2.12020202020202 550.401642689522 -1196.26262626263
42 2.17070707070707 612.476941128456 -1261.91919191919
43 2.22121212121212 677.868227731864 -1327.57575757576
44 2.27171717171717 746.575502499745 -1393.23232323232
45 2.32222222222222 818.598765432099 -1458.88888888889
46 2.37272727272727 893.938016528925 -1524.54545454545
47 2.42323232323232 972.593255790225 -1590.20202020202
48 2.47373737373737 1054.564483216 -1655.85858585859
49 2.52424242424242 1139.85169880624 -1721.51515151515
50 2.57474747474748 1228.45490256096 -1787.17171717172
51 2.62525252525253 1320.37409448016 -1852.82828282828
52 2.67575757575758 1415.60927456382 -1918.48484848485
53 2.72626262626263 1514.16044281196 -1984.14141414141
54 2.77676767676768 1616.02759922457 -2049.79797979798
55 2.82727272727273 1721.21074380165 -2115.45454545455
56 2.87777777777778 1829.70987654321 -2181.11111111111
57 2.92828282828283 1941.52499744924 -2246.76767676768
58 2.97878787878788 2056.65610651974 -2312.42424242424
59 3.02929292929293 2175.10320375472 -2378.08080808081
60 3.07979797979798 2296.86628915417 -2443.73737373737
61 3.13030303030303 2421.94536271809 -2509.39393939394
62 3.18080808080808 2550.34042444649 -2575.05050505051
63 3.23131313131313 2682.05147433935 -2640.70707070707
64 3.28181818181818 2817.07851239669 -2706.36363636364
65 3.33232323232323 2955.42153861851 -2772.0202020202
66 3.38282828282828 3097.0805530048 -2837.67676767677
67 3.43333333333333 3242.05555555556 -2903.33333333333
68 3.48383838383838 3390.34654627079 -2968.9898989899
69 3.53434343434343 3541.9535251505 -3034.64646464647
70 3.58484848484848 3696.87649219467 -3100.30303030303
71 3.63535353535354 3855.11544740333 -3165.9595959596
72 3.68585858585859 4016.67039077645 -3231.61616161616
73 3.73636363636364 4181.54132231405 -3297.27272727273
74 3.78686868686869 4349.72824201612 -3362.92929292929
75 3.83737373737374 4521.23114988266 -3428.58585858586
76 3.88787878787879 4696.05004591368 -3494.24242424242
77 3.93838383838384 4874.18493010917 -3559.89898989899
78 3.98888888888889 5055.63580246914 -3625.55555555556
79 4.03939393939394 5240.40266299357 -3691.21212121212
80 4.08989898989899 5428.48551168248 -3756.86868686869
81 4.14040404040404 5619.88434853586 -3822.52525252525
82 4.19090909090909 5814.59917355372 -3888.18181818182
83 4.24141414141414 6012.62998673604 -3953.83838383838
84 4.29191919191919 6213.97678808285 -4019.49494949495
85 4.34242424242424 6418.63957759412 -4085.15151515151
86 4.39292929292929 6626.61835526987 -4150.80808080808
87 4.44343434343434 6837.91312111009 -4216.46464646465
88 4.49393939393939 7052.52387511478 -4282.12121212121
89 4.54444444444444 7270.45061728395 -4347.77777777778
90 4.59494949494949 7491.69334761759 -4413.43434343434
91 4.64545454545454 7716.2520661157 -4479.09090909091
92 4.6959595959596 7944.12677277829 -4544.74747474747
93 4.74646464646465 8175.31746760534 -4610.40404040404
94 4.7969696969697 8409.82415059688 -4676.06060606061
95 4.84747474747475 8647.64682175288 -4741.71717171717
96 4.8979797979798 8888.78548107336 -4807.37373737374
97 4.94848484848485 9133.24012855831 -4873.0303030303
98 4.9989898989899 9381.01076420773 -4938.68686868687
99 5.04949494949495 9632.09738802163 -5004.34343434343
100 5.1 9886.5 -5070
# Bond potential harmonic for bond type 5: i,r,energy,force
harmonic_5
N 100 EQ 1
1 0.1 364.5 810
2 0.150505050505051 324.738751147842 764.545454545455
3 0.201010101010101 287.27318640955 719.090909090909
4 0.251515151515152 252.103305785124 673.636363636364
5 0.302020202020202 219.229109274564 628.181818181818
6 0.352525252525253 188.65059687787 582.727272727273
7 0.403030303030303 160.367768595041 537.272727272727
8 0.453535353535354 134.380624426079 491.818181818182
9 0.504040404040404 110.689164370983 446.363636363636
10 0.554545454545455 89.2933884297521 400.909090909091
11 0.605050505050505 70.1932966023875 355.454545454545
12 0.655555555555556 53.3888888888889 310
13 0.706060606060606 38.8801652892562 264.545454545455
14 0.756565656565657 26.6671258034894 219.090909090909
15 0.807070707070707 16.7497704315886 173.636363636364
16 0.857575757575758 9.12809917355372 128.181818181818
17 0.908080808080808 3.80211202938476 82.7272727272728
18 0.958585858585859 0.771808999081728 37.2727272727273
19 1.00909090909091 0.0371900826446277 -8.18181818181813
20 1.05959595959596 1.59825528007346 -53.6363636363637
21 1.11010101010101 5.45500459136824 -99.0909090909092
22 1.16060606060606 11.6074380165289 -144.545454545455
23 1.21111111111111 20.0555555555556 -190
24 1.26161616161616 30.7993572084481 -235.454545454545
25 1.31212121212121 43.8388429752066 -280.909090909091
26 1.36262626262626 59.174012855831 -326.363636363636
27 1.41313131313131 76.8048668503214 -371.818181818182
28 1.46363636363636 96.7314049586777 -417.272727272727
29 1.51414141414141 118.9536271809 -462.727272727273
30 1.56464646464646 143.471533516988 -508.181818181818
31 1.61515151515152 170.285123966942 -553.636363636364
32 1.66565656565657 199.394398530762 -599.090909090909
33 1.71616161616162 230.799357208448 -644.545454545455
34 1.76666666666667 264.5 -690
35 1.81717171717172 300.496326905418 -735.454545454545
36 1.86767676767677 338.788337924702 -780.909090909091
37 1.91818181818182 379.376033057851 -826.363636363636
38 1.96868686868687 422.259412304867 -871.818181818182
39 2.01919191919192 467.438475665748 -917.272727272727
40 2.06969696969697 514.913223140496 -962.727272727273
41 2.12020202020202 564.683654729109 -1008.18181818182
42 2.17070707070707 616.749770431588 -1053.63636363636
43 2.22121212121212 671.111570247934 -1099.09090909091
44 2.27171717171717 727.769054178145 -1144.54545454545
45 2.32222222222222 786.722222222223 -1190
46 2.37272727272727 847.971074380165 -1235.45454545455
47 2.42323232323232 911.515610651974 -1280.90909090909
48 2.47373737373737 977.355831037649 -1326.36363636364
49 2.52424242424242 1045.49173553719 -1371.81818181818
50 2.57474747474748 1115.9233241506 -1417.27272727273
51 2.62525252525253 1188.65059687787 -1462.72727272727
52 2.67575757575758 1263.67355371901 -1508.18181818182
53 2.72626262626263 1340.99219467401 -1553.63636363636
54 2.77676767676768 1420.60651974288 -1599.09090909091
55 2.82727272727273 1502.51652892562 -1644.54545454545
56 2.87777777777778 1586.72222222222 -1690
57 2.92828282828283 1673.22359963269 -1735.45454545455
58 2.97878787878788 1762.02066115702 -1780.90909090909
59 3.02929292929293 1853.11340679522 -1826.36363636364
60 3.07979797979798 1946.50183654729 -1871.81818181818
61 3.13030303030303 2042.18595041322 -1917.27272727273
62 3.18080808080808 2140.16574839302 -1962.72727272727
63 3.23131313131313 2240.44123048668 -2008.18181818182
64 3.28181818181818 2343.01239669421 -2053.63636363636
65 3.33232323232323 2447.87924701561 -2099.09090909091
66 3.38282828282828 2555.04178145087 -2144.54545454545
67 3.43333333333333 2664.5 -2190
68 3.48383838383838 2776.25390266299 -2235.45454545455
69 3.53434343434343 2890.30348943985 -2280.90909090909
70 3.58484848484848 3006.64876033058 -2326.36363636364
71 3.63535353535354 3125.28971533517 -2371.81818181818
72 3.68585858585859 3246.22635445363 -2417.27272727273
73 3.73636363636364 3369.45867768595 -2462.72727272727
74 3.78686868686869 3494.98668503214 -2508.18181818182
75 3.83737373737374 3622.8103764922 -2553.63636363636
76 3.88787878787879 3752.92975206612 -2599.09090909091
77 3.93838383838384 3885.3448117539 -2644.54545454545
78 3.98888888888889 4020.05555555556 -2690
79 4.03939393939394 4157.06198347107 -2735.45454545455
80 4.08989898989899 4296.36409550046 -2780.90909090909
81 4.14040404040404 4437.96189164371 -2826.36363636364
82 4.19090909090909 4581.85537190083 -2871.81818181818
83 4.24141414141414 4728.04453627181 -2917.27272727273
84 4.29191919191919 4876.52938475666 -2962.72727272727
85 4.34242424242424 5027.30991735537 -3008.18181818182
86 4.39292929292929 5180.38613406795 -3053.63636363636
87 4.44343434343434 5335.7580348944 -3099.09090909091
88 4.49393939393939 5493.42561983471 -3144.54545454545
89 4.54444444444444 5653.38888888889 -3190
90 4.59494949494949 5815.64784205693 -3235.45454545455
91 4.64545454545454 5980.20247933884 -3280.90909090909
92 4.6959595959596 6147.05280073462 -3326.36363636364
93 4.74646464646465 6316.19880624426 -3371.81818181818
94 4.7969696969697 6487.64049586777 -3417.27272727273
95 4.84747474747475 6661.37786960514 -3462.72727272727
96 4.8979797979798 6837.41092745638 -3508.18181818182
97 4.94848484848485 7015.73966942149 -3553.63636363636
98 4.9989898989899 7196.36409550046 -3599.09090909091
99 5.04949494949495 7379.2842056933 -3644.54545454545
100 5.1 7564.5 -3690

30
unittest/force-styles/tests/gen_angle_table.py Normal file
View File

@ -0,0 +1,30 @@
from math import pi as M_PI
theta0 = [0.0, 110.1, 111.0, 120.0, 108.5]
k = [0.0, 75.0, 45.0, 50.0, 100.0]
def compute(itype,theta):
dtheta = theta-theta0[itype]
tk = k[itype]*dtheta*M_PI/180.0*M_PI/180.0
phi = tk*dtheta
force = -2.0*tk
return (phi,force)
fp = open("angle_table.txt","w")
fp.write("# generated by gen_angle.py\n")
num = 72
fac = 180.0/num
for i in [1,2,3,4]:
fp.write("\nharmonic_%d\n" % i)
if i > 2:
fp.write("N %d EQ %g\n\n" % (num+1,theta0[i]))
else:
grad=2.0*k[i]*M_PI/180.0*M_PI/180.0
fp.write("N %d FP %g %g EQ %g\n\n" % (num+1,grad, grad, theta0[i]))
for j in range(num+1):
theta = fac*j
(phi,force) = compute(i,theta)
fp.write("%d %.15g %.15g %.15g\n" % (j+1,theta,phi,force))
fp.close()

