1251 lines
47 KiB
C++
1251 lines
47 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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// unit tests for pair styles intended for molecular systems
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#include "yaml_reader.h"
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#include "yaml_writer.h"
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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 "gtest/gtest.h"
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#include "gmock/gmock.h"
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#include "lammps.h"
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#include "atom.h"
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#include "modify.h"
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#include "compute.h"
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#include "force.h"
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#include "pair.h"
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#include "info.h"
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#include "input.h"
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#include "universe.h"
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#include <mpi.h>
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#include <cstdio>
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#include <cstring>
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#include <cstdlib>
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#include <cctype>
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#include <ctime>
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#include <iostream>
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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::StartsWith;
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using ::testing::HasSubstr;
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void cleanup_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
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{
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std::string name;
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name = cfg.basename + ".restart";
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remove(name.c_str());
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name = cfg.basename + ".data";
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remove(name.c_str());
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name = cfg.basename + "-coeffs.in";
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remove(name.c_str());
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delete lmp;
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}
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LAMMPS_NS::LAMMPS *init_lammps(int argc, char **argv,
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const TestConfig &cfg,
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const bool newton=true)
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{
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LAMMPS_NS::LAMMPS *lmp;
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lmp = new LAMMPS_NS::LAMMPS(argc, argv, MPI_COMM_WORLD);
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// check if prerequisite styles are available
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LAMMPS_NS::Info *info = new LAMMPS_NS::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 pair 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 == "pair") {
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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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if (nfail > 0) {
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delete info;
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cleanup_lammps(lmp,cfg);
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return NULL;
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}
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if (newton) {
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lmp->input->one("variable newton_pair index on");
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} else {
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lmp->input->one("variable newton_pair index off");
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}
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std::string set_input_dir = "variable input_dir index ";
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set_input_dir += INPUT_FOLDER;
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lmp->input->one(set_input_dir.c_str());
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for (auto pre_command : cfg.pre_commands)
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lmp->input->one(pre_command.c_str());
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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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std::string cmd("pair_style ");
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cmd += cfg.pair_style;
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lmp->input->one(cmd.c_str());
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for (auto pair_coeff : cfg.pair_coeff) {
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cmd = "pair_coeff " + pair_coeff;
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lmp->input->one(cmd.c_str());
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}
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for (auto post_command : cfg.post_commands)
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lmp->input->one(post_command.c_str());
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lmp->input->one("run 0 post no");
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cmd = "write_restart " + cfg.basename + ".restart";
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lmp->input->one(cmd.c_str());
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cmd = "write_data " + cfg.basename + ".data";
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lmp->input->one(cmd.c_str());
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cmd = "write_coeff " + cfg.basename + "-coeffs.in";
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lmp->input->one(cmd.c_str());
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return lmp;
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}
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void run_lammps(LAMMPS_NS::LAMMPS *lmp)
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{
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lmp->input->one("fix 1 all nve");
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lmp->input->one("compute pe all pe/atom");
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lmp->input->one("compute sum all reduce sum c_pe");
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lmp->input->one("thermo_style custom step temp pe press c_sum");
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lmp->input->one("thermo 2");
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lmp->input->one("run 4 post no");
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}
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void restart_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
