1149 lines
46 KiB
C++
1149 lines
46 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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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// unit tests for pair styles intended for molecular systems
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#include "error_stats.h"
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#include "test_config.h"
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#include "test_config_reader.h"
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#include "test_main.h"
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#include "yaml_reader.h"
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#include "yaml_writer.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "atom.h"
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#include "compute.h"
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#include "fix.h"
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#include "fmt/format.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 "kspace.h"
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#include "lammps.h"
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#include "modify.h"
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#include "pair.h"
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#include "universe.h"
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#include "utils.h"
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#include "variable.h"
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#include <cctype>
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#include <cstdio>
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#include <cstdlib>
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#include <cstring>
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#include <mpi.h>
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#include <map>
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#include <string>
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#include <utility>
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#include <vector>
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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using namespace LAMMPS_NS;
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static void delete_file(const std::string &filename)
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{
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remove(filename.c_str());
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};
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void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
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{
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delete_file(cfg.basename + ".restart");
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delete lmp;
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lmp = nullptr;
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}
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LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool use_respa = false)
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{
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LAMMPS *lmp;
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lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
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// check if prerequisite styles are available
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Info *info = new Info(lmp);
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int nfail = 0;
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for (auto &prerequisite : cfg.prerequisites) {
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std::string style = prerequisite.second;
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// this is a test for fix styles, so if the suffixed
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// version is not available, there is no reason to test.
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if (prerequisite.first == "fix") {
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if (lmp->suffix_enable) {
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style += "/";
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style += lmp->suffix;
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}
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}
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if (!info->has_style(prerequisite.first, style)) ++nfail;
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}
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delete info;
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if (nfail > 0) {
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cleanup_lammps(lmp, cfg);
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return nullptr;
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}
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// utility lambda to improve readability
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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command("variable input_dir index " + INPUT_FOLDER);
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for (auto &pre_command : cfg.pre_commands)
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command(pre_command);
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std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
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lmp->input->file(input_file.c_str());
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if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
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// set up molecular system force field
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command("pair_style lj/cut 8.0");
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command("pair_coeff 1 1 0.02 2.5");
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command("pair_coeff 2 2 0.005 1.0");
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command("pair_coeff 2 4 0.005 0.5");
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command("pair_coeff 3 3 0.02 3.2");
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command("pair_coeff 4 4 0.015 3.1");
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command("pair_coeff 5 5 0.015 3.1");
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command("bond_style harmonic");
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command("bond_coeff 1 250.0 1.5");
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command("bond_coeff 2 300.0 1.1");
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command("bond_coeff 3 350.0 1.3");
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command("bond_coeff 4 650.0 1.2");
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command("bond_coeff 5 450.0 1.0");
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command("angle_style harmonic");
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command("angle_coeff 1 75.0 110.1");
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command("angle_coeff 2 45.0 111.0");
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command("angle_coeff 3 50.0 120.0");
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command("angle_coeff 4 100.0 108.5");
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command("group solute molecule 1:2");
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command("group solvent molecule 3:5");
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for (auto &post_command : cfg.post_commands)
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command(post_command);
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command("timestep 0.25");
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command("run 0 post no");
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command("thermo 2");
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command("run 4 post no start 0 stop 8");
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command("write_restart " + cfg.basename + ".restart");
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command("run 4 post no start 0 stop 8");
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return lmp;
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}
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void restart_lammps(LAMMPS *lmp, const TestConfig &cfg, bool use_rmass, bool use_respa)
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{
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// utility lambda to improve readability
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auto command = [&](const std::string &line) {
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lmp->input->one(line.c_str());
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};
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command("clear");
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command("read_restart " + cfg.basename + ".restart");
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if (use_rmass) {
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command("fix rmass all property/atom rmass ghost yes");
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for (int i = 0; i < lmp->atom->ntypes; ++i)
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command(fmt::format("set type {} mass {}", i + 1, lmp->atom->mass[i + 1]));
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}
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if (use_respa) command("run_style respa 2 1 bond 1 pair 2");
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for (auto &post_command : cfg.post_commands)
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command(post_command);
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command("thermo 2");
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command("run 4 post no start 0 stop 8");
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}
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// re-generate yaml file with current settings.