86
unittest/force-styles/tests/mol-pair-coul_cut.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:39:49 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/cut 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 2
natoms: 29
init_vdwl: 0
init_coul: -127.494586297384
init_stress: ! |-
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
init_forces: ! |2
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
10 -2.9363989744075952e-01 4.2512276557131090e-01 -2.0317384271111175e-01
11 -9.8868358921602750e-01 1.1284880357946445e+00 -5.3995772876854398e-01
12 3.3104189805348057e+00 -7.6522029601079322e-01 1.2706541181424338e+00
14 -1.2285578202646528e+00 4.4726948380599840e-01 -1.5341285475604788e-02
3 -1.5509825092714681e-02 -8.6264917303471161e-02 3.0367577692877928e-02
6 2.0159901805654243e+00 -3.7483112004912753e+00 -2.9733937038705189e+00
7 -3.2885029720170206e-01 7.5012396443748963e-01 3.8958946746344409e+00
15 2.2085158688210516e-01 -1.6336214445566244e-01 -9.6577522905262758e-01
8 -1.7087898110045159e+00 4.1818078578969917e+00 2.4290227133489601e+00
9 1.8279010754687195e+00 -5.6724899047236770e+00 1.6512690951588267e+00
16 -1.0515762083518698e+00 -3.6728607969167482e-01 2.7987602083946292e+00
17 -2.3442527695736954e+00 6.0494781225943264e+00 -7.7669898420813883e+00
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
27 -2.8475395052833852e+00 1.1111959093179417e+01 -4.4252374188335644e+00
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
24 -2.4197806588078703e+00 9.8687406957238029e+00 -2.3585711007230041e+00
25 3.5804022684917332e+00 -3.1080767536674005e+00 3.9458463586096970e+00
26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
run_vdwl: 0
run_coul: -133.983254381457
run_stress: ! |-
-2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00
run_forces: ! |2
21 2.6048756220585023e+00 1.2540656998422910e+00 -1.0538494588722333e+01
22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00
23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00
19 2.0327182516541309e+00 -1.3019753483606640e+00 5.8033133097078853e+00
18 8.4358977397620794e-01 6.2025109786958055e+00 -9.5480427233060539e+00
20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00
28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00
4 6.0724031822398217e-02 7.8541943086222477e-03 -3.1674366161858925e-01
10 -2.9862478846390395e-01 4.2089152071376568e-01 -2.1668426311115738e-01
11 -9.9143974025309189e-01 1.1369753216711196e+00 -5.2984874445867702e-01
12 3.3083334611111890e+00 -7.5444201948198408e-01 1.3082963167090651e+00
14 -1.2323774597836901e+00 4.5904597694950711e-01 -1.5357848939833330e-02
3 -1.6070344135957058e-02 -8.8707939298132352e-02 2.9850103957041615e-02
6 1.9568472260395531e+00 -3.7138524896052094e+00 -2.9099850522282180e+00
7 -2.7725075046289444e-01 7.2195129467480568e-01 3.8137333733427647e+00
15 2.3475657449943318e-01 -1.8450627279750365e-01 -9.9683151760569788e-01
8 -1.5985876611329046e+00 4.1287289152384457e+00 2.4505997426206374e+00
9 1.7964752649984477e+00 -5.7446918706703096e+00 1.7239971054438081e+00
16 -1.0757522533553132e+00 -3.5619453393437395e-01 2.7891805803000320e+00
17 -2.3579800359556558e+00 6.1761116527272888e+00 -7.8377116271281464e+00
5 -3.8861466891353741e-01 7.0588082320363477e-01 -8.9502350335743608e-02
13 -3.9245109921014831e-01 -1.7674905846608802e-02 -1.6494449350534152e-02
2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00
1 2.2564701281641590e+00 -4.6545775177230686e-02 4.5537899149033256e-01
27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00
29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01
24 -2.6293397493852990e+00 1.0164939096175077e+01 -2.6124799008988271e+00
25 4.0555582728585051e+00 -3.0265414368335657e+00 4.3601780061873852e+00
26 -2.3161677444873732e+00 -7.9864440950349662e+00 -5.8725171893851713e-01
...

86
unittest/force-styles/tests/mol-pair-coul_debye.yaml Normal file
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@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:42:58 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair coul/debye
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/debye 1.4 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 2
natoms: 29
init_vdwl: 0
init_coul: -26.0958890796496
init_stress: ! |-
-1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00
init_forces: ! |2
21 2.0560280507088939e+00 2.6412805854043198e+00 -7.4861135535103971e+00
22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00
23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00
19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00
18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00
20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00
28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00
4 3.4091582723472423e-02 5.9131055809660590e-02 2.2253290544824500e-02
10 -1.5287561574780426e-01 2.7515208447201661e-01 -3.9858326415550628e-02
11 -2.2896597757377588e-01 2.4852948599182140e-01 -1.5400167795972866e-01
12 5.5229195825635169e-01 -7.7541021533001506e-02 5.9166342088871830e-02
14 -2.6177072418891539e-01 1.0943000884703635e-01 1.9411960297146100e-01
3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02
6 1.0805244849847373e+00 -1.6207705195769049e+00 -2.3720785226712739e+00
7 -1.8788369283566839e-01 6.1820171822647652e-01 2.2139575451010325e+00
15 3.0794189652882425e-02 -2.1589650349921966e-01 -2.3038735423531245e-01
8 -3.9917446899664549e-01 1.5633858850922642e+00 2.1738775147317537e+00
9 1.7597038745212415e-01 -1.9040640970370031e+00 -1.3413033146958733e+00
16 -7.6007120576311671e-01 3.5645438018687964e-01 2.5427488090617270e+00
17 3.1766096016691303e-01 6.6445554116424110e-01 -3.0572148560937991e+00
5 -4.2791014584053322e-02 2.9374841199208368e-01 -1.1326794400517502e-02
13 -1.8024482141454290e-01 1.2737423788538763e-01 -4.1589044544211778e-02
2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00
1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00
27 -1.1315952141902761e+00 7.4960019253452082e+00 -2.6637288364538811e+00
29 -2.7543534640139833e+00 -4.6411608299539902e+00 -3.1592271326037225e-01
24 -1.5649972189733792e+00 6.8258351148332759e+00 -3.9226950782857548e+00
25 3.6046236545073396e+00 -1.7034407981663637e+00 3.4170606424957453e+00
26 -2.1334468308925558e+00 -5.1690426109193286e+00 3.8793669461011049e-01
run_vdwl: 0
run_coul: -26.7363942698936
run_stress: ! |-
-2.0732300718905861e+01 -1.9209074745869675e+01 -2.3132934645466868e+01 -6.3161596692840760e+00 -5.4218162903831324e+00 1.8861623457646086e+00
run_forces: ! |2
21 2.1557141464837954e+00 2.5413992048479561e+00 -7.5773752894892388e+00
22 2.2537491169301807e+00 2.6262895255920277e-01 5.1461943662033542e+00
23 -4.4369961356563552e+00 -2.7738504706350446e+00 2.4653597766730968e+00
19 2.7720342759037018e+00 1.4220145599321679e+00 4.5030797974110204e+00
18 -6.3474497067817187e-02 1.8193022154311944e+00 -7.0952130760733230e+00
20 -2.8312706156737448e+00 -3.2802298378463441e+00 2.8682608695623166e+00
28 4.1449531457084792e+00 -2.9194633807033168e+00 3.0334717611502784e+00
4 3.4415934971992510e-02 5.7942614009635740e-02 1.8965829412771400e-02
10 -1.5302763253145099e-01 2.7141741780884138e-01 -4.4002295643011433e-02
11 -2.2663349987942388e-01 2.4697401193418389e-01 -1.4711822651519871e-01
12 5.4472335745188571e-01 -7.1393516439230018e-02 7.2979513413788610e-02
14 -2.6105439639746797e-01 1.1646817811129195e-01 1.9052885304984593e-01
3 -1.0013043538270892e-02 -6.0455721426990974e-02 -1.4676033848494785e-02
6 1.0593857750297182e+00 -1.6064221683831421e+00 -2.3267602465361232e+00
7 -1.7995246298546952e-01 6.1719190001050039e-01 2.1591177995255362e+00
15 3.7061248293195743e-02 -2.2178079283709129e-01 -2.4268163708404775e-01
8 -3.5709988419546917e-01 1.5341918994251074e+00 2.1825561021316000e+00
9 1.6436956489233376e-01 -1.9098273465641575e+00 -1.3157274032006159e+00
16 -7.6109855336212229e-01 3.6533684358971247e-01 2.5580989123824516e+00
17 3.0544068227102678e-01 6.8785199669572838e-01 -3.1016871827579484e+00
5 -3.9135502371120172e-02 2.9204607516122416e-01 -1.2188105815795465e-02
13 -1.8195338755053136e-01 1.1953977747054922e-01 -4.0507894640771681e-02
2 -1.2977101457423323e+00 -1.1351536757967029e+00 1.3705739732396769e+00
1 1.5221613673212682e+00 7.3800582861652264e-01 -1.4999524114545353e+00
27 -1.2863722526133241e+00 7.7080386685573714e+00 -2.6117844802407251e+00
29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01
24 -1.7728065348534996e+00 7.1044021231209342e+00 -4.1311621911261991e+00
25 3.9867050947691802e+00 -1.6775751410695763e+00 3.7451066123169614e+00
26 -2.3034237209693882e+00 -5.4693551515029633e+00 2.7636944950180270e-01
...

86
unittest/force-styles/tests/mol-pair-coul_dsf.yaml Normal file
View File

@ -0,0 +1,86 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:50:20 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/dsf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/dsf 0.25 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: -116.262344977046
init_stress: ! |-
-2.3416666017056336e+01 -4.4252820375731041e+01 -4.0981374031114207e+01 5.0914225713900922e+00 -6.2469377303827871e+00 1.0436683936455257e+01
init_forces: ! |2
21 1.9112474046104266e+00 4.8417407815717759e+00 -9.3759680765329030e+00
22 1.7853414317413774e+00 -7.3559799140614279e-01 6.1914854783708497e+00
23 -4.1654076054815068e+00 -3.6136236513685889e+00 3.7414660563698723e+00
19 1.9223522429094917e+00 -1.0874791933126853e+00 5.9213984285054169e+00
18 5.6629443346318509e-01 5.5114669175596189e+00 -8.5038531339265795e+00
20 -2.9948959306877661e+00 -4.2795516789468309e+00 4.4740158818005638e+00
28 4.4993862952213046e+00 -4.6997333684039182e+00 3.7669887588771984e+00
4 -2.5219315359688230e-02 3.0309526659841789e-02 -2.9769487487567103e-01
10 -2.6059733896388565e-01 4.0374234866477526e-01 -2.6882081998003343e-01
11 -9.3452413327208794e-01 1.0981228753242860e+00 -6.2048553626815739e-01
12 3.0289824218892547e+00 -7.0584469663939209e-01 1.5673626972022834e+00
14 -1.1259265389059085e+00 4.2835883424523402e-01 -1.2316842057556550e-01
3 1.1433567764849370e-03 -8.8562848757978180e-02 3.0402724498996142e-02
6 1.7378167148848647e+00 -3.6599230719052009e+00 -3.0956288859449694e+00
7 -2.4818898768149031e-01 6.9671485520741849e-01 4.1506463954834212e+00
15 3.0417015262684377e-01 -1.4761811395871408e-01 -1.0573173173399657e+00
8 -1.6279299647708818e+00 4.2103908568001325e+00 2.7079642831897281e+00
9 1.7272326433954603e+00 -5.6447359929320999e+00 1.3872641826024821e+00
16 -7.8395233635119432e-01 -3.8508448256930494e-01 2.0787838068368281e+00
17 -2.4462783714890128e+00 6.0431681950701073e+00 -7.0212734555132164e+00
5 -4.8954255682290054e-01 7.0567047704308328e-01 -1.0180432764958669e-01
13 -1.1409180725718307e-01 4.6160568581866790e-02 -2.0281256074310733e-01
2 -1.4002700224307024e-01 -3.0237065232357323e+00 -1.4873551844284634e+00
1 2.5252338884017758e+00 -3.7481482799833787e-01 5.3263120696933997e-01
27 -2.3002613448192655e+00 1.0948950253430690e+01 -4.0945292419163515e+00
29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01
24 -1.6528956791857214e+00 1.0024315245684805e+01 -5.3938678250665664e+00
25 3.1365575223177720e+00 -3.3071660587656599e+00 3.5918774653753394e+00
26 -2.0441172546337874e+00 -6.9491095015579134e+00 1.1823296130074223e+00
run_vdwl: 0
run_coul: -117.261868355649
run_stress: ! |-
-2.4835437251658870e+01 -4.4541508533251601e+01 -4.0539173849400385e+01 4.4718873975737266e+00 -7.2757946935143565e+00 9.6680925269162987e+00
run_forces: ! |2
21 2.0495708863658444e+00 4.6441219130208005e+00 -9.4697355025312433e+00
22 2.1031543652318185e+00 -5.0227443858874687e-01 6.3379751524503112e+00
23 -4.6112536769802821e+00 -3.6693539959050474e+00 3.6768985211164438e+00
19 2.3419855554035678e+00 -7.3442231652208301e-01 6.0994037191234867e+00
18 1.1361459605497989e-01 5.0270725613929717e+00 -8.2174283291267187e+00
20 -2.9518304935422548e+00 -4.1534972920682582e+00 3.9962641207541236e+00
28 4.8077230678349530e+00 -4.7963868170060717e+00 3.8416539656252633e+00
4 -1.5581543977693048e-02 2.7348490345169479e-02 -3.0157314588147177e-01
10 -2.6316779350407582e-01 3.9689045331236816e-01 -2.7650652507928292e-01
11 -9.3411964246483470e-01 1.1019014779925247e+00 -6.0367081113757215e-01
12 3.0199259101956861e+00 -6.8575303259281761e-01 1.5805470950435245e+00
14 -1.1276376313960277e+00 4.3647116924972529e-01 -1.1549603587311821e-01
3 7.8557998538626717e-05 -9.0782772520745736e-02 2.8647471657112934e-02
6 1.6933640937840126e+00 -3.6363991593382541e+00 -2.9943331090047010e+00
7 -2.0589895105213518e-01 6.8253707845726186e-01 4.0359957762514922e+00
15 3.1919490371467274e-01 -1.7075524156810842e-01 -1.0791969234575227e+00
8 -1.5353789959160238e+00 4.1710482036532808e+00 2.6915009267303547e+00
9 1.7087994127140180e+00 -5.7243484166606589e+00 1.4839205236071202e+00
16 -7.9425558761612869e-01 -3.9123467534596640e-01 2.1007542237885417e+00
17 -2.4727234591692806e+00 6.1784821009411228e+00 -7.1232388356230096e+00
5 -4.7638630379957447e-01 7.0484642826088451e-01 -1.0673629414733558e-01
13 -1.2328524349057049e-01 3.6130355311534329e-02 -2.0249625811993407e-01
2 -2.1644835351460373e-01 -3.0494016245517774e+00 -1.4761763741851357e+00
1 2.5264739936457783e+00 -3.5349115107621698e-01 5.2968492668371248e-01
27 -2.5160754653215793e+00 1.1212553676515755e+01 -4.0078310113253046e+00
29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109056e-01
24 -1.8961506392790932e+00 1.0361933129644497e+01 -5.6412783530701089e+00
25 3.6317311911578263e+00 -3.2477861735091622e+00 4.0176691355235707e+00
26 -2.2733448884903922e+00 -7.3197472946275193e+00 1.0396360380063099e+00
...