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{
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lmp->input->one("clear");
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std::string cmd("read_restart ");
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cmd += cfg.basename + ".restart";
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lmp->input->one(cmd.c_str());
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if (!lmp->force->pair) {
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cmd = "pair_style " + cfg.pair_style;
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lmp->input->one(cmd.c_str());
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}
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if (!lmp->force->pair->restartinfo
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|| !lmp->force->pair->writedata) {
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for (auto pair_coeff : cfg.pair_coeff) {
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cmd = "pair_coeff " + pair_coeff;
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lmp->input->one(cmd.c_str());
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}
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}
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for (auto post_command : cfg.post_commands)
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lmp->input->one(post_command.c_str());
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lmp->input->one("run 0 post no");
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}
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void data_lammps(LAMMPS_NS::LAMMPS *lmp, const TestConfig &cfg)
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{
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lmp->input->one("clear");
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lmp->input->one("variable pair_style delete");
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lmp->input->one("variable data_file delete");
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lmp->input->one("variable newton_pair delete");
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lmp->input->one("variable newton_pair index on");
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for (auto pre_command : cfg.pre_commands)
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lmp->input->one(pre_command.c_str());
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std::string cmd("variable pair_style index '");
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cmd += cfg.pair_style + "'";
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lmp->input->one(cmd.c_str());
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cmd = "variable data_file index ";
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cmd += cfg.basename + ".data";
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lmp->input->one(cmd.c_str());
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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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for (auto pair_coeff : cfg.pair_coeff) {
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cmd = "pair_coeff " + pair_coeff;
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lmp->input->one(cmd.c_str());
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}
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for (auto post_command : cfg.post_commands)
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lmp->input->one(post_command.c_str());
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lmp->input->one("run 0 post no");
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}
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// read/parse yaml file
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bool read_yaml_file(const char *infile, TestConfig &config)
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{
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auto reader = TestConfigReader(config);
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if (reader.parse_file(infile))
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return false;
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config.basename = reader.get_basename();
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return true;
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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[] = {"PairStyle", "-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_NS::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 "
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<< 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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const int bufsize = 256;
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char buf[bufsize];
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std::string block("");
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YamlWriter writer(outfile);
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// lammps_version
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writer.emit("lammps_version", lmp->universe->version);
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// date_generated
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std::time_t now = time(NULL);
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block = ctime(&now);
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block = block.substr(0,block.find("\n")-1);
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writer.emit("date_generated", block);
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// epsilon
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writer.emit("epsilon", config.epsilon);
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// prerequisites
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block.clear();
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for (auto prerequisite : config.prerequisites) {
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block += prerequisite.first + " " + prerequisite.second + "\n";
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}
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writer.emit_block("prerequisites", block);
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// pre_commands
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block.clear();
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for (auto command : config.pre_commands) {
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block += command + "\n";
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}
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writer.emit_block("pre_commands", block);
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// post_commands
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block.clear();
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for (auto command : config.post_commands) {
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block += command + "\n";
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}
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writer.emit_block("post_commands", block);
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// input_file