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void generate_yaml_file(const char *outfile, const TestConfig &config)
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{
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// initialize system geometry
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const char *args[] = {"FixIntegrate", "-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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LAMMPS *lmp = init_lammps(argc, argv, config);
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if (!lmp) {
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std::cerr << "One or more prerequisite styles are not available "
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"in this LAMMPS configuration:\n";
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for (auto prerequisite : config.prerequisites) {
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std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
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}
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return;
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}
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const int natoms = lmp->atom->natoms;
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std::string block("");
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YamlWriter writer(outfile);
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// write yaml header
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write_yaml_header(&writer, &test_config, lmp->version);
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// natoms
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writer.emit("natoms", natoms);
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int ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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std::cerr << "ERROR: no fix defined with fix ID 'test'\n";
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exit(1);
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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// run_stress, if enabled
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if (fix->thermo_virial) {
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auto stress = fix->virial;
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block = fmt::format("{:23.16e} {:23.16e} {:23.16e} "
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"{:23.16e} {:23.16e} {:23.16e}",
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stress[0], stress[1], stress[2], stress[3], stress[4], stress[5]);
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writer.emit_block("run_stress", block);
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}
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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writer.emit("global_scalar", value);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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block = std::to_string(num);
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for (int i = 0; i < num; ++i)
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block += fmt::format(" {}", fix->compute_vector(i));
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writer.emit_block("global_vector", block);
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}
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}
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// run_pos
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block.clear();
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auto x = lmp->atom->x;
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for (int i = 1; i <= natoms; ++i) {
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const int j = lmp->atom->map(i);
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block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, x[j][0], x[j][1], x[j][2]);
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}
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writer.emit_block("run_pos", block);
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// run_vel
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block.clear();
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auto v = lmp->atom->v;
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for (int i = 1; i <= natoms; ++i) {
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const int j = lmp->atom->map(i);
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block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, v[j][0], v[j][1], v[j][2]);
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}
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writer.emit_block("run_vel", block);
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cleanup_lammps(lmp, config);
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return;
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}
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TEST(FixTimestep, plain)
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{
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if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
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if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
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const char *args[] = {"FixTimestep", "-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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::testing::internal::CaptureStdout();
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LAMMPS *lmp = init_lammps(argc, argv, test_config);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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if (!lmp) {
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std::cerr << "One or more prerequisite styles are not available "
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"in this LAMMPS configuration:\n";
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for (auto &prerequisite : test_config.prerequisites) {
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std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
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}
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GTEST_SKIP();
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}
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EXPECT_THAT(output, StartsWith("LAMMPS ("));
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EXPECT_THAT(output, HasSubstr("Loop time"));
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// abort if running in parallel and not all atoms are local
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const int nlocal = lmp->atom->nlocal;
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ASSERT_EQ(lmp->atom->natoms, nlocal);
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double epsilon = test_config.epsilon;
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auto tag = lmp->atom->tag;
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auto x = lmp->atom->x;
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auto v = lmp->atom->v;
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ErrorStats stats;
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stats.reset();
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const std::vector<coord_t> &x_ref = test_config.run_pos;