90
unittest/force-styles/tests/mol-pair-coul_long.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:40:05 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
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: coul/long 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.821815126925
init_stress: ! |-
-2.2776108359803029e+01 -4.2843506026912706e+01 -3.8745993978825133e+01 4.4975195783156332e+00 -6.5240010404057118e+00 9.6798522142651819e+00
init_forces: ! |2
21 1.9010212439362195e+00 4.3700996168340955e+00 -8.9045493137220522e+00
22 1.8130533213326374e+00 -5.6895270240767537e-01 5.9170449970733570e+00
23 -4.1219274743195555e+00 -3.3952418069724279e+00 3.4829755880056044e+00
19 1.9899066979224707e+00 -7.2113838473963687e-01 5.5206212585528567e+00
18 3.7308779443622758e-01 4.7998545915607309e+00 -7.8831652889962971e+00
20 -2.9126099658017139e+00 -3.9866891897759738e+00 4.1251121268257824e+00
28 4.3293158199317929e+00 -4.2323357617765147e+00 3.5451234960435416e+00
4 -8.1190490616882535e-02 1.7944004967831086e-02 -2.4141712718537703e-01
10 -2.4288140754187940e-01 3.5327635803855001e-01 -2.3534652843107987e-01
11 -9.0103418760779030e-01 1.0275245788701566e+00 -5.6390334046459523e-01
12 2.8608401551047322e+00 -4.8238718101387068e-01 1.4290739705362512e+00
14 -1.0545124140845330e+00 3.5661731174996225e-01 -9.6049176568659203e-02
3 1.3693732160003341e-02 -8.3863277210933299e-02 1.5048615231414333e-02
6 1.4992674122482250e+00 -3.8833730702952547e+00 -2.5663666658465547e+00
7 -8.3230899453822477e-02 8.9143495077589840e-01 3.8205235940931614e+00
15 3.5432267531517453e-01 -2.0015599097430614e-01 -1.0109488851535162e+00
8 -1.5686353573600516e+00 4.5352751546559320e+00 2.3684607893574983e+00
9 1.6257195181833721e+00 -5.8113204076237244e+00 1.4164805773472970e+00
16 -7.3545726458513105e-01 -5.1158044206560505e-01 1.9199776191147453e+00
17 -2.4213424342645471e+00 6.1695906069964233e+00 -6.6398846495240091e+00
5 -5.4055689842495669e-01 6.6377014933699052e-01 -6.9686203932828511e-02
13 -7.3696597970230107e-02 -7.8946224742081905e-03 -1.7781300596854760e-01
2 -2.4234340164184157e-01 -2.8893816349187520e+00 -1.3219296345514233e+00
1 2.7149275105889603e+00 -3.8743056259332348e-01 3.1144119006993753e-01
27 -2.0210548320841690e+00 1.0033083035992563e+01 -3.6787308763862994e+00
29 -1.9216850387532598e+00 -5.8096129144977837e+00 1.1529557105947399e-01
24 -1.5674610933117779e+00 9.1625727475940923e+00 -5.0183476850336861e+00
25 3.0521094271916955e+00 -2.9340319727364204e+00 3.4109673815599115e+00
26 -2.0376455505293727e+00 -6.4756531852968138e+00 1.0099916068941008e+00
run_vdwl: 0
run_coul: 224.909639556406
run_stress: ! |-
-2.4177687450956277e+01 -4.3228791078721606e+01 -3.8432663130184878e+01 3.8956865142029145e+00 -7.5417694404634359e+00 8.9949556191402547e+00
run_forces: ! |2
21 2.0416875811779365e+00 4.2101044485144969e+00 -9.0267699177025378e+00
22 2.1218587474923298e+00 -3.5562793436448115e-01 6.0768492170012758e+00
23 -4.5631530592159937e+00 -3.4639073803318272e+00 3.4347836551997912e+00
19 2.4118643341067236e+00 -3.6910048279464569e-01 5.7130691523360300e+00
18 -1.0336964431550867e-01 4.3012481816977619e+00 -7.6231494717237132e+00
20 -2.8494121604229754e+00 -3.8456743487331444e+00 3.6585476912066213e+00
28 4.6284601915512180e+00 -4.3315145423319015e+00 3.6242202977164215e+00
4 -7.1953113246056924e-02 1.5675556981555788e-02 -2.4547723635143864e-01
10 -2.4457505539486776e-01 3.4620195878556015e-01 -2.4227310794460818e-01
11 -8.9962097356447135e-01 1.0300984124552697e+00 -5.4674544632969768e-01
12 2.8517300538076422e+00 -4.6397503398552714e-01 1.4379847883945076e+00
14 -1.0565639508858879e+00 3.6536129934773104e-01 -8.7292743829377947e-02
3 1.2440790885304519e-02 -8.6206074730236351e-02 1.3270332936516607e-02
6 1.4614329674374775e+00 -3.8541251085179087e+00 -2.4608111536106447e+00
7 -4.3961513312929787e-02 8.7400067762974210e-01 3.7021917668058246e+00
15 3.6852732464028037e-01 -2.2242606503809276e-01 -1.0312041024499539e+00
8 -1.4843945092088080e+00 4.4911188687763941e+00 2.3473571787371985e+00
9 1.6148067652081364e+00 -5.8867824690539940e+00 1.5179656963402448e+00
16 -7.3889472669779188e-01 -5.2111408107618262e-01 1.9426908308091160e+00
17 -2.4555705132945458e+00 6.3034467113265586e+00 -6.7474058925207725e+00
5 -5.2622831359691469e-01 6.6333462463161907e-01 -7.3639026129573543e-02
13 -8.2902510553543682e-02 -1.8153939948291717e-02 -1.7588995801666132e-01
2 -3.1547425186471290e-01 -2.9225837882796721e+00 -1.3102562699895977e+00
1 2.7109657160262515e+00 -3.6201485933878924e-01 3.0781850446095560e-01
27 -2.2318807440921171e+00 1.0309673551055681e+01 -3.6137305376391500e+00
29 -2.0246405605197868e+00 -5.9843210596078027e+00 -3.2163358770335049e-02
24 -1.8208984990830235e+00 9.5312473429069744e+00 -5.2832129304472817e+00
25 3.5479661742036712e+00 -2.8963045491118997e+00 3.8431111312116171e+00
26 -2.2582465472670314e+00 -6.8576799168649503e+00 8.8016091029922594e-01
...

90
unittest/force-styles/tests/mol-pair-coul_table.yaml Normal file
View File

@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:40:30 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.821851347828
init_stress: ! |-
-2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00
init_forces: ! |2
21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00
18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00
20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01
10 -2.4288129070368833e-01 3.5327679464069028e-01 -2.3534713659599768e-01
11 -9.0103430200133261e-01 1.0275252801662527e+00 -5.6390323641981721e-01
12 2.8608403238617846e+00 -4.8238712309514020e-01 1.4290730669400116e+00
14 -1.0545125584953361e+00 3.5661719121973939e-01 -9.6049034532625810e-02
3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02
6 1.4992669563869350e+00 -3.8833721271985602e+00 -2.5663684615355282e+00
7 -8.3231697067272167e-02 8.9143490453180396e-01 3.8205215324665343e+00
15 3.5432262438982914e-01 -2.0015628280493952e-01 -1.0109482898775997e+00
8 -1.5686360869335065e+00 4.5352748899395552e+00 2.3684628309020885e+00
9 1.6257213167676774e+00 -5.8113209985268144e+00 1.4164824761717223e+00
16 -7.3545606966975152e-01 -5.1158163935630285e-01 1.9199779436107780e+00
17 -2.4213426669912250e+00 6.1695908672622437e+00 -6.6398847119600406e+00
5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02
13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01
2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00
1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01
27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00
29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01
24 -1.5674607969271872e+00 9.1625731396148904e+00 -5.0183481317133820e+00
25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00
26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00
run_vdwl: 0
run_coul: 224.909674746873
run_stress: ! |-
-2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00
run_forces: ! |2
21 2.0416870806048508e+00 4.2101051450620091e+00 -9.0267690736572188e+00
22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00
23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00
19 2.4118621303140504e+00 -3.6910245494651645e-01 5.7130695717420359e+00
18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00
20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00
28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00
4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01
10 -2.4457491143848711e-01 3.4620236209648592e-01 -2.4227373815613129e-01
11 -8.9962120592844896e-01 1.0300990833439330e+00 -5.4674543794192032e-01
12 2.8517302792791486e+00 -4.6397509315187579e-01 1.4379838788375441e+00
14 -1.0565639125872499e+00 3.6536095120802453e-01 -8.7292669604895873e-02
3 1.2440897030891053e-02 -8.6206179986100653e-02 1.3270243133354643e-02
6 1.4614324435656001e+00 -3.8541245530962462e+00 -2.4608127878325363e+00
7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00
15 3.6852712818840638e-01 -2.2242623312378468e-01 -1.0312037418978262e+00
8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00
9 1.6148085031154136e+00 -5.8867839001899087e+00 1.5179678832984742e+00
16 -7.3889420663954775e-01 -5.2111442165355937e-01 1.9426909115914799e+00
17 -2.4555704326971588e+00 6.3034480649051101e+00 -6.7474067421461186e+00
5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02
13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01
2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00
1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01
27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00
29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02
24 -1.8208981599929361e+00 9.5312477010907344e+00 -5.2832131741706485e+00
25 3.5479638714471280e+00 -2.8963059471228672e+00 3.8431101665258320e+00
26 -2.2582439029945234e+00 -6.8576781531763542e+00 8.8016282885121500e-01
...

85
unittest/force-styles/tests/mol-pair-coul_wolf.yaml Normal file
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@ -0,0 +1,85 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 09:23:33 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair coul/wolf
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/wolf 0.25 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: -115.714526063965
init_stress: ! |-
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
init_forces: ! |2
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
run_vdwl: 0
run_coul: -116.71802082193
run_stress: ! |-
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
run_forces: ! |2
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
...

95
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml Normal file
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@ -0,0 +1,95 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:00:34 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/charmm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/charmm/coul/charmm 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
natoms: 29
init_vdwl: 749.237668227108
init_coul: -108.290049382542
init_stress: ! |2-
2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02
init_forces: ! |2
21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02
22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02
23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01
19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00
18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00
20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00
28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02
4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00
10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02
11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01
12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00
14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00
3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02
6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03
7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03
15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00
8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02
9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02
16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03
17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03
5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01
13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01
2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02
1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02
27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01
29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01
24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02
25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02
26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01
run_vdwl: 147.093316474173
run_coul: -107.524969350146
run_stress: ! |2-
6.0472332225507603e+02 6.2463969247134105e+02 4.5741207137765275e+02 -3.0627232158543762e+02 -2.7631939280649636e+01 1.2428442807824517e+02
run_forces: ! |2
21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01
22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01
23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00
19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00
18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00
20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00
28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01
4 -8.7492624335406699e+00 3.2826631075397446e+00 -6.5530012808136524e+00
10 6.4055450449424782e+01 -7.5496465283188272e+01 -7.5489860332608316e+01
11 -7.4130440356840985e+00 -6.6937891913421410e+00 -1.7014153263261896e+01
12 1.7821631230632654e+01 1.1382447581980387e+01 -6.7969595154856197e+00
14 -4.3204846149013187e+00 1.0478084602870137e+00 -7.1171742014134152e+00
3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01
6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02
7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01
15 -2.8414418953697973e-01 7.8457859458507464e+00 1.9572322988113258e+00
8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01
9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01
16 5.2329317954186322e+01 -6.7940112521041129e+01 1.4734318140161111e+01
17 -1.8341586203566280e+01 1.6730172621870182e+01 3.6803795955644276e+01
5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01
13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01
2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01
1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01
27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00
29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00
24 1.0942430665048066e+01 -3.0736153016320571e+01 2.1488996555482899e+01
25 -2.9421179405231840e+01 3.0744344987550472e+00 -2.4385440714087167e+01
26 1.7591271506406482e+01 2.6971302782504505e+01 2.5923320357775061e+00
...