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writer.emit("input_file", config.input_file);
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// pair_style
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writer.emit("pair_style", config.pair_style);
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// pair_coeff
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block.clear();
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for (auto pair_coeff : config.pair_coeff) {
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block += pair_coeff + "\n";
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}
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writer.emit_block("pair_coeff", block);
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// extract
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block.clear();
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std::stringstream outstr;
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for (auto data : config.extract) {
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outstr << data.first << " " << data.second << std::endl;
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}
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writer.emit_block("extract", outstr.str());
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// natoms
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writer.emit("natoms", natoms);
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// init_vdwl
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writer.emit("init_vdwl", lmp->force->pair->eng_vdwl);
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// init_coul
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writer.emit("init_coul", lmp->force->pair->eng_coul);
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// init_stress
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double *stress = lmp->force->pair->virial;
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snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 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("init_stress", buf);
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// init_forces
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block.clear();
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double **f = lmp->atom->f;
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LAMMPS_NS::tagint *tag = lmp->atom->tag;
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for (int i=0; i < natoms; ++i) {
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snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
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(int)tag[i], f[i][0], f[i][1], f[i][2]);
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block += buf;
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}
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writer.emit_block("init_forces", block);
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// do a few steps of MD
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run_lammps(lmp);
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// run_vdwl
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writer.emit("run_vdwl", lmp->force->pair->eng_vdwl);
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// run_coul
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writer.emit("run_coul", lmp->force->pair->eng_coul);
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// run_stress
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stress = lmp->force->pair->virial;
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snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 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", buf);
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block.clear();
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f = lmp->atom->f;
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tag = lmp->atom->tag;
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for (int i=0; i < natoms; ++i) {
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snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
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(int)tag[i], f[i][0], f[i][1], f[i][2]);
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block += buf;
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}
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writer.emit_block("run_forces", block);
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cleanup_lammps(lmp,config);
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return;
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}
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TEST(PairStyle, plain) {
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const char *args[] = {"PairStyle", "-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_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
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std::string output = ::testing::internal::GetCapturedStdout();
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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 "
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<< 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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double **f=lmp->atom->f;
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LAMMPS_NS::tagint *tag=lmp->atom->tag;
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ErrorStats stats;
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stats.reset();
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const std::vector<coord_t> &f_ref = test_config.init_forces;
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ASSERT_EQ(nlocal+1,f_ref.size());
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
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}
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if (print_stats)
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std::cerr << "init_forces stats, newton on: " << stats << std::endl;
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LAMMPS_NS::Pair *pair = lmp->force->pair;
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double *stress = pair->virial;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
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if (print_stats)
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std::cerr << "init_stress stats, newton on: " << stats << std::endl;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
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EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
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if (print_stats)
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std::cerr << "init_energy stats, newton on: " << stats << std::endl;
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if (!verbose) ::testing::internal::CaptureStdout();
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run_lammps(lmp);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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f = lmp->atom->f;
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stress = pair->virial;
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const std::vector<coord_t> &f_run = test_config.run_forces;
