forked from lijiext/lammps
add conversion to pair styles tersoff/zbl and tersoff/zbl/omp
This commit is contained in:
parent
43276c8387
commit
c6b16577f6
src
unittest/formats
|
@ -433,7 +433,6 @@ void PairTersoff::read_file(char *file)
|
|||
if (kname == elements[kelement]) break;
|
||||
if (kelement == nelements) continue;
|
||||
|
||||
|
||||
// load up parameter settings and error check their values
|
||||
|
||||
if (nparams == maxparam) {
|
||||
|
|
|
@ -71,9 +71,15 @@ void PairTersoffZBL::read_file(char *file)
|
|||
// open file on proc 0
|
||||
|
||||
if (comm->me == 0) {
|
||||
PotentialFileReader reader(lmp, file, "Tersoff");
|
||||
PotentialFileReader reader(lmp, file, "TersoffZBL", unit_convert_flag);
|
||||
char * line;
|
||||
|
||||
// transparently convert units for supported conversions
|
||||
|
||||
int unit_convert = reader.get_unit_convert();
|
||||
double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
|
||||
unit_convert);
|
||||
|
||||
while((line = reader.next_line(NPARAMS_PER_LINE))) {
|
||||
try {
|
||||
ValueTokenizer values(line);
|
||||
|
@ -97,7 +103,6 @@ void PairTersoffZBL::read_file(char *file)
|
|||
if (kname == elements[kelement]) break;
|
||||
if (kelement == nelements) continue;
|
||||
|
||||
|
||||
// load up parameter settings and error check their values
|
||||
|
||||
if (nparams == maxparam) {
|
||||
|
@ -128,6 +133,11 @@ void PairTersoffZBL::read_file(char *file)
|
|||
params[nparams].ZBLcut = values.next_double();
|
||||
params[nparams].ZBLexpscale = values.next_double();
|
||||
params[nparams].powermint = int(params[nparams].powerm);
|
||||
|
||||
if (unit_convert) {
|
||||
params[nparams].biga *= conversion_factor;
|
||||
params[nparams].bigb *= conversion_factor;
|
||||
}
|
||||
} catch (TokenizerException & e) {
|
||||
error->one(FLERR, e.what());
|
||||
}
|
||||
|
|
|
@ -92,9 +92,16 @@ void PairTersoffZBLOMP::read_file(char *file)
|
|||
// open file on proc 0
|
||||
|
||||
if (comm->me == 0) {
|
||||
PotentialFileReader reader(PairTersoff::lmp, file, "Tersoff");
|
||||
PotentialFileReader reader(PairTersoff::lmp, file, "TersoffZBLOMP",
|
||||
unit_convert_flag);
|
||||
char * line;
|
||||
|
||||
// transparently convert units for supported conversions
|
||||
|
||||
int unit_convert = reader.get_unit_convert();
|
||||
double conversion_factor = utils::get_conversion_factor(utils::ENERGY,
|
||||
unit_convert);
|
||||
|
||||
while((line = reader.next_line(NPARAMS_PER_LINE))) {
|
||||
try {
|
||||
ValueTokenizer values(line);
|
||||
|
@ -118,7 +125,6 @@ void PairTersoffZBLOMP::read_file(char *file)
|
|||
if (kname == elements[kelement]) break;
|
||||
if (kelement == nelements) continue;
|
||||
|
||||
|
||||
// load up parameter settings and error check their values
|
||||
|
||||
if (nparams == maxparam) {
|
||||
|
@ -149,6 +155,11 @@ void PairTersoffZBLOMP::read_file(char *file)
|
|||
params[nparams].ZBLcut = values.next_double();
|
||||
params[nparams].ZBLexpscale = values.next_double();
|
||||
params[nparams].powermint = int(params[nparams].powerm);
|
||||
|
||||
if (unit_convert) {
|
||||
params[nparams].biga *= conversion_factor;
|
||||
params[nparams].bigb *= conversion_factor;
|
||||
}
|
||||
} catch (TokenizerException & e) {
|
||||
error->one(FLERR, e.what());
|
||||
}
|
||||
|
|
|
@ -388,6 +388,94 @@ TEST_F(PairUnitConvertTest, tersoff_table)
|
|||
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
|
||||
}
|
||||
|
||||
TEST_F(PairUnitConvertTest, tersoff_zbl)
|
||||
{
|
||||
// check if the prerequisite pair style is available
|
||||
if (!info->has_style("pair", "tersoff/zbl")) GTEST_SKIP();
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("units metal");
|
||||
lmp->input->one("read_data test_pair_unit_convert.data");
|
||||
lmp->input->one("pair_style tersoff/zbl");
|
||||
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
|
||||
lmp->input->one("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// copy pressure, energy, and force from first step
|
||||
double pold;
|
||||
lmp->output->thermo->evaluate_keyword("press", &pold);
|
||||
double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
|
||||
double **f = lmp->atom->f;
|
||||
for (int i = 0; i < 4; ++i)
|
||||
for (int j = 0; j < 3; ++j)
|
||||
fold[i][j] = f[i][j];
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("clear");
|
||||
lmp->input->one("units real");
|
||||
lmp->input->one("read_data test_pair_unit_convert.data");
|
||||
lmp->input->one("pair_style tersoff/zbl");
|
||||
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
|
||||
lmp->input->one("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
double pnew;
|
||||
lmp->output->thermo->evaluate_keyword("press", &pnew);
|
||||
EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
|
||||
double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
|
||||
EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
|
||||
|
||||
f = lmp->atom->f;
|
||||
for (int i = 0; i < 4; ++i)
|
||||
for (int j = 0; j < 3; ++j)
|
||||
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
|
||||
}
|
||||
|
||||
TEST_F(PairUnitConvertTest, tersoff_zbl_omp)
|
||||
{
|
||||
// check if the prerequisite pair style is available
|
||||
if (!info->has_style("pair", "tersoff/zbl/omp")) GTEST_SKIP();
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("package omp 4");
|
||||
lmp->input->one("units metal");
|
||||
lmp->input->one("read_data test_pair_unit_convert.data");
|
||||
lmp->input->one("pair_style tersoff/zbl/omp");
|
||||
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
|
||||
lmp->input->one("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
// copy pressure, energy, and force from first step
|
||||
double pold;
|
||||
lmp->output->thermo->evaluate_keyword("press", &pold);
|
||||
double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
|
||||
double **f = lmp->atom->f;
|
||||
for (int i = 0; i < 4; ++i)
|
||||
for (int j = 0; j < 3; ++j)
|
||||
fold[i][j] = f[i][j];
|
||||
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("clear");
|
||||
lmp->input->one("package omp 4");
|
||||
lmp->input->one("units real");
|
||||
lmp->input->one("read_data test_pair_unit_convert.data");
|
||||
lmp->input->one("pair_style tersoff/zbl/omp");
|
||||
lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
|
||||
lmp->input->one("run 0 post no");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
double pnew;
|
||||
lmp->output->thermo->evaluate_keyword("press", &pnew);
|
||||
EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
|
||||
double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
|
||||
EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
|
||||
|
||||
f = lmp->atom->f;
|
||||
for (int i = 0; i < 4; ++i)
|
||||
for (int j = 0; j < 3; ++j)
|
||||
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
|
||||
}
|
||||
|
||||
TEST_F(PairUnitConvertTest, vashishta)
|
||||
{
|
||||
// check if the prerequisite pair style is available
|
||||
|
|
Loading…
Reference in New Issue