95
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml Normal file
View File

@ -0,0 +1,95 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:05:48 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/charmm/implicit
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/charmm/coul/charmm/implicit 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
natoms: 29
init_vdwl: 749.237668227108
init_coul: -106.563707887087
init_stress: ! |2-
2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02
init_forces: ! |2
21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02
22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02
23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01
19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01
18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01
20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01
28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02
4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00
10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02
11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01
12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00
14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00
3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02
6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03
7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03
15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00
8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02
9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02
16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03
17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03
5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01
13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01
2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02
1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02
27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01
29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01
24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01
25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02
26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01
run_vdwl: 149.009117740838
run_coul: -90.3908387207222
run_stress: ! |2-
5.9073640911534471e+02 6.2615965991827704e+02 4.0382975386706943e+02 -3.3897298050529599e+02 -4.4419259024255759e+01 1.2556886744368744e+02
run_forces: ! |2
21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01
22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01
23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00
19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01
18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01
20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01
28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01
4 -8.7624884608556535e+00 3.4350976438612362e+00 -6.3846274960444962e+00
10 6.4044467078616549e+01 -7.5333493433103911e+01 -7.5092202965262445e+01
11 -7.4789220216562642e+00 -6.4645607591943754e+00 -1.6921711420222323e+01
12 1.7800826152007964e+01 1.1877483823810685e+01 -7.7480413623983715e+00
14 -4.4731996125570062e+00 6.7964943389089649e-01 -6.7701057828699387e+00
3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01
6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02
7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01
15 -6.2997458072834589e-01 7.2089946775319032e+00 2.1322927872015152e+00
8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01
9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01
16 5.1928574160349022e+01 -7.0175834298531115e+01 1.5865089781942281e+01
17 -1.7388268859695039e+01 1.8379830418987627e+01 3.3881999037263526e+01
5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01
13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01
2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01
1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01
27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00
29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00
24 8.8957059893468173e+00 -2.9522892814009253e+01 1.6448858178443100e+01
25 -2.7068993471873746e+01 2.8105690960670850e+00 -2.2522401350433690e+01
26 1.5822660977136078e+01 2.5518125552162676e+01 3.4629645868280838e+00
...

100
unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml Normal file
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@ -0,0 +1,100 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:22:49 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
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: lj/charmm/coul/long 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 749.237668227108
init_coul: 225.821815126925
init_stress: ! |2-
2.1566082274410323e+03 2.1560465648122754e+03 4.6266523051625063e+03 -7.5506869800207198e+02 1.8228301145095919e+01 6.7620190480242991e+02
init_forces: ! |2
21 -6.9665242935814305e+01 -7.7245374732490475e+01 2.1699117181646335e+02
22 -1.0627535445821597e+02 -2.6762752156003636e+01 -1.6366208348697523e+02
23 1.7552270708629396e+02 1.0442578823914552e+02 -5.2822835302155191e+01
19 1.9902341896633087e+00 -7.2138938879966275e-01 5.5223707146970886e+00
18 3.5431973490691571e-01 4.7662102352229372e+00 -7.8521684007326487e+00
20 -2.9136043335401762e+00 -3.9877029489218612e+00 4.1255028953527644e+00
28 -1.7608382764129951e+02 7.3301762786387741e+01 -1.1852450858699228e+02
4 -7.9523001611903004e+00 2.1529958675030305e+00 -5.8368703457146163e+00
10 5.3094587078352731e+02 -6.1005663210778175e+02 -1.8379407345475141e+02
11 -3.2540493431458959e+00 -4.8802287567485934e+00 -1.0222965269057227e+01
12 2.0387834328831694e+01 1.0150607877610161e+01 -6.4962459928870135e+00
14 -4.4397902319987192e+00 1.0429742975249610e+00 -8.8467622190598778e+00
3 -1.3527534370855790e+02 -3.8712699678510739e+02 -1.4567473564586999e+02
6 -8.3040738433675847e+02 9.6005827771842110e+02 1.1483437807290293e+03
7 5.8120185167366188e+01 -3.3519870126857126e+02 -1.7141420770630143e+03
15 1.4976795832801149e-01 8.2844558547581393e+00 2.0022158655719866e+00
8 1.4294529110557448e+02 -1.0473948537024830e+02 4.0227440364265198e+02
9 8.0782664801292412e+01 7.9461689376462743e+01 3.5173823756192235e+02
16 4.6252785751080251e+02 -3.3138887399586639e+02 -1.1873830415216378e+03
17 -4.5576456304071809e+02 3.2171257028869712e+02 1.1992024569228900e+03
5 -3.0582326251525678e+00 -3.3883809187242964e+00 1.2083017854050967e+01
13 8.0249444059283928e+00 -3.2177033800307635e+00 -3.2677699961950474e-01
2 1.5804320289307893e+02 1.2736070672672999e+02 -1.8761875318276793e+02
1 -2.0618574825745693e+01 2.6955779905742344e+02 3.3303986791407777e+02
27 4.9789629454245969e+01 -2.1702104505766846e+02 8.7170153066070696e+01
29 1.2668895346087699e+02 1.4371758145657193e+02 3.1331337070942034e+01
24 3.5023954889689705e+01 -2.0265342592658507e+02 1.0716468905394872e+02
25 -1.4546285134380796e+02 2.0973097167497066e+01 -1.2144543956699277e+02
26 1.0987370121553899e+02 1.8142217584359176e+02 1.3660131930560278e+01
run_vdwl: 146.970429004051
run_coul: 231.547223073329
run_stress: ! |2-
6.0914868583355224e+02 6.3099174675511199e+02 4.5850515742081433e+02 -3.1002852431338994e+02 -2.9988864898490455e+01 1.3053552528291112e+02
run_forces: ! |2
21 -9.8191660743738822e+00 -9.2644161229915074e+00 3.5602735097878899e+01
22 -1.7981865291465141e+01 -5.1466118164720598e+00 -2.7099136568523761e+01
23 2.7159814795066108e+01 1.5032337048108387e+01 -7.6944543401414212e+00
19 2.4125207206834425e+00 -8.7927211713720499e-01 5.4233065485927945e+00
18 -6.3717682912635631e-01 4.7970852297088831e+00 -6.5668103376421083e+00
20 -2.7248763628994244e+00 -3.8904604034024199e+00 3.4619968272165651e+00
28 -2.4164731665143936e+01 9.4962630831560961e+00 -1.5922785886420032e+01
4 -8.8799791704657007e+00 3.3241583803105565e+00 -6.4497295970199575e+00
10 6.4064111016710228e+01 -7.5531395853487993e+01 -7.5546928484831085e+01
11 -7.3191397189440250e+00 -6.8855082152501428e+00 -1.7097015836507254e+01
12 1.7331976857466412e+01 1.1587221956869117e+01 -6.6949825091441735e+00
14 -4.2029829453821117e+00 8.3858175804035184e-01 -7.1469625297628934e+00
3 -2.4626013508174745e+02 1.0353982156296955e+02 8.5144823476686938e+01
6 1.1514352236596542e+02 -9.9343283423942239e+01 -1.4128644510491168e+02
7 4.4121942388738020e+00 -1.0659283390330337e+01 -4.1672998318426281e+01
15 -2.3375248849778257e-01 7.7706176900785291e+00 2.0011128719802369e+00
8 -1.9867783895866637e+01 2.2748958892753517e+01 5.6456514179741944e+01
9 1.3497118113636914e+01 6.1641779137290209e+00 5.3035388381960558e+01
16 5.2778368335231271e+01 -6.8528202587235441e+01 1.3739543204418455e+01
17 -1.8300842424727513e+01 1.7606322005646781e+01 3.7169239313991639e+01
5 -2.3921298390339487e+00 -1.8640446620004008e+00 1.0409771151867107e+01
13 7.3167729967205588e+00 -2.7360194029050513e+00 -4.0451257779563710e-01
2 1.9396962626678739e+01 1.2345001382248773e+01 -2.5332919947055153e+01
1 1.5318846122784146e+01 7.9282036136866253e+01 6.1573554867613048e+01
27 2.2658957933007109e+00 -3.4112279099815822e+01 1.0080657200420177e+01
29 2.2535503192471925e+01 2.4638036606665924e+01 5.7706088802447679e+00
24 1.1638945421480624e+01 -3.2222691242895301e+01 2.1229936633276676e+01
25 -2.9814604902083850e+01 3.4701650785544889e+00 -2.4986496030631489e+01
26 1.7326614092687471e+01 2.8422683612159716e+01 2.8029894329231881e+00
...

101
unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml Normal file
View File

@ -0,0 +1,101 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:33:05 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/charmm/coul/msm
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
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: 114.131380823567
init_stress: ! |2-
2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02
init_forces: ! |2
8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02
10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02
11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01
12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00
13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01
14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00
21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02
22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02
23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01
2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02
3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02
4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00
6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03
7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03
19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00
15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00
18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00
20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00
9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02
27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01
28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02
29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01
16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03
17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03
1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02
5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01
25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02
24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02
26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01
run_vdwl: 147.043776354413
run_coul: 120.8001336586
run_stress: ! |2-
6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02
run_forces: ! |2
8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01
10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01
11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01
12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00
13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01
14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00
21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01
22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01
23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00
2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01
3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01
4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00
6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02
7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01
19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00
15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00
18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00
20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00
9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01
27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00
28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01
29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00
16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01
17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01
1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01
5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01
25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01
24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01
26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00
...

100
unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml Normal file
View File

@ -0,0 +1,100 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:24:13 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmm/coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/charmm/coul/long 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 749.237668227108
init_coul: 225.821851347828
init_stress: ! |2-
2.1566082477037544e+03 2.1560465705683437e+03 4.6266523185871292e+03 -7.5506869470747893e+02 1.8228310640240899e+01 6.7620190889309049e+02
init_forces: ! |2
21 -6.9665243307735707e+01 -7.7245374167664266e+01 2.1699117238671283e+02
22 -1.0627535715937896e+02 -2.6762753812182048e+01 -1.6366208512284021e+02
23 1.7552271027890595e+02 1.0442578941413250e+02 -5.2822834417408913e+01
19 1.9902321875168241e+00 -7.2139080727842841e-01 5.5223705829260590e+00
18 3.5432028581432073e-01 4.7662101903497645e+00 -7.8521692670502947e+00
20 -2.9136025119292732e+00 -3.9877017530039880e+00 4.1255039841777368e+00
28 -1.7608383035284197e+02 7.3301761851485111e+01 -1.1852450980305292e+02
4 -7.9523001646064291e+00 2.1529963301924471e+00 -5.8368701554806615e+00
10 5.3094587090036543e+02 -6.1005663167117950e+02 -1.8379407406291628e+02
11 -3.2540494575394381e+00 -4.8802280554524984e+00 -1.0222965165012445e+01
12 2.0387834497588738e+01 1.0150607935528891e+01 -6.4962468964832585e+00
14 -4.4397903764095217e+00 1.0429741769947383e+00 -8.8467620770238415e+00
3 -1.3527534359989338e+02 -3.8712699690043149e+02 -1.4567473577039485e+02
6 -8.3040738479261961e+02 9.6005827866151799e+02 1.1483437789333398e+03
7 5.8120184369752721e+01 -3.3519870131481525e+02 -1.7141420791246412e+03
15 1.4976790740266646e-01 8.2844555629275103e+00 2.0022164608479041e+00
8 1.4294529037600086e+02 -1.0473948563496474e+02 4.0227440568419655e+02
9 8.0782666599876720e+01 7.9461688785559645e+01 3.5173823946074668e+02
16 4.6252785870571785e+02 -3.3138887519315688e+02 -1.1873830411971419e+03
17 -4.5576456327344476e+02 3.2171257054896296e+02 1.1992024568604531e+03
5 -3.0582324573439124e+00 -3.3883799712367040e+00 1.2083018089179465e+01
13 8.0249444857702752e+00 -3.2177035129569806e+00 -3.2677686930491739e-01
2 1.5804320239294523e+02 1.2736070599415305e+02 -1.8761875184461772e+02
1 -2.0618576329715882e+01 2.6955779863506183e+02 3.3303986612246177e+02
27 4.9789629338882591e+01 -2.1702104489195116e+02 8.7170152872148577e+01
29 1.2668895608425100e+02 1.4371758196584054e+02 3.1331338576767038e+01
24 3.5023955186074303e+01 -2.0265342553456424e+02 1.0716468860726903e+02
25 -1.4546285331946163e+02 2.0973095870198506e+01 -1.2144544041238520e+02
26 1.0987370350605504e+02 1.8142217729793299e+02 1.3660133564527756e+01
run_vdwl: 146.970428550859
run_coul: 231.547229122181
run_stress: ! |2-
6.0914869625175493e+02 6.3099173882592959e+02 4.5850514936740979e+02 -3.1002851479683875e+02 -2.9988861801303777e+01 1.3053553001153833e+02
run_forces: ! |2
21 -9.8191665437368503e+00 -9.2644149677025247e+00 3.5602735153447462e+01
22 -1.7981866451948409e+01 -5.1466129909329492e+00 -2.7099137180729258e+01
23 2.7159816406359141e+01 1.5032337345346214e+01 -7.6944538058697152e+00
19 2.4125187250034315e+00 -8.7927379109343828e-01 5.4233063603242204e+00
18 -6.3717628857406194e-01 4.7970851570438056e+00 -6.5668113725744455e+00
20 -2.7248745150975320e+00 -3.8904592977149006e+00 3.4619977969996802e+00
28 -2.4164733159739395e+01 9.4962621407073975e+00 -1.5922786483795804e+01
4 -8.8799795062002786e+00 3.3241590535278189e+00 -6.4497294593410652e+00
10 6.4064110893437459e+01 -7.5531395248562106e+01 -7.5546928140878578e+01
11 -7.3191398561235221e+00 -6.8855076682705514e+00 -1.7097015930804318e+01
12 1.7331977565835931e+01 1.1587221600961438e+01 -6.6949835780119562e+00
14 -4.2029830220428801e+00 8.3858162563415783e-01 -7.1469624624951251e+00
3 -2.4626013487752948e+02 1.0353982092730607e+02 8.5144823240682257e+01
6 1.1514352702606354e+02 -9.9343286724221088e+01 -1.4128644844359440e+02
7 4.4121937861445062e+00 -1.0659282218566750e+01 -4.1672994745356952e+01
15 -2.3375280743648877e-01 7.7706173472191979e+00 2.0011134834750193e+00
8 -1.9867788053020071e+01 2.2748961127880438e+01 5.6456513911125221e+01
9 1.3497119289171929e+01 6.1641764448035072e+00 5.3035389155856542e+01
16 5.2778367253903184e+01 -6.8528201447251220e+01 1.3739546884116592e+01
17 -1.8300840901681177e+01 1.7606322913242291e+01 3.7169234134596515e+01
5 -2.3921296436671118e+00 -1.8640436723589162e+00 1.0409771584665240e+01
13 7.3167731484986946e+00 -2.7360195519736314e+00 -4.0451246068408414e-01
2 1.9396961957636936e+01 1.2345000771165349e+01 -2.5332918485221477e+01
1 1.5318845015613133e+01 7.9282035518233755e+01 6.1573554194174804e+01
27 2.2658952132855354e+00 -3.4112278499734508e+01 1.0080656809842090e+01
29 2.2535504427890473e+01 2.4638036424255674e+01 5.7706100623750975e+00
24 1.1638945306995451e+01 -3.2222690401249281e+01 2.1229935434748501e+01
25 -2.9814605699538674e+01 3.4701639693735968e+00 -2.4986496346643086e+01
26 1.7326615310496610e+01 2.8422684112931258e+01 2.8029906895710659e+00
...