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ASSERT_EQ(nlocal+1,f_run.size());
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stats.reset();
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
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}
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if (print_stats)
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std::cerr << "run_forces stats, newton on: " << stats << std::endl;
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stress = pair->virial;
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stats.reset();
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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)
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std::cerr << "run_stress stats, newton on: " << stats << std::endl;
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stats.reset();
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int id = lmp->modify->find_compute("sum");
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double energy = lmp->modify->compute[id]->compute_scalar();
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EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
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EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
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EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
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if (print_stats)
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std::cerr << "run_energy stats, newton on: " << stats << std::endl;
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if (!verbose) ::testing::internal::CaptureStdout();
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cleanup_lammps(lmp,test_config);
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lmp = init_lammps(argc,argv,test_config,false);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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f=lmp->atom->f;
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tag=lmp->atom->tag;
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stats.reset();
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for (int i=0; i < nlocal; ++i) {
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EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
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EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
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}
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if (print_stats)
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std::cerr << "init_forces stats, newton off:" << stats << std::endl;
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pair = lmp->force->pair;
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stress = pair->virial;
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stats.reset();
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EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 3*epsilon);
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EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 3*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 3*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 3*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 3*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 3*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
run_lammps(lmp);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
|
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
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 stats, newton off:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
id = lmp->modify->find_compute("sum");
|
|
energy = lmp->modify->compute[id]->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
restart_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f=lmp->atom->f;
|
|
tag=lmp->atom->tag;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal+1,f_ref.size());
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "restart_forces stats:" << stats << std::endl;
|
|
|
|
pair = lmp->force->pair;
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "restart_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "restart_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
data_lammps(lmp, test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f=lmp->atom->f;
|
|
tag=lmp->atom->tag;
|
|
stats.reset();
|
|
ASSERT_EQ(nlocal+1,f_ref.size());
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "data_forces stats:" << stats << std::endl;
|
|
|
|
pair = lmp->force->pair;
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "data_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "data_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|
|
|
|
TEST(PairStyle, omp) {
|
|
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
|
|
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
|
|
"-nocite", "-pk", "omp", "4", "-sf", "omp"};
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args)/sizeof(char *);
|
|
|
|
::testing::internal::CaptureStdout();
|
|
LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
|
|
std::string output = ::testing::internal::GetCapturedStdout();
|
|
|
|
if (!lmp) {
|
|
std::cerr << "One or more prerequisite styles with /omp suffix\n"
|
|
"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);
|
|
|
|
// relax error a bit for USER-OMP package
|
|
double epsilon = 5.0*test_config.epsilon;
|
|
double **f=lmp->atom->f;
|
|
LAMMPS_NS::tagint *tag=lmp->atom->tag;
|
|
const std::vector<coord_t> &f_ref = test_config.init_forces;
|
|
ErrorStats stats;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "init_forces stats, newton on: " << stats << std::endl;
|
|
|
|
LAMMPS_NS::Pair *pair = lmp->force->pair;
|
|
double *stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_stress stats, newton on: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_energy stats, newton on: " << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
run_lammps(lmp);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
stress = pair->virial;
|
|
const std::vector<coord_t> &f_run = test_config.run_forces;
|
|
ASSERT_EQ(nlocal+1,f_run.size());
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "run_forces stats, newton on: " << stats << std::endl;
|
|
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress stats, newton on: " << stats << std::endl;
|
|
|
|
stats.reset();
|
|
int id = lmp->modify->find_compute("sum");
|
|
double energy = lmp->modify->compute[id]->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_energy stats, newton on: " << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
lmp = init_lammps(argc,argv,test_config,false);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f=lmp->atom->f;
|
|
tag=lmp->atom->tag;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "init_forces stats, newton off:" << stats << std::endl;
|
|
|
|
pair = lmp->force->pair;
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_energy stats, newton off:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
run_lammps(lmp);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
|
|
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress stats, newton off:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
id = lmp->modify->find_compute("sum");
|
|