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ASSERT_EQ(nlocal + 1, x_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
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const std::vector<coord_t> &v_ref = test_config.run_vel;
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stats.reset();
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ASSERT_EQ(nlocal + 1, v_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
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int ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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stats.reset();
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auto stress = fix->virial;
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EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
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if (print_stats) std::cerr << "run_stress normal run, verlet: " << stats << std::endl;
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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epsilon);
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}
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// check t_target for thermostats
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int dim = -1;
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double *ptr = (double *)fix->extract("t_target", dim);
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if ((ptr != nullptr) && (dim == 0)) {
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int ivar = lmp->input->variable->find("t_target");
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if (ivar >= 0) {
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double t_ref = atof(lmp->input->variable->retrieve("t_target"));
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double t_target = *ptr;
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EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
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}
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
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}
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, false, false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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tag = lmp->atom->tag;
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x = lmp->atom->x;
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v = lmp->atom->v;
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stats.reset();
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ASSERT_EQ(nlocal + 1, x_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;
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stats.reset();
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ASSERT_EQ(nlocal + 1, v_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl;
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ifix = lmp->modify->find_fix("test");
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if (ifix < 0) {
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FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
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} else {
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Fix *fix = lmp->modify->fix[ifix];
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if (fix->thermo_virial) {
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stats.reset();
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auto stress = fix->virial;
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EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
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if (print_stats) std::cerr << "run_stress restart, verlet: " << stats << std::endl;
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}
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stats.reset();
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// global scalar
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if (fix->scalar_flag) {
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double value = fix->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
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}
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// global vector
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if (fix->vector_flag) {
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int num = fix->size_vector;
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EXPECT_EQ(num, test_config.global_vector.size());
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for (int i = 0; i < num; ++i)
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EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
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epsilon);
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}
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if (print_stats && stats.has_data())
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std::cerr << "global_data, restart, verlet: " << stats << std::endl;
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}
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if (lmp->atom->rmass == nullptr) {
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if (!verbose) ::testing::internal::CaptureStdout();
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restart_lammps(lmp, test_config, true, false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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x = lmp->atom->x;
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tag = lmp->atom->tag;
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stats.reset();
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ASSERT_EQ(nlocal + 1, x_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
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v = lmp->atom->v;
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stats.reset();
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ASSERT_EQ(nlocal + 1, v_ref.size());
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for (int i = 0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
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}
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if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
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|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
|
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
|
|
}
|
|
}
|
|
|
|
// rigid fixes need work to test properly with r-RESPA.
|
|
// fix nve/limit cannot work with r-RESPA
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") &&
|
|
!utils::strmatch(lmp->modify->fix[ifix]->style, "^nve/limit")) {
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
::testing::internal::CaptureStdout();
|
|
lmp = init_lammps(argc, argv, test_config, true);
|
|
output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
|
|
// lower required precision by two orders of magnitude to accommodate respa
|
|
epsilon *= 100.0;
|
|
|
|
tag = lmp->atom->tag;
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress normal run, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, normal run, respa: " << stats << std::endl;
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, false, true);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
tag = lmp->atom->tag;