95
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml Normal file
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@ -0,0 +1,95 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:04:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/charmmfsh
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/charmmfsw/coul/charmmfsh 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
natoms: 29
init_vdwl: 749.251705989054
init_coul: -81.8332788948413
init_stress: ! |2-
2.1548579618746862e+03 2.1552552445801803e+03 4.6226577599537195e+03 -7.5607666485336358e+02 1.9373743496376896e+01 6.7668713401334730e+02
init_forces: ! |2
21 -6.9303195040223287e+01 -7.6603174218849801e+01 2.1551134313696960e+02
22 -1.0636935438517997e+02 -2.6896161469952546e+01 -1.6286242941798469e+02
23 1.7519671730999315e+02 1.0398129773946957e+02 -5.2130925123797120e+01
19 1.9077192917880768e+00 -1.2636122911622367e+00 6.3986843382903258e+00
18 8.5401593792832420e-01 6.0930898323086851e+00 -9.5465218949459913e+00
20 -3.2171172505121892e+00 -4.6398142061038508e+00 4.9737605570608290e+00
28 -1.7560470224833779e+02 7.2224321811604753e+01 -1.1795950384540764e+02
4 -7.7730296127880676e+00 2.1755790940532291e+00 -5.9193606507136129e+00
10 5.3090040479288439e+02 -6.0994474428008243e+02 -1.8382121038288577e+02
11 -3.2800307261753350e+00 -4.7873456349691130e+00 -1.0277602616556770e+01
12 2.0495880699961084e+01 9.6998639410402632e+00 -6.4517075900404528e+00
14 -4.5707328004679590e+00 1.2162835651596668e+00 -8.8626232212739673e+00
3 -1.3530800278961934e+02 -3.8713490270014057e+02 -1.4564508954722879e+02
6 -8.2999881071787479e+02 9.6090605753290038e+02 1.1470001414768378e+03
7 5.7732599879043164e+01 -3.3572395819804245e+02 -1.7136530388002725e+03
15 1.0964859071356508e-02 8.4235840301067935e+00 1.9779660550845559e+00
8 1.4301695901079930e+02 -1.0584559568586137e+02 4.0298372746564377e+02
9 8.0916752465094390e+01 8.0054608711409685e+01 3.5134268837710630e+02
16 4.6242599693905549e+02 -3.3102282391749100e+02 -1.1865506814651417e+03
17 -4.5545958604352302e+02 3.2069042890994672e+02 1.1987208434582699e+03
5 -2.8674776375849631e+00 -3.3243079721574786e+00 1.2010359544201622e+01
13 7.9066879727987303e+00 -3.0430490097190899e+00 -3.4920312388348446e-01
2 1.5809931732880031e+02 1.2737640915262945e+02 -1.8752998402894767e+02
1 -2.1196542648459719e+01 2.6986816594819084e+02 3.3325872579579158e+02
27 4.9228931276512100e+01 -2.1477290997466739e+02 8.6128208087847014e+01
29 1.2681366777620973e+02 1.4256971961228845e+02 3.1806925095570197e+01
24 3.4656496486976984e+01 -2.0053398830884547e+02 1.0655572006031244e+02
25 -1.4503574271956697e+02 2.0093335357968112e+01 -1.2099094485037534e+02
26 1.0982121259339672e+02 1.8016364262896792e+02 1.3881733110469959e+01
run_vdwl: 147.12292278395
run_coul: -74.6915019522078
run_stress: ! |2-
6.0712398692643421e+02 6.2916822545545722e+02 4.5370753073861300e+02 -3.0974045317767610e+02 -2.7978231115876788e+01 1.3098191331295374e+02
run_forces: ! |2
21 -9.3760049729652071e+00 -8.7025949402372902e+00 3.4165117726438503e+01
22 -1.8283489403401408e+01 -5.2738028319553809e+00 -2.6371952652109695e+01
23 2.6954576924807782e+01 1.4685367759575291e+01 -6.9629472131005841e+00
19 2.3573889007955318e+00 -1.5453202989747150e+00 6.1093730988733173e+00
18 -1.8572396559811857e-01 6.3674188967844119e+00 -7.9180659895253456e+00
20 -3.0232654668565111e+00 -4.6372505110417821e+00 4.1678172319201430e+00
28 -2.3852732105282829e+01 8.3255910357516161e+00 -1.5471913834940676e+01
4 -8.6984452583500751e+00 3.3219390551321775e+00 -6.5722330495112651e+00
10 6.4100900683302541e+01 -7.5542463035782987e+01 -7.5586609877183832e+01
11 -7.3574728807596319e+00 -6.7901029297567055e+00 -1.7150320458081499e+01
12 1.7467601280644249e+01 1.1212388002290647e+01 -6.6568663037765115e+00
14 -4.3376605501038021e+00 1.0019317748614860e+00 -7.1673626922572637e+00
3 -2.4595703188898531e+02 1.0319756203047633e+02 8.5063024198438555e+01
6 1.1581673009750675e+02 -9.8676217606271834e+01 -1.4259755528204636e+02
7 3.8636137552235721e+00 -1.0908019170584268e+01 -4.1020037352656296e+01
15 -3.6296140721588305e-01 7.8680554289683107e+00 1.9716802034745051e+00
8 -2.0318757997486646e+01 2.2064790269687450e+01 5.7117682705811255e+01
9 1.3796175688554445e+01 6.6507001266853756e+00 5.2810959812749104e+01
16 5.2532411500903336e+01 -6.8094037412928145e+01 1.4591497058133163e+01
17 -1.7997040755524775e+01 1.6591471201203984e+01 3.6537600964320440e+01
5 -2.1731127714594782e+00 -1.8369154265934875e+00 1.0364140170250522e+01
13 7.1995993347412846e+00 -2.5654206629285845e+00 -4.1943726429832473e-01
2 1.9476078109802518e+01 1.2264917745439952e+01 -2.5213178366311432e+01
1 1.4642385106623093e+01 7.9632876006293088e+01 6.1668039676610277e+01
27 1.5819137950101556e+00 -3.1817124025057765e+01 9.0287143097764986e+00
29 2.2983762917046811e+01 2.3517384850295382e+01 6.3755269012178246e+00
24 1.1144740931947064e+01 -3.0158118540595797e+01 2.0459423586004277e+01
25 -2.9510430920728709e+01 2.5039866978829473e+00 -2.4516774142608895e+01
26 1.7516251317809235e+01 2.7341006511380236e+01 3.1946568343895811e+00
...

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

@ -0,0 +1,103 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:15:17 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
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: lj/charmmfsw/coul/long 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
cut_lj_inner 0
cut_lj 0
dihedflag 0
natoms: 29
init_vdwl: 749.251705989054
init_coul: 225.827180766312
init_stress: ! |2-
2.1566094937593384e+03 2.1560530990309508e+03 4.6266529212379801e+03 -7.5506782353342248e+02 1.8227021990638967e+01 6.7620037217275819e+02
init_forces: ! |2
21 -6.9665037751159531e+01 -7.7245640650607811e+01 2.1699095735249321e+02
22 -1.0627531127811677e+02 -2.6762765679339545e+01 -1.6366194291183760e+02
23 1.7552261337572088e+02 1.0442570448864844e+02 -5.2822754495524734e+01
19 1.9902689115450887e+00 -7.2139023298995053e-01 5.5224968213342418e+00
18 3.5418392431212775e-01 4.7666950088016655e+00 -7.8523501954113195e+00
20 -2.9136777875143332e+00 -3.9878092877774995e+00 4.1255852058273952e+00
28 -1.7608373894634312e+02 7.3301640361340901e+01 -1.1852441542581737e+02
4 -7.9523020903170032e+00 2.1529962938615732e+00 -5.8368760819064258e+00
10 5.3094586501254332e+02 -6.1005662371375865e+02 -1.8379407904670273e+02
11 -3.2540713857234724e+00 -4.8802161146254646e+00 -1.0222990207903377e+01
12 2.0388091110930770e+01 1.0150742226451829e+01 -6.4963523985029319e+00
14 -4.4398052278519575e+00 1.0429913539528588e+00 -8.8467751198085232e+00
3 -1.3527534338318793e+02 -3.8712699877774077e+02 -1.4567473528830732e+02
6 -8.3040735281876164e+02 9.6005818831612623e+02 1.1483437217100532e+03
7 5.8120183188995014e+01 -3.3519868008900056e+02 -1.7141419862873954e+03
15 1.4978596256476259e-01 8.2844606394138740e+00 2.0021853425956473e+00
8 1.4294525383401310e+02 -1.0473937760984009e+02 4.0227445991846616e+02
9 8.0782703429202101e+01 7.9461551296580339e+01 3.5173827121820989e+02
16 4.6252783996473397e+02 -3.3138889872979098e+02 -1.1873829939554298e+03
17 -4.5576462057295754e+02 3.2171271687850162e+02 1.1992022991586828e+03
5 -3.0582454690551093e+00 -3.3883651472132241e+00 1.2083016198271880e+01
13 8.0249485710934128e+00 -3.2177002093689189e+00 -3.2678495197424434e-01
2 1.5804319717424897e+02 1.2736063822960941e+02 -1.8761878466627212e+02
1 -2.0618373626552401e+01 2.6955833573092627e+02 3.3303969396506022e+02
27 4.9789244657638250e+01 -2.1702149805292603e+02 8.7170399036639779e+01
29 1.2668889886115156e+02 1.4371742559187234e+02 3.1331337671189914e+01
24 3.5023928359069721e+01 -2.0265317738468417e+02 1.0716459705431049e+02
25 -1.4546277876487738e+02 2.0973027609541496e+01 -1.2144535851522171e+02
26 1.0987365276465498e+02 1.8142202765403476e+02 1.3660158894880757e+01
run_vdwl: 146.984418782184
run_coul: 231.552718447771
run_stress: ! |2-
6.0915007856838156e+02 6.3099838824423102e+02 4.5850607554549310e+02 -3.1002755587228529e+02 -2.9990072405370924e+01 1.3053392942843757e+02
run_forces: ! |2
21 -9.8190004451258179e+00 -9.2647209839754137e+00 3.5602652792868142e+01
22 -1.7981853924556582e+01 -5.1466292474179509e+00 -2.7099080824449683e+01
23 2.7159792255320504e+01 1.5032297318008172e+01 -7.6944157996404696e+00
19 2.4125661259633855e+00 -8.7927489495834799e-01 5.4234307798268855e+00
18 -6.3733286099871089e-01 4.7975690998211729e+00 -6.5669661826136148e+00
20 -2.7249482919955481e+00 -3.8905672633229722e+00 3.4620649386386178e+00
28 -2.4164705442321125e+01 9.4961850732044546e+00 -1.5922742944628450e+01
4 -8.8799856259659204e+00 3.3241617300288668e+00 -6.4497351833339280e+00
10 6.4064102255027365e+01 -7.5531370201594868e+01 -7.5546935814661325e+01
11 -7.3191636842038346e+00 -6.8854904578062648e+00 -1.7097042061708187e+01
12 1.7332228392863261e+01 1.1587346868424788e+01 -6.6950828934139412e+00
14 -4.2030077377596005e+00 8.3859907399272549e-01 -7.1469744464368024e+00
3 -2.4626005501506296e+02 1.0353984998006756e+02 8.5144829284640295e+01
6 1.1514346384921204e+02 -9.9343286537715102e+01 -1.4128641584477512e+02
7 4.4122093406572382e+00 -1.0659281597809141e+01 -4.1672980599867493e+01
15 -2.3373953646206069e-01 7.7706204798387661e+00 2.0010820558039732e+00
8 -1.9867781402617986e+01 2.2749027849638232e+01 5.6456538922288530e+01
9 1.3497172957239414e+01 6.1640093294898106e+00 5.3035463862509943e+01
16 5.2778367018314924e+01 -6.8528235621428024e+01 1.3739509534437326e+01
17 -1.8300930156419284e+01 1.7606503994603081e+01 3.7169152012489683e+01
5 -2.3921454141208414e+00 -1.8640281437312123e+00 1.0409774478944096e+01
13 7.3167791822564405e+00 -2.7360169821442826e+00 -4.0452212374013435e-01
2 1.9396999272425202e+01 1.2344971844181330e+01 -2.5333000837759226e+01
1 1.5318997633012293e+01 7.9282470099947048e+01 6.1573393434443460e+01
27 2.2655457281168090e+00 -3.4112829458217902e+01 1.0080954761238065e+01
29 2.2535478683856013e+01 2.4637922977176196e+01 5.7706045873779974e+00
24 1.1638937100298360e+01 -3.2222558430587675e+01 2.1229903540337908e+01
25 -2.9814598104604816e+01 3.4701195764509549e+00 -2.4986476262046722e+01
26 1.7326607847651687e+01 2.8422634525836045e+01 2.8030168332301861e+00
...

