add conversion to pair styles tersoff/zbl and tersoff/zbl/omp

This commit is contained in:
Axel Kohlmeyer 2020-06-25 03:46:15 -04:00
parent 43276c8387
commit c6b16577f6
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
4 changed files with 113 additions and 5 deletions

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@ -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) {

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@ -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());
}

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@ -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());
}

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@ -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