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add unit conversion checking support to Force::open_potential()

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 11:29:57 -04:00
parent 3c9b40a31a
commit 4824c4608c
4 changed files with 168 additions and 11 deletions
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14
src/MANYBODY/pair_eam_cd.cpp
View File

@ -29,6 +29,8 @@
#include "memory.h"
#include "error.h"
#include "tokenizer.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
@ -40,6 +42,7 @@ PairEAMCD::PairEAMCD(LAMMPS *lmp, int _cdeamVersion)
{
single_enable = 0;
restartinfo = 0;
unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
rhoB = NULL;
D_values = NULL;
@ -500,12 +503,11 @@ void PairEAMCD::read_h_coeff(char *filename)
FILE *fptr;
char line[MAXLINE];
char nextline[MAXLINE];
fptr = force->open_potential(filename);
if (fptr == NULL) {
char str[128];
snprintf(str,128,"Cannot open EAM potential file %s", filename);
error->one(FLERR,str);
}
int convert_flag = unit_convert_flag;
fptr = force->open_potential(filename, &convert_flag);
if (fptr == NULL)
error->one(FLERR,fmt::format("Cannot open EAMCD potential file {}",
filename));
// h coefficients are stored at the end of the file.
// Skip to last line of file.

34
src/force.cpp
View File

@ -1011,7 +1011,7 @@ tagint Force::tnumeric(const char *file, int line, char *str)
if fails, search in dir specified by env variable LAMMPS_POTENTIALS
------------------------------------------------------------------------- */
FILE *Force::open_potential(const char *name)
FILE *Force::open_potential(const char *name, int *auto_convert)
{
std::string filepath = utils::get_potential_file_path(name);
@ -1024,9 +1024,35 @@ FILE *Force::open_potential(const char *name)
utils::logmesg(lmp, fmt::format("Reading potential file {} "
"with DATE: {}\n", name, date));
}
if (!units.empty() && (units != unit_style)) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units, unit_style));
if (auto_convert == nullptr) {
if (units != unit_style) {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name, units,
unit_style));
return nullptr;
}
} else {
if (units == unit_style) {
*auto_convert = utils::NOCONVERT;
} else {
if ((units == "metal") && (unit_style == "real")
&& (*auto_convert & utils::METAL2REAL)) {
*auto_convert = utils::METAL2REAL;
} else if ((units == "real") && (unit_style == "metal")
&& (*auto_convert & utils::REAL2METAL)) {
*auto_convert = utils::REAL2METAL;
} else {
error->one(FLERR, fmt::format("Potential file {} requires {} units "
"but {} units are in use", name,
units, unit_style));
return nullptr;
}
}
if (*auto_convert != utils::NOCONVERT)
lmp->error->warning(FLERR, fmt::format("Converting potential file in "
"{} units to {} units",
units, unit_style));
}
return fopen(filepath.c_str(), "r");
}

2
src/force.h
View File

@ -135,7 +135,7 @@ class Force : protected Pointers {
bigint bnumeric(const char *, int, char *);
tagint tnumeric(const char *, int, char *);
FILE *open_potential(const char *);
FILE *open_potential(const char *, int *auto_convert = nullptr);
bigint memory_usage();

129
unittest/formats/test_pair_unit_convert.cpp
View File

@ -224,6 +224,135 @@ TEST_F(PairUnitConvertTest, eam)
EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
}
TEST_F(PairUnitConvertTest, eam_alloy)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/alloy")) 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 eam/alloy");
lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
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 eam/alloy");
lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
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, eam_fs)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/fs")) 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 eam/fs");
lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
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 eam/fs");
lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
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, eam_cd)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "eam/cd")) 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 eam/cd");
lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
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 eam/cd");
lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
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, sw)
{
// check if the prerequisite pair style is available