100
unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml Normal file
View File

@ -0,0 +1,100 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:15:10 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/charmmfsw/coul/long
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/charmmfsw/coul/long 7.0 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: ! |
lj14_1 2
lj14_2 2
lj14_3 2
lj14_4 2
implicit 0
cut_coul 0
natoms: 29
init_vdwl: 749.251705989054
init_coul: 225.827216988076
init_stress: ! |2-
2.1566095140225407e+03 2.1560531047871550e+03 4.6266529346629231e+03 -7.5506782023875098e+02 1.8227031486011814e+01 6.7620037626351427e+02
init_forces: ! |2
21 -6.9665038123089730e+01 -7.7245640085768130e+01 2.1699095792275619e+02
22 -1.0627531397934399e+02 -2.6762767335557303e+01 -1.6366194454774143e+02
23 1.7552261656840875e+02 1.0442570566366339e+02 -5.2822753610757431e+01
19 1.9902669093510341e+00 -7.2139165150241802e-01 5.5224966895600796e+00
18 3.5418447523262098e-01 4.7666949639274225e+00 -7.8523510617495518e+00
20 -2.9136759658601492e+00 -3.9878080918312104e+00 4.1255862946782385e+00
28 -1.7608374165795001e+02 7.3301639426416060e+01 -1.1852441664190688e+02
4 -7.9523020937332145e+00 2.1529967565619841e+00 -5.8368758916679502e+00
10 5.3094586512938429e+02 -6.1005662327714640e+02 -1.8379407965488210e+02
11 -3.2540715001197329e+00 -4.8802154133127029e+00 -1.0222990103856123e+01
12 2.0388091279691828e+01 1.0150742284371928e+01 -6.4963533021206388e+00
14 -4.4398053722661910e+00 1.0429912334197720e+00 -8.8467749777691118e+00
3 -1.3527534327452082e+02 -3.8712699889306765e+02 -1.4567473541283516e+02
6 -8.3040735327463381e+02 9.6005818925924541e+02 1.1483437199143220e+03
7 5.8120182391362604e+01 -3.3519868013524564e+02 -1.7141419883490710e+03
15 1.4978591163820745e-01 8.2844603475763012e+00 2.0021859378857072e+00
8 1.4294525310442253e+02 -1.0473937787456271e+02 4.0227446196005928e+02
9 8.0782705227829098e+01 7.9461550705663228e+01 3.5173827311707942e+02
16 4.6252784115967779e+02 -3.3138889992711017e+02 -1.1873829936309260e+03
17 -4.5576462080568979e+02 3.2171271713877371e+02 1.1992022990962453e+03
5 -3.0582453012424673e+00 -3.3883641997031209e+00 1.2083016433405959e+01
13 8.0249486509371852e+00 -3.2177003422982953e+00 -3.2678482165656081e-01
2 1.5804319667410343e+02 1.2736063749701505e+02 -1.8761878332809007e+02
1 -2.0618375130558434e+01 2.6955833530855466e+02 3.3303969217340159e+02
27 4.9789244542272257e+01 -2.1702149788720484e+02 8.7170398842712999e+01
29 1.2668890148458790e+02 1.4371742610115308e+02 3.1331339177050701e+01
24 3.5023928655461376e+01 -2.0265317699265404e+02 1.0716459660762018e+02
25 -1.4546278074057798e+02 2.0973026312212113e+01 -1.2144535936063421e+02
26 1.0987365505522544e+02 1.8142202910841047e+02 1.3660160528887058e+01
run_vdwl: 146.984418333719
run_coul: 231.552725961131
run_stress: ! |2-
6.0915008968811571e+02 6.3099838081275243e+02 4.5850607170133424e+02 -3.1002754682793403e+02 -2.9990069780615620e+01 1.3053393453920179e+02
run_forces: ! |2
21 -9.8190007373276114e+00 -9.2647198956789936e+00 3.5602652582750416e+01
22 -1.7981854995850391e+01 -5.1466303609713089e+00 -2.7099081350276776e+01
23 2.7159793746415861e+01 1.5032297555741883e+01 -7.6944152847992209e+00
19 2.4125640650501561e+00 -8.7927656747981853e-01 5.4234306831688412e+00
18 -6.3733187698960281e-01 4.7975693677488946e+00 -6.5669679631106268e+00
20 -2.7249464934230132e+00 -3.8905661747529630e+00 3.4620659708669037e+00
28 -2.4164706734321207e+01 9.4961842418766675e+00 -1.5922743500852999e+01
4 -8.8799860073584345e+00 3.3241623919790304e+00 -6.4497350519808929e+00
10 6.4064102152186308e+01 -7.5531369637128918e+01 -7.5546935459095678e+01
11 -7.3191638508600736e+00 -6.8854898294001972e+00 -1.7097042144309583e+01
12 1.7332229235751768e+01 1.1587346258874572e+01 -6.6950839103949100e+00
14 -4.2030076856419818e+00 8.3859883187277029e-01 -7.1469744247797582e+00
3 -2.4626005477914342e+02 1.0353984934087974e+02 8.5144829036555933e+01
6 1.1514346823163386e+02 -9.9343289799744497e+01 -1.4128641892004165e+02
7 4.4122088674494888e+00 -1.0659280227837462e+01 -4.1672977065114083e+01
15 -2.3373989937748721e-01 7.7706202291388324e+00 2.0010826243313318e+00
8 -1.9867785374340034e+01 2.2749029807824162e+01 5.6456538707386606e+01
9 1.3497174248527294e+01 6.1640073026156017e+00 5.3035464571236112e+01
16 5.2778365701162542e+01 -6.8528234397569662e+01 1.3739513472082363e+01
17 -1.8300929035647204e+01 1.7606505158419548e+01 3.7169146794031612e+01
5 -2.3921452052382874e+00 -1.8640271537990853e+00 1.0409774877440578e+01
13 7.3167793046676231e+00 -2.7360170830865727e+00 -4.0452201578913238e-01
2 1.9396998539676865e+01 1.2344970897516079e+01 -2.5332999435007466e+01
1 1.5318995910125460e+01 7.9282469634690031e+01 6.1573392699889702e+01
27 2.2655452453828886e+00 -3.4112828807137646e+01 1.0080954351469114e+01
29 2.2535479912998230e+01 2.4637922728071242e+01 5.7706056704399087e+00
24 1.1638937309868592e+01 -3.2222557388852941e+01 2.1229902851357355e+01
25 -2.9814598859424500e+01 3.4701185326760626e+00 -2.4986476479246740e+01
26 1.7326609064046309e+01 2.8422635043514923e+01 2.8030181117927224e+00
...

93
unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml Normal file
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@ -0,0 +1,93 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:04:12 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/class2/coul/cut
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/class2/coul/cut 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 2
natoms: 29
init_vdwl: 33.5760671323649
init_coul: -127.494586297384
init_stress: ! |2-
5.5163144467457478e+01 3.9846950837649651e+01 9.5522889906792471e+01 -2.3631191561489757e+01 -2.9802974726562206e+00 2.2984638416695610e+01
init_forces: ! |2
21 -4.1138688397520318e-01 -1.8740109821606923e+00 -1.0345002325225638e+00
22 -3.0471858487710066e+00 -2.9861448324307371e-02 -3.8889783656813315e-01
23 2.9545945793935693e+00 6.4777880120040010e-01 1.9491814099503679e+00
19 1.6184916284288355e+00 -1.6590565313232581e+00 5.6549724316928520e+00
18 1.2605808733637420e+00 6.6508183739732036e+00 -9.8929711318646483e+00
20 -3.4522333019497489e+00 -3.1789432593910099e+00 4.2590217032485569e+00
28 -2.5218777861769843e+00 -2.1240703931003635e+00 -9.0472621239313922e-01
4 -7.2875684797880880e-01 2.0868595215421112e-01 -8.6473352853737184e-01
10 1.7658277866740992e+01 -2.0684507640892981e+01 -6.3023078925026157e+00
11 -1.2086727427264750e+00 5.5964752393086847e-01 -1.4598996975986502e+00
12 4.4770536048691199e+00 -2.5676983237221418e-01 8.4786200053429872e-01
14 -1.5595411669675718e+00 5.1556769694758375e-01 -8.7949029401031875e-01
3 -5.2283452338232044e+00 -1.5205690566856013e+01 -5.8890924887767060e+00
6 -2.4747855705575020e+01 2.6251922076383739e+01 2.7866806914307247e+01
7 9.8580922786126568e-01 -8.7639404521171205e+00 -4.6719019784443539e+01
15 2.1121500161329840e-01 6.8577406628792859e-01 -6.7018401222215940e-01
8 1.5461815065370397e+00 1.4056010286082161e+00 1.5560182608292861e+01
9 4.7443028902038007e+00 -2.5248805051605503e+00 1.4570193607174119e+01
16 1.3520159240168466e+01 -1.1061345096844661e+01 -3.3139124922887127e+01
17 -1.6217705304328209e+01 1.5659976667151788e+01 2.9371470714074434e+01
5 -6.4943181199305966e-01 2.8787749153501008e-01 1.0606658023020483e+00
13 4.2731536733869313e-01 -3.3242273661205851e-01 -2.3707601188540428e-02
2 6.5294986203788286e+00 2.9443213586878461e+00 -9.1953699642468898e+00
1 1.4984863630185772e+00 1.0981050216641080e+01 1.3619489515652880e+01
27 -9.0044476570438503e-01 1.6400956777130575e+00 -7.5912971444220345e-01
29 4.1625007105019449e+00 1.3702046178964156e-01 2.2389851490745278e+00
24 -7.5610944907602184e-01 1.0825609892128716e+00 2.3994802764035268e+00
25 -2.7152126108751515e+00 -2.0945824212218374e+00 -1.3472288081782424e+00
26 2.5502919795026635e+00 1.3138348415960455e-01 7.2071989675141057e-02
run_vdwl: 31.2868390409629
run_coul: -133.427833092137
run_stress: ! |2-
5.2160863497586838e+01 3.2834169266753790e+01 7.8345659555157752e+01 -2.3242356168151407e+01 -1.4004724841548939e+00 2.2290503453930789e+01
run_forces: ! |2
21 -6.1785135121508095e-01 -2.1361379279700072e+00 -5.8512325773982921e-01
22 -3.1079050108257031e+00 5.2267767623570771e-02 -6.3096546369324424e-01
23 3.2197653339401491e+00 8.1427197627467363e-01 1.7445305639017428e+00
19 2.0320703699600453e+00 -1.3422525066507403e+00 5.7807903463178958e+00
18 8.0088184640572546e-01 6.2265501811392632e+00 -9.4571311351534462e+00
20 -3.4116704061770506e+00 -3.0736433749535874e+00 3.7369185994062657e+00
28 -2.5908703586073316e+00 -1.3834301314475286e+00 -1.3848962189197769e+00
4 -6.8886659848921994e-01 1.9679312352460565e-01 -8.5820819628727285e-01
10 1.6854473237872167e+01 -1.9760977747635575e+01 -6.2576778167669520e+00
11 -1.2025064120867381e+00 6.3542551190177599e-01 -1.3698434249415565e+00
12 4.4691908221339443e+00 -2.7137917605663620e-01 7.9340701872256003e-01
14 -1.5525114098302235e+00 5.0980666943060238e-01 -7.8757083267495898e-01
3 -5.1580935290817420e+00 -1.4240619621467227e+01 -5.5570945689037181e+00
6 -2.2208670273705508e+01 2.2938288171208598e+01 2.0216995266675436e+01
7 9.4487346951683215e-01 -7.2831528464181554e+00 -3.7061880535496442e+01
15 2.0063413660118906e-01 6.6664589059323442e-01 -6.8577497014364763e-01
8 2.9749106764019256e-01 2.6138512102222942e+00 1.4566249733696596e+01
9 4.5159581074344981e+00 -3.1333510544460834e+00 1.3442553266536963e+01
16 1.1884837140172593e+01 -1.0137880267624070e+01 -2.8966733946137431e+01
17 -1.4646951573106861e+01 1.4913260945855075e+01 2.5104716479256638e+01
5 -6.3501172331105471e-01 3.0367622972631625e-01 1.0242836391806447e+00
13 3.8862946681639782e-01 -3.0833565273236963e-01 -3.6184372164797779e-02
2 5.6280699831696763e+00 1.9367298426226680e+00 -8.1463622317215911e+00
1 1.9130321536845847e+00 1.0491269009708587e+01 1.2503341841064177e+01
27 -6.6952755589313262e-01 1.3618652860121270e+00 -4.8437698234111803e-01
29 4.2524060101557897e+00 2.6532812422936525e-01 2.2237584633683567e+00
24 -2.6081380163823903e-01 -1.7484835327317955e-02 3.1670977349077774e+00
25 -3.7492709025608604e+00 -1.9481729171821436e+00 -2.2234300833216647e+00
26 3.0982077610249736e+00 1.1107881198386880e+00 1.8861108337241206e-01
...

