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initial implementation of automated unit conversion.

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this includes a tester program and implementation into pair style tersoff
This commit is contained in:
Axel Kohlmeyer
2020-06-22 17:57:05 -04:00
parent f5a31fefdc
commit b29b3d52f6
9 changed files with 308 additions and 13 deletions
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206
unittest/formats/test_pair_unit_convert.cpp Normal file
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "atom.h"
#include "force.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "pair.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <cstring>
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
namespace LAMMPS_NS {
using ::testing::Eq;
// eV to kcal/mol conversion constant (CODATA 2018)
const double ev_convert = utils::get_conversion_factor(utils::ENERGY, utils::METAL2REAL);
const double rel_error = 1.0e-13;
class PairUnitConvertTest : public ::testing::Test {
protected:
LAMMPS *lmp;
Info *info;
double fold[4][3];
void SetUp() override
{
const char *args[] = {"PairUnitConvertTest", "-log", "none", "-echo", "screen", "-nocite"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
if (!verbose) ::testing::internal::CaptureStdout();
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_NE(lmp, nullptr);
if (!verbose) ::testing::internal::CaptureStdout();
info = new Info(lmp);
lmp->input->one("units metal");
lmp->input->one("dimension 3");
lmp->input->one("region box block -4 4 -4 4 -4 4");
lmp->input->one("create_box 2 box");
lmp->input->one("create_atoms 1 single -1.1 1.2 0.0 units box");
lmp->input->one("create_atoms 1 single -1.2 -1.1 0.0 units box");
lmp->input->one("create_atoms 2 single 0.9 1.0 0.0 units box");
lmp->input->one("create_atoms 2 single 1.0 -0.9 0.0 units box");
lmp->input->one("pair_style zero 4.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("mass * 1.0");
lmp->input->one("write_data test_pair_unit_convert.data nocoeff");
lmp->input->one("clear");
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
delete info;
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
remove("test_pair_unit_convert.data");
}
};
TEST_F(PairUnitConvertTest, zero)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "zero")) 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 zero 6.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
// copy energy and force from first step
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 zero 6.0");
lmp->input->one("pair_coeff * *");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
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, lj_cut)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "lj/cut")) 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 lj/cut 6.0");
lmp->input->one("pair_coeff * * 0.01014286346782117 3.504");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
// copy energy and force from first step
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 lj/cut 6.0");
lmp->input->one("pair_coeff * * 0.2339 3.504");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
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)
{
// check if the prerequisite pair style is available
if (!info->has_style("pair", "tersoff")) 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");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
// copy energy and force from first step
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");
lmp->input->one("pair_coeff * * SiC.tersoff Si C");
lmp->input->one("run 0 post no");
if (!verbose) ::testing::internal::GetCapturedStdout();
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));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}