325 lines
12 KiB
C++
325 lines
12 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "atom.h"
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#include "force.h"
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#include "info.h"
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#include "input.h"
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#include "lammps.h"
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#include "output.h"
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#include "pair.h"
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#include "thermo.h"
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#include "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdio>
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#include <cstring>
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#include <mpi.h>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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using ::testing::Eq;
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// eV to kcal/mol conversion constant (CODATA 2018)
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const double ev_convert = utils::get_conversion_factor(utils::ENERGY, utils::METAL2REAL);
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// 1atm in bar
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const double p_convert = 1.01325;
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// relative error for comparing numbers
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const double rel_error = 1.0e-7;
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class PairUnitConvertTest : public ::testing::Test {
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protected:
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LAMMPS *lmp;
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Info *info;
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double fold[4][3];
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void SetUp() override
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{
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const char *args[] = {"PairUnitConvertTest", "-log", "none", "-echo", "screen", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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ASSERT_NE(lmp, nullptr);
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if (!verbose) ::testing::internal::CaptureStdout();
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info = new Info(lmp);
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lmp->input->one("units metal");
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lmp->input->one("dimension 3");
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lmp->input->one("region box block -4 4 -4 4 -4 4");
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lmp->input->one("create_box 2 box");
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lmp->input->one("create_atoms 1 single -1.1 1.2 0.0 units box");
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lmp->input->one("create_atoms 1 single -1.2 -1.1 0.0 units box");
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lmp->input->one("create_atoms 2 single 0.9 1.0 0.0 units box");
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lmp->input->one("create_atoms 2 single 1.0 -0.9 0.0 units box");
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lmp->input->one("pair_style zero 4.0");
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lmp->input->one("pair_coeff * *");
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lmp->input->one("mass * 1.0");
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lmp->input->one("write_data test_pair_unit_convert.data nocoeff");
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lmp->input->one("clear");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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void TearDown() override
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{
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if (!verbose) ::testing::internal::CaptureStdout();
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delete info;
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delete lmp;
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if (!verbose) ::testing::internal::GetCapturedStdout();
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remove("test_pair_unit_convert.data");
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}
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};
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TEST_F(PairUnitConvertTest, zero)
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{
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// check if the prerequisite pair style is available
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if (!info->has_style("pair", "zero")) GTEST_SKIP();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style zero 6.0");
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lmp->input->one("pair_coeff * *");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// copy pressure, energy, and force from first step
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double pold;
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lmp->output->thermo->evaluate_keyword("press", &pold);
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double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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double **f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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fold[i][j] = f[i][j];
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style zero 6.0");
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lmp->input->one("pair_coeff * *");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double pnew;
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lmp->output->thermo->evaluate_keyword("press", &pnew);
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EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
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double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
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f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
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}
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TEST_F(PairUnitConvertTest, lj_cut)
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{
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// check if the prerequisite pair style is available
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if (!info->has_style("pair", "lj/cut")) GTEST_SKIP();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style lj/cut 6.0");
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lmp->input->one("pair_coeff * * 0.01014286346782117 2.0");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// copy pressure, energy, and force from first step
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double pold;
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lmp->output->thermo->evaluate_keyword("press", &pold);
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double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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double **f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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fold[i][j] = f[i][j];
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style lj/cut 6.0");
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lmp->input->one("pair_coeff * * 0.2339 2.0");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double pnew;
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lmp->output->thermo->evaluate_keyword("press", &pnew);
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EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
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double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
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f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
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}
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TEST_F(PairUnitConvertTest, tersoff)
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{
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// check if the prerequisite pair style is available
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if (!info->has_style("pair", "tersoff")) GTEST_SKIP();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style tersoff");
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lmp->input->one("pair_coeff * * SiC.tersoff Si C");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// copy pressure, energy, and force from first step
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double pold;
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lmp->output->thermo->evaluate_keyword("press", &pold);
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double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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double **f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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fold[i][j] = f[i][j];
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style tersoff");
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lmp->input->one("pair_coeff * * SiC.tersoff Si C");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double pnew;
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lmp->output->thermo->evaluate_keyword("press", &pnew);
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EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
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double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
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f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
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}
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TEST_F(PairUnitConvertTest, tersoff_table)
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{
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// check if the prerequisite pair style is available
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if (!info->has_style("pair", "tersoff/table")) GTEST_SKIP();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style tersoff/table");
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lmp->input->one("pair_coeff * * SiC.tersoff Si C");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// copy pressure, energy, and force from first step
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double pold;
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lmp->output->thermo->evaluate_keyword("press", &pold);
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double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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double **f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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fold[i][j] = f[i][j];
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style tersoff/table");
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lmp->input->one("pair_coeff * * SiC.tersoff Si C");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double pnew;
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lmp->output->thermo->evaluate_keyword("press", &pnew);
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EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
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double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
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f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
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}
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TEST_F(PairUnitConvertTest, sw)
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{
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// check if the prerequisite pair style is available
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if (!info->has_style("pair", "sw")) GTEST_SKIP();
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("units metal");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style sw");
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lmp->input->one("pair_coeff * * GaN.sw Ga N");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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// copy pressure, energy, and force from first step
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double pold;
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lmp->output->thermo->evaluate_keyword("press", &pold);
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double eold = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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double **f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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fold[i][j] = f[i][j];
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if (!verbose) ::testing::internal::CaptureStdout();
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lmp->input->one("clear");
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lmp->input->one("units real");
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lmp->input->one("read_data test_pair_unit_convert.data");
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lmp->input->one("pair_style sw");
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lmp->input->one("pair_coeff * * GaN.sw Ga N");
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lmp->input->one("run 0 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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double pnew;
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lmp->output->thermo->evaluate_keyword("press", &pnew);
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EXPECT_NEAR(pold, p_convert * pnew, fabs(pnew * rel_error));
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double enew = lmp->force->pair->eng_vdwl + lmp->force->pair->eng_coul;
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EXPECT_NEAR(ev_convert * eold, enew, fabs(enew * rel_error));
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f = lmp->atom->f;
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for (int i = 0; i < 4; ++i)
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for (int j = 0; j < 3; ++j)
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EXPECT_NEAR(ev_convert * fold[i][j], f[i][j], fabs(f[i][j] * rel_error));
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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