90
unittest/force-styles/tests/mol-pair-lj_gromacs.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 29 16:56:24 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/gromacs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/gromacs 7.0 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: ! ""
natoms: 29
init_vdwl: 749.251137926933
init_coul: 0
init_stress: ! |2-
2.1793860702765442e+03 2.1988973006739548e+03 4.6653997757046463e+03 -7.5956547840977657e+02 2.4751222555462579e+01 6.6652036392888783e+02
init_forces: ! |2
21 -7.1566111224941466e+01 -8.1615827868082974e+01 2.2589571836321912e+02
22 -1.0808840768280938e+02 -2.6193799457291625e+01 -1.6957912850017635e+02
23 1.7964463869979215e+02 1.0782102703536296e+02 -5.6305812800990886e+01
19 3.1550999538731934e-04 -2.3547436076981214e-04 1.7446585950403025e-03
18 -1.8906384130316218e-02 -3.3289903319877120e-02 3.1002159524994338e-02
20 -9.9838046573368978e-04 -1.0247297702073541e-03 3.7554152920346243e-04
28 -1.8041315712092242e+02 7.7534077323673401e+01 -1.2206962346673878e+02
4 -7.8711096705734178e+00 2.1350518625352004e+00 -5.5954532185292409e+00
10 5.3118875219106906e+02 -6.1040990846582008e+02 -1.8355872692632030e+02
11 -2.3530157705659089e+00 -5.9077647630874743e+00 -9.6590731306483839e+00
12 1.7527175533257864e+01 1.0633135125931815e+01 -7.9254547977128738e+00
14 -3.3852681640762352e+00 6.8636522241558806e-01 -8.7507232324127902e+00
3 -1.3528903744071795e+02 -3.8704313350789641e+02 -1.4568978426110141e+02
6 -8.3190665577017865e+02 9.6394165359849262e+02 1.1509101493138858e+03
7 5.8203416066086497e+01 -3.3609013622066345e+02 -1.7179626006589660e+03
15 -2.0454548597533184e-01 8.4846210333850411e+00 3.0131584888936684e+00
8 1.4451392646293456e+02 -1.0927476052490434e+02 3.9990594285329479e+02
9 7.9156945283109010e+01 8.5273009784086454e+01 3.5032175698457490e+02
16 4.6326331470737182e+02 -3.3087730575251749e+02 -1.1893030172945128e+03
17 -4.5334322060638561e+02 3.1554297967903818e+02 1.2058423415750960e+03
5 -2.5176757267276133e+00 -4.0521510680612858e+00 1.2152704057983797e+01
13 8.0986467977388905e+00 -3.2098054691860876e+00 -1.4896764422516037e-01
2 1.5828554633239543e+02 1.3025008851080227e+02 -1.8629682361873012e+02
1 -2.3333371439495661e+01 2.6994575219508323e+02 3.3272825313673854e+02
27 5.1810361121351349e+01 -2.2705479029845463e+02 9.0849203605408761e+01
29 1.2861062995923899e+02 1.4952717734503142e+02 3.1216039459072466e+01
24 3.6591426187016836e+01 -2.1181596907066427e+02 1.1218306307928425e+02
25 -1.4851496071422233e+02 2.3907129289749438e+01 -1.2485640694330584e+02
26 1.1191134673083012e+02 1.8789783456849366e+02 1.2650143217269781e+01
run_vdwl: 146.15575719602
run_coul: 0
run_stress: ! |2-
6.2608035182867502e+02 6.7186461286200517e+02 4.8484847453761853e+02 -3.1994914560659902e+02 -2.8454770801518002e+01 1.2292146057509750e+02
run_forces: ! |2
21 -9.9359866079055514e+00 -1.2018044268816880e+01 3.8871033597676345e+01
22 -1.8317759455531416e+01 -4.4399925525744806e+00 -2.9440613291059400e+01
23 2.8242488788859244e+01 1.6470730203128170e+01 -9.4179961635146547e+00
19 2.5237035695420342e-04 -2.3897699023843862e-04 1.6765558437881385e-03
18 -1.8105964829099427e-02 -3.1466548764589292e-02 2.9611748980726414e-02
20 -8.8360803344684634e-04 -9.1649277814230036e-04 3.6622203059894030e-04
28 -2.5472491462737928e+01 1.1754687221646966e+01 -1.7174776671148638e+01
4 -8.6006926302907907e+00 3.1744204069114930e+00 -6.2092172936082353e+00
10 6.4812482412786068e+01 -7.6374988223988879e+01 -7.5660088701897905e+01
11 -6.2988689831808973e+00 -8.0952577500251213e+00 -1.6391411468971999e+01
12 1.4369447518025066e+01 1.2193303985668861e+01 -8.2528018928818252e+00
14 -2.7952390796961164e+00 4.3888836965868994e-01 -7.1101044440471428e+00
3 -2.4823736955439679e+02 1.0508781293562058e+02 8.6172402565047776e+01
6 1.1683402205982716e+02 -9.8726785920479415e+01 -1.4208741138786152e+02
7 3.8041576190481150e+00 -1.0704953181094805e+01 -4.2399881130260994e+01
15 -3.9779450267415739e-01 8.1106062400072290e+00 3.0711091987572563e+00
8 -1.9935816728655603e+01 1.9886802961162925e+01 5.5348113833615706e+01
9 1.1205804474540194e+01 1.3198927882661575e+01 4.9879830767324208e+01
16 5.2787469620402128e+01 -6.7733542160278702e+01 1.5088305226468673e+01
17 -1.4633172229966092e+01 1.0014125748924098e+01 4.0800214563713354e+01
5 -1.7308376011665407e+00 -2.5575751500351536e+00 1.0273464100488859e+01
13 7.3377131420587967e+00 -2.7954994026129980e+00 -1.0299429376473945e-01
2 1.8550229074295306e+01 1.4016240276207807e+01 -2.2757526592444570e+01
1 1.2964048166307254e+01 8.0892504914468461e+01 6.0323138623572646e+01
27 3.4724766463282917e+00 -3.8995419418540514e+01 1.1703248881149843e+01
29 2.2007769118978800e+01 2.7247221587063649e+01 5.4673542804259307e+00
24 1.2413323041041599e+01 -3.6423443806571285e+01 2.3794728955241478e+01
25 -3.0031401614640423e+01 5.3796404363583212e+00 -2.5778429343614480e+01
26 1.7604735970849916e+01 3.1032210684062360e+01 1.9586535547389803e+00
...

90
unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 29 23:00:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/gromacs/coul/gromacs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: lj/gromacs/coul/gromacs 7.0 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: ! ""
natoms: 29
init_vdwl: 749.251137926933
init_coul: -94.9886402094888
init_stress: ! |2-
2.1552561531218485e+03 2.1550255017432773e+03 4.6249224326075973e+03 -7.5359058306584893e+02 1.7747577837935879e+01 6.7153011411602813e+02
init_forces: ! |2
21 -6.9216801107529506e+01 -7.7540425740314305e+01 2.1556702302226054e+02
22 -1.0638935735173213e+02 -2.6270893015502544e+01 -1.6297592475219733e+02
23 1.7499638826838913e+02 1.0435702176947638e+02 -5.2085454299464210e+01
19 1.5901967579483638e+00 -1.2252505432489043e+00 5.9348510556003458e+00
18 1.3198601303612076e+00 6.3729237492223865e+00 -9.7031056018612176e+00
20 -3.1764300504932810e+00 -4.1816263924393864e+00 4.5950672663569696e+00
28 -1.7529561093172813e+02 7.2824409510325737e+01 -1.1821767641024830e+02
4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00
10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02
11 -3.3238151558098248e+00 -4.6622820412480737e+00 -1.0103869960811206e+01
12 2.0852131158021709e+01 9.8436645223302115e+00 -6.6236969819772060e+00
14 -4.5407369802833024e+00 1.2542329727829518e+00 -8.8243401990041868e+00
3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02
6 -8.2984753171651244e+02 9.6016320279506215e+02 1.1479161709711789e+03
7 5.7790982692984755e+01 -3.3549002025538402e+02 -1.7142784722881597e+03
15 9.4399958785642155e-02 8.4261817895351943e+00 1.9685504399990159e+00
8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02
9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02
16 4.6221413953962661e+02 -3.3100415606026348e+02 -1.1865818790383155e+03
17 -4.5573958432062608e+02 3.2078844526438775e+02 1.1988062651520911e+03
5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01
13 8.0016196813840050e+00 -3.0548108866452219e+00 -3.3344546260108471e-01
2 1.5827172078122189e+02 1.2722226878839314e+02 -1.8784141436248217e+02
1 -2.1237559496910045e+01 2.6925994468916957e+02 3.3336901232630009e+02
27 4.8633559941452859e+01 -2.1563836677030434e+02 8.6569402670577887e+01
29 1.2695735068811611e+02 1.4275665966842291e+02 3.1866592810219235e+01
24 3.4720244901083518e+01 -2.0076355780992097e+02 1.0771713240706835e+02
25 -1.4503795822090635e+02 2.0526762169051700e+01 -1.2092011583004250e+02
26 1.0971819224108398e+02 1.7984401229212241e+02 1.3122085472149342e+01
run_vdwl: 147.106223505251
run_coul: -88.0181496295026
run_stress: ! |2-
6.0473673500614530e+02 6.2468290742213208e+02 4.5723269818457078e+02 -3.0636033356604156e+02 -2.7697660163542309e+01 1.2424596365996064e+02
run_forces: ! |2
21 -9.2996435734693979e+00 -9.7112803360741147e+00 3.4275230308096020e+01
22 -1.8328831615598830e+01 -4.5784962683180899e+00 -2.6511981530769187e+01
23 2.6350733448566761e+01 1.5314306924839622e+01 -6.7524710023215677e+00
19 2.0659518977595299e+00 -1.5604856358322019e+00 5.5957940240817141e+00
18 2.2116782957255141e-01 6.8668483269884364e+00 -7.9775022652038485e+00
20 -2.9208126649228521e+00 -4.1104827973220139e+00 3.6726287424252271e+00
28 -2.3515150345794389e+01 8.8574909946771463e+00 -1.5691635313340278e+01
4 -8.7492567283090263e+00 3.2826600712649410e+00 -6.5529992331834324e+00
10 6.4056301224226530e+01 -7.5497227469537208e+01 -7.5488789359613989e+01
11 -7.4130718443226131e+00 -6.6926501053343390e+00 -1.7013146563054732e+01
12 1.7823653418358468e+01 1.1384723402053535e+01 -6.7994740155030762e+00
14 -4.3211606596874050e+00 1.0459777790671654e+00 -7.1177090446032070e+00
3 -2.4589142354441532e+02 1.0308967796017140e+02 8.4915025450855552e+01
6 1.1601659265069097e+02 -9.9548533013862013e+01 -1.4186378024518066e+02
7 3.8305696134925711e+00 -1.0848631948937308e+01 -4.2030935219195563e+01
15 -2.8522141189532446e-01 7.8447367612325438e+00 1.9580561988106853e+00
8 -2.0151208426198728e+01 2.2723632239461111e+01 5.6642537901157702e+01
9 1.3841034325332599e+01 6.0239966665819278e+00 5.3329932980427941e+01
16 5.2328744483151631e+01 -6.7952312359117400e+01 1.4731525384678141e+01
17 -1.8341951384201863e+01 1.6737505351966501e+01 3.6796280312203002e+01
5 -2.2205547755496640e+00 -1.8705786897575125e+00 1.0433248492709971e+01
13 7.2933361929821308e+00 -2.5792036639391167e+00 -4.0831889828000661e-01
2 1.9597653216372638e+01 1.1990817387976653e+01 -2.5458994025283527e+01
1 1.4638986050558614e+01 7.9003500887296738e+01 6.1783710067766307e+01
27 1.0626051530702441e+00 -3.2326397779922907e+01 9.4000010798252909e+00
29 2.3208115385261358e+01 2.3808036015088103e+01 6.4468020318486037e+00
24 1.0934877607047740e+01 -3.0753036692271866e+01 2.1479344426514839e+01
25 -2.9420615617561008e+01 3.0786845149171138e+00 -2.4386104157423823e+01
26 1.7588580095482119e+01 2.6976721476643121e+01 2.5937234715558533e+00
...