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, restart, respa: " << stats << std::endl;
|
|
}
|
|
|
|
if (lmp->atom->rmass == nullptr) {
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, true, true);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
x = lmp->atom->x;
|
|
tag = lmp->atom->tag;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
|
|
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
|
|
}
|
|
}
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|
|
|
|
TEST(FixTimestep, omp)
|
|
{
|
|
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
|
|
if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
|
|
if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
|
|
|
|
const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
|
|
"-pk", "omp", "4", "-sf", "omp"};
|
|
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args) / sizeof(char *);
|
|
|
|
::testing::internal::CaptureStdout();
|
|
LAMMPS *lmp = init_lammps(argc, argv, test_config);
|
|
std::string output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
|
|
if (!lmp) {
|
|
std::cerr << "One or more prerequisite styles are not available "
|
|
"in this LAMMPS configuration:\n";
|
|
for (auto &prerequisite : test_config.prerequisites) {
|
|
std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
|
|
}
|
|
GTEST_SKIP();
|
|
}
|
|
|
|
EXPECT_THAT(output, StartsWith("LAMMPS ("));
|
|
EXPECT_THAT(output, HasSubstr("Loop time"));
|
|
|
|
// abort if running in parallel and not all atoms are local
|
|
const int nlocal = lmp->atom->nlocal;
|
|
ASSERT_EQ(lmp->atom->natoms, nlocal);
|
|
|
|
double epsilon = test_config.epsilon;
|
|
|
|
auto tag = lmp->atom->tag;
|
|
auto x = lmp->atom->x;
|
|
auto v = lmp->atom->v;
|
|
ErrorStats stats;
|
|
stats.reset();
|
|
const std::vector<coord_t> &x_ref = test_config.run_pos;
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, normal run, verlet: " << stats << std::endl;
|
|
|
|
const std::vector<coord_t> &v_ref = test_config.run_vel;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, normal run, verlet: " << stats << std::endl;
|
|
|
|
int ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
|
if (print_stats) std::cerr << "run_stress normal run, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
epsilon);
|
|
}
|
|
|
|
// check t_target for thermostats
|
|
|
|
int dim = -1;
|
|
double *ptr = (double *)fix->extract("t_target", dim);
|
|
if ((ptr != nullptr) && (dim == 0)) {
|
|
int ivar = lmp->input->variable->find("t_target");
|
|
if (ivar >= 0) {
|
|
double t_ref = atof(lmp->input->variable->retrieve("t_target"));
|
|
double t_target = *ptr;
|
|
EXPECT_FP_LE_WITH_EPS(t_target, t_ref, epsilon);
|
|
}
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, normal run, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, false, false);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
tag = lmp->atom->tag;
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, restart, verlet: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, restart, verlet: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
|
if (print_stats) std::cerr << "run_stress restart, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, restart, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
if (lmp->atom->rmass == nullptr) {
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, true, false);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
x = lmp->atom->x;
|
|
tag = lmp->atom->tag;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, rmass, verlet: " << stats << std::endl;
|
|
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, rmass, verlet: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
|
|
if (print_stats) std::cerr << "run_stress rmass, verlet: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, rmass, verlet: " << stats << std::endl;
|
|
}
|
|
}
|
|
|
|
// rigid fixes need work to test properly with r-RESPA,
|
|
// also, torque is not supported by respa/omp
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (!utils::strmatch(lmp->modify->fix[ifix]->style, "^rigid") && !lmp->atom->torque) {
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
::testing::internal::CaptureStdout();
|
|
lmp = init_lammps(argc, argv, test_config, true);
|
|
output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
|
|
// lower required precision by two orders of magnitude to accommodate respa
|
|
epsilon *= 100.0;
|
|
|
|
tag = lmp->atom->tag;
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, normal run, respa: " << stats << std::endl;
|
|
printf("x1\n");
|
|
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, normal run, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress normal run, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, normal run, respa: " << stats << std::endl;
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, false, true);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
tag = lmp->atom->tag;
|
|
x = lmp->atom->x;
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, restart, respa: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, restart, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats) std::cerr << "run_stress restart, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, restart, respa: " << stats << std::endl;
|
|
}
|
|
|
|
if (lmp->atom->rmass == nullptr) {
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config, true, true);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
x = lmp->atom->x;
|
|
tag = lmp->atom->tag;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, x_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(x[i][0], x_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][1], x_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(x[i][2], x_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_pos, rmass, respa: " << stats << std::endl;
|
|
|
|
v = lmp->atom->v;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal + 1, v_ref.size());
|
|
for (int i = 0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(v[i][0], v_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][1], v_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(v[i][2], v_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats) std::cerr << "run_vel, rmass, respa: " << stats << std::endl;
|
|
|
|
ifix = lmp->modify->find_fix("test");
|
|
if (ifix < 0) {
|
|
FAIL() << "ERROR: no fix defined with fix ID 'test'\n";
|
|
} else {
|
|
Fix *fix = lmp->modify->fix[ifix];
|
|
if (fix->thermo_virial) {
|
|
stats.reset();
|
|
auto stress = fix->virial;
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 1000 * epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 1000 * epsilon);
|
|
if (print_stats) std::cerr << "run_stress rmass, respa: " << stats << std::endl;
|
|
}
|
|
|
|
stats.reset();
|
|
|
|
// global scalar
|
|
if (fix->scalar_flag) {
|
|
double value = fix->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_scalar, value, 10 * epsilon);
|
|
}
|
|
|
|
// global vector
|
|
if (fix->vector_flag) {
|
|
int num = fix->size_vector;
|
|
EXPECT_EQ(num, test_config.global_vector.size());
|
|
|
|
for (int i = 0; i < num; ++i)
|
|
EXPECT_FP_LE_WITH_EPS(test_config.global_vector[i], fix->compute_vector(i),
|
|
10 * epsilon);
|
|
}
|
|
if (print_stats && stats.has_data())
|
|
std::cerr << "global_data, rmass, respa: " << stats << std::endl;
|
|
}
|
|
}
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|