97
unittest/force-styles/tests/mol-pair-tip4p_long.yaml Normal file
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@ -0,0 +1,97 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:37:18 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair tip4p/long
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-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0
init_coul: 220.904555359383
init_stress: ! |-
-3.1383522071804158e+01 -4.1960152113677644e+01 -3.8477634382983439e+01 1.2128496669147679e-01 -1.1198183080297536e+01 6.5268065842458656e+00
init_forces: ! |2
8 -1.4944738413316052e+00 4.5568557152238283e+00 2.3556173395822269e+00
10 -2.6110782215753048e-01 3.6476179750311333e-01 -2.2728997157574121e-01
11 -9.3766462457826905e-01 1.0563563299185068e+00 -5.5775022539970631e-01
12 2.8818522397941928e+00 -5.4162419106234894e-01 1.4389000151728266e+00
13 -7.5720425159299595e-02 3.8772041103398963e-02 -1.8346431648817585e-01
14 -1.0557020156519512e+00 3.6717714938726143e-01 -1.0728817695848940e-01
21 1.5279890933802478e+00 3.2050983299936133e+00 -6.7676269505726276e+00
22 4.4657588078956723e+00 1.0585032152255676e+00 5.8268290139589860e+00
23 -6.2938601634201303e+00 -3.9616631352879410e+00 1.3192732707154482e+00
2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
3 1.3516729385656326e-02 -8.3981675119811638e-02 1.3800938031093543e-02
4 -7.9314978889013857e-02 1.6212643266693107e-02 -2.3663785465653561e-01
6 1.4667908736646822e+00 -3.8991837337279565e+00 -2.5411858592494596e+00
7 -6.7512752271559159e-02 8.9321193431929236e-01 3.8067644595952399e+00
19 1.9911596893384120e+00 -7.2195675725850206e-01 5.5334689749229105e+00
15 3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
18 3.7211451024737952e-01 4.7949556440316261e+00 -7.9026298092983307e+00
20 -2.9127135301570397e+00 -4.0021946638596519e+00 4.1375019377447915e+00
9 1.5618105874324246e+00 -5.8578891996706437e+00 1.3701350515471384e+00
27 -1.5366446134631597e+00 7.3612903591829397e+00 -2.7208483294328234e+00
28 6.4035032875423159e+00 -2.1779017025677483e+00 4.1727109672631357e+00
29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
16 -9.0625899241785468e-01 -4.0978261630457780e-01 2.0869169313568565e+00
17 -2.2809774497744830e+00 6.2063926325737908e+00 -6.6646229271776178e+00
1 2.6118798121573339e+00 -5.1644240368157168e-01 1.8001437196967410e-01
5 -5.4637120859630939e-01 6.5600989679059629e-01 -6.8980117595427104e-02
25 4.9746167445264264e+00 -5.2361422570157790e-01 3.9262159421100877e+00
24 -1.0816004906486070e+00 6.8108467987003323e+00 -3.6672013590293373e+00
26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
run_vdwl: 0
run_coul: 220.048510859325
run_stress: ! |-
-3.2535424832930019e+01 -4.2286524075903131e+01 -3.8162313208279478e+01 -4.1743354710271896e-01 -1.2139232458029813e+01 5.8729467776122277e+00
run_forces: ! |2
8 -1.4124231673653769e+00 4.5103522011087218e+00 2.3342920102440403e+00
10 -2.6235523448699766e-01 3.5757233063187277e-01 -2.3417827221851351e-01
11 -9.3594524483215680e-01 1.0583932974703241e+00 -5.4054985783631648e-01
12 2.8734736478986935e+00 -5.2369178235061564e-01 1.4455704041055824e+00
13 -8.4886264911342699e-02 2.7649029763421085e-02 -1.8007451630217339e-01
14 -1.0584924718013251e+00 3.7660596014862868e-01 -9.7984064821398389e-02
21 1.6073193457487478e+00 3.0641132400813054e+00 -6.7626431241090277e+00
22 4.7465924706127307e+00 1.2150404360141627e+00 5.8893302084534209e+00
23 -6.6490042695559275e+00 -3.9871914593958206e+00 1.2434831896174121e+00
2 -2.6939190738423663e-01 -2.8744087695580736e+00 -1.1967949910131610e+00
3 1.2241135645135771e-02 -8.6362308224595855e-02 1.1995426233952385e-02
4 -7.0078081577080231e-02 1.4086570549491383e-02 -2.4078706748322398e-01
6 1.4298787244106805e+00 -3.8679855040858215e+00 -2.4359356032175739e+00
7 -2.8086280811704004e-02 8.7464586204498906e-01 3.6888214179346623e+00
19 2.4130269465315481e+00 -3.6969316688457571e-01 5.7255888895370948e+00
15 3.6566431724606685e-01 -2.1408413234424195e-01 -1.0347874829171970e+00
18 -1.0367666932119959e-01 4.2968689902744623e+00 -7.6416292443809883e+00
20 -2.8499218759756748e+00 -3.8615438627050023e+00 3.6703556042733458e+00
9 1.5527910417285362e+00 -5.9309328825446554e+00 1.4750790176848587e+00
27 -1.6939299606678804e+00 7.5603905691193454e+00 -2.6741555445541247e+00
28 6.6722824605425552e+00 -2.2264192462822541e+00 4.2717918034742217e+00
29 -4.6475424291369931e+00 -5.3273838372420599e+00 -1.6341408291562105e+00
16 -9.0367323048165127e-01 -4.2277164147395230e-01 2.1071808187769565e+00
17 -2.3201090242227158e+00 6.3375931983791283e+00 -6.7748042498550483e+00
1 2.6131680688578154e+00 -4.8342036562208102e-01 1.7840269686868443e-01
5 -5.3142632409359181e-01 6.5625319261530102e-01 -7.2314716767237025e-02
25 5.4119777555846147e+00 -3.6930902052235925e-01 4.3221517005393322e+00
24 -1.2659428719544588e+00 6.9952347078745021e+00 -3.8287643151949902e+00
26 -4.6115306062268111e+00 -6.7996016068395502e+00 -1.0144993079163778e+00
...

97
unittest/force-styles/tests/mol-pair-tip4p_table.yaml Normal file
View File

@ -0,0 +1,97 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:37:58 202
epsilon: 1e-13
prerequisites: ! |
atom full
pair tip4p/long
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style pppm/tip4p 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: tip4p/long 5 2 5 1 0.15 10.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
qdist 0
typeO 0
typeH 0
typeA 0
typeB 0
natoms: 29
init_vdwl: 0
init_coul: 220.904588455609
init_stress: ! |-
-3.1383502859909637e+01 -4.1960147680811339e+01 -3.8477621894425063e+01 1.2128693576568650e-01 -1.1198174484192357e+01 6.5268101804125758e+00
init_forces: ! |2
8 -1.4944745220644795e+00 4.5568554935656760e+00 2.3556193252835120e+00
10 -2.6110770648963572e-01 3.6476218699487634e-01 -2.2729058550858475e-01
11 -9.3766468714515061e-01 1.0563570081719669e+00 -5.5775016157678947e-01
12 2.8818523254148416e+00 -5.4162403515017832e-01 1.4388991913191826e+00
13 -7.5720341868659613e-02 3.8771870463785031e-02 -1.8346420143728470e-01
14 -1.0557021360462451e+00 3.6717699327037651e-01 -1.0728805745474071e-01
21 1.5279888786792322e+00 3.2050984015883812e+00 -6.7676266860945882e+00
22 4.4657560788388375e+00 1.0585017750862749e+00 5.8268274399136137e+00
23 -6.2938570049582916e+00 -3.9616619683096346e+00 1.3192742125017083e+00
2 -1.9557447317357343e-01 -2.8434285081522317e+00 -1.2037651950271924e+00
3 1.3516844150295323e-02 -8.3981785038778553e-02 1.3800818845692831e-02
4 -7.9314985076196248e-02 1.6213100389693782e-02 -2.3663766119408827e-01
6 1.4667903191215950e+00 -3.8991829622876093e+00 -2.5411875245190760e+00
7 -6.7513514974672978e-02 8.9321191577998205e-01 3.8067623271034696e+00
19 1.9911576767872563e+00 -7.2195818815492241e-01 5.5334687249487846e+00
15 3.5162903411425839e-01 -1.9165356159914390e-01 -1.0148654643051216e+00
18 3.7211511069553910e-01 4.7949556293408628e+00 -7.9026308008731894e+00
20 -2.9127117202365591e+00 -4.0021932942639236e+00 4.1375029574097324e+00
9 1.5618123600658955e+00 -5.8578897456975190e+00 1.3701369934457412e+00
27 -1.5366445967237492e+00 7.3612905716173955e+00 -2.7208485231056985e+00
28 6.4035005649493479e+00 -2.1779026033513014e+00 4.1727097093108574e+00
29 -4.5201927345996555e+00 -5.1735150000565087e+00 -1.4886414114327997e+00
16 -9.0625805460302078e-01 -4.0978370328345709e-01 2.0869175997671325e+00
17 -2.2809776493900387e+00 6.2063930073255085e+00 -6.6646230430238358e+00
1 2.6118783627068871e+00 -5.1644283795893764e-01 1.8001269168409229e-01
5 -5.4637104265427694e-01 6.5601084479287308e-01 -6.8979874489125209e-02
25 4.9746148340477232e+00 -5.2361546171101681e-01 3.9262151074199716e+00
24 -1.0816004631366958e+00 6.8108468983813912e+00 -3.6672016067889390e+00
26 -4.3769267564308079e+00 -6.4816120417538805e+00 -8.1534630212244097e-01
run_vdwl: 0
run_coul: 220.048541377423
run_stress: ! |-
-3.2535405916224512e+01 -4.2286526215363089e+01 -3.8162304092021678e+01 -4.1742748647560030e-01 -1.2139227317063249e+01 5.8729501738513443e+00
run_forces: ! |2
8 -1.4124236133803434e+00 4.5103519470052440e+00 2.3342939104384985e+00
10 -2.6235506334999131e-01 3.5757268720932400e-01 -2.3417893643720158e-01
11 -9.3594544743035835e-01 1.0583939420604174e+00 -5.4054986589332599e-01
12 2.8734741786398170e+00 -5.2369188362701680e-01 1.4455694473537846e+00
13 -8.4886198171748181e-02 2.7648979597421929e-02 -1.8007437885365010e-01
14 -1.0584925211398808e+00 3.7660569088986723e-01 -9.7983950072822318e-02
21 1.6073189487148916e+00 3.0641134602207658e+00 -6.7626425202537233e+00
22 4.7465898385759111e+00 1.2150390778261659e+00 5.8893287037989293e+00
23 -6.6490012091986657e+00 -3.9871903064823808e+00 1.2434840445445134e+00
2 -2.6939257921550613e-01 -2.8744098401696889e+00 -1.1967928088793305e+00
3 1.2241259773574325e-02 -8.6362408992429140e-02 1.1995342559376516e-02
4 -7.0078077055623619e-02 1.4087069024816368e-02 -2.4078691820694409e-01
6 1.4298780394211723e+00 -3.8679850343094273e+00 -2.4359369048563075e+00
7 -2.8086639919708251e-02 8.7464641544273769e-01 3.6888195452226435e+00
19 2.4130248299281480e+00 -3.6969491557297141e-01 5.7255889563403839e+00
15 3.6566403882131659e-01 -2.1408431113338988e-01 -1.0347870333586919e+00
18 -1.0367602029395590e-01 4.2968689122358867e+00 -7.6416306203848512e+00
20 -2.8499198414634797e+00 -3.8615423159636864e+00 3.6703562849190474e+00
9 1.5527926392812765e+00 -5.9309339716964642e+00 1.4750811061607958e+00
27 -1.6939302030776722e+00 7.5603906120245083e+00 -2.6741556990278545e+00
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29 -4.6475400156920399e+00 -5.3273833485575768e+00 -1.6341391006631409e+00
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...