energy = lmp->modify->compute[id]->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_energy stats, newton off:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|
|
|
|
TEST(PairStyle, intel) {
|
|
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
|
|
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
|
|
"-nocite", "-pk", "intel", "0", "mode", "double",
|
|
"omp", "4", "lrt", "no", "-sf", "intel"};
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args)/sizeof(char *);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
|
std::string output;
|
|
if (!verbose) output = ::testing::internal::GetCapturedStdout();
|
|
|
|
if (!lmp) {
|
|
std::cerr << "One or more prerequisite styles with /intel suffix\n"
|
|
"are not available in this LAMMPS configuration:\n";
|
|
for (auto prerequisite : test_config.prerequisites) {
|
|
std::cerr << prerequisite.first << "_style "
|
|
<< prerequisite.second << "\n";
|
|
}
|
|
GTEST_SKIP();
|
|
}
|
|
|
|
// relax error a bit for USER-INTEL package
|
|
double epsilon = 5.0*test_config.epsilon;
|
|
|
|
// we need to relax the epsilon a LOT for tests using long-range
|
|
// coulomb with tabulation. seems more like mixed precision or a bug
|
|
for (auto post_cmd : test_config.post_commands) {
|
|
if (post_cmd.find("pair_modify table") != std::string::npos) {
|
|
if (post_cmd.find("pair_modify table 0") == std::string::npos)
|
|
epsilon *= 1000000.0;
|
|
}
|
|
}
|
|
|
|
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 **f=lmp->atom->f;
|
|
LAMMPS_NS::tagint *tag=lmp->atom->tag;
|
|
const std::vector<coord_t> &f_ref = test_config.init_forces;
|
|
ErrorStats stats;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "init_forces stats:" << stats << std::endl;
|
|
|
|
LAMMPS_NS::Pair *pair = lmp->force->pair;
|
|
double *stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
run_lammps(lmp);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
stress = pair->virial;
|
|
const std::vector<coord_t> &f_run = test_config.run_forces;
|
|
ASSERT_EQ(nlocal+1,f_run.size());
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "run_forces stats:" << stats << std::endl;
|
|
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
int id = lmp->modify->find_compute("sum");
|
|
double energy = lmp->modify->compute[id]->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|
|
|
|
TEST(PairStyle, opt) {
|
|
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
|
|
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen",
|
|
"-nocite", "-sf", "opt"};
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args)/sizeof(char *);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
|
std::string output;
|
|
if (!verbose) output = ::testing::internal::GetCapturedStdout();
|
|
|
|
if (!lmp) {
|
|
std::cerr << "One or more prerequisite styles with /opt suffix\n"
|
|
"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);
|
|
|
|
// relax error a bit for OPT package
|
|
double epsilon = 2.0*test_config.epsilon;
|
|
double **f=lmp->atom->f;
|
|
LAMMPS_NS::tagint *tag=lmp->atom->tag;
|
|
const std::vector<coord_t> &f_ref = test_config.init_forces;
|
|
ErrorStats stats;
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "init_forces stats:" << stats << std::endl;
|
|
|
|
LAMMPS_NS::Pair *pair = lmp->force->pair;
|
|
double *stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "init_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
run_lammps(lmp);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
stress = pair->virial;
|
|
const std::vector<coord_t> &f_run = test_config.run_forces;
|
|
ASSERT_EQ(nlocal+1,f_run.size());
|
|
stats.reset();
|
|
for (int i=0; i < nlocal; ++i) {
|
|
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
|
|
}
|
|
if (print_stats)
|
|
std::cerr << "run_forces stats:" << stats << std::endl;
|
|
|
|
stress = pair->virial;
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10*epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10*epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_stress stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
int id = lmp->modify->find_compute("sum");
|
|
double energy = lmp->modify->compute[id]->compute_scalar();
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "run_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
};
|
|
|
|
TEST(PairStyle, single) {
|
|
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite" };
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args)/sizeof(char *);
|
|
|
|
// create a LAMMPS instance with standard settings to detect the number of atom types
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
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();
|
|
}
|
|
|
|
// gather some information and skip if unsupported
|
|
int ntypes = lmp->atom->ntypes;
|
|
int molecular = lmp->atom->molecular;
|
|
if (molecular > 1) {
|
|
std::cerr << "Only atomic and simple molecular atom styles are supported\n";
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
GTEST_SKIP();
|
|
}
|
|
|
|
LAMMPS_NS::Pair *pair = lmp->force->pair;
|
|
if (!pair->single_enable) {
|
|
std::cerr << "Single method not available for pair style "
|
|
<< test_config.pair_style << std::endl;
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
GTEST_SKIP();
|
|
}
|
|
|
|
// The single function in EAM is different from what we assume
|
|
// here, therefore we have to skip testing those pair styles.
|
|
if ((test_config.pair_style.substr(0,3) == "eam")
|
|
|| ((test_config.pair_style.substr(0,6) == "hybrid")
|
|
&& (test_config.pair_style.find("eam") != std::string::npos))) {
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
GTEST_SKIP();
|
|
}
|
|
|
|
// now start over
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("clear");
|
|
lmp->input->one("variable newton_pair delete");
|
|
lmp->input->one("variable newton_pair index on");
|
|
|
|
std::string set_input_dir = "variable input_dir index ";
|
|
set_input_dir += INPUT_FOLDER;
|
|
lmp->input->one(set_input_dir.c_str());
|
|
for (auto pre_command : test_config.pre_commands)
|
|
lmp->input->one(pre_command.c_str());
|
|
|
|
lmp->input->one("atom_style full");
|
|
lmp->input->one("units ${units}");
|
|
lmp->input->one("boundary p p p");
|
|
lmp->input->one("newton ${newton_pair} ${newton_bond}");
|
|
if (molecular) {
|
|
lmp->input->one("special_bonds lj/coul "
|
|
"${bond_factor} ${angle_factor} ${dihedral_factor}");
|
|
}
|
|
lmp->input->one("atom_modify map array");
|
|
lmp->input->one("region box block -10.0 10.0 -10.0 10.0 -10.0 10.0 units box");
|
|
char buf[10];
|
|
snprintf(buf,10,"%d",ntypes);
|
|
std::string cmd("create_box ");
|
|
cmd += buf;
|
|
cmd += " box";
|
|
if (molecular) {
|
|
cmd += " bond/types 1";
|
|
cmd += " extra/bond/per/atom 1";
|
|
cmd += " extra/special/per/atom 1";
|
|
}
|
|
lmp->input->one(cmd.c_str());
|
|
|
|
cmd = "pair_style ";
|
|
cmd += test_config.pair_style;
|
|
lmp->input->one(cmd.c_str());
|
|
pair = lmp->force->pair;
|
|
|
|
for (auto pair_coeff : test_config.pair_coeff) {
|
|
cmd = "pair_coeff " + pair_coeff;
|
|
lmp->input->one(cmd.c_str());
|
|
}
|
|
|
|
// create (only) two atoms
|
|
lmp->input->one("mass * 1.0");
|
|
lmp->input->one("create_atoms 1 single 0.0 -0.75 0.4 units box");
|
|
lmp->input->one("create_atoms 2 single 0.5 0.25 -0.1 units box");
|
|
lmp->input->one("set atom 1 charge -0.5");
|
|
lmp->input->one("set atom 2 charge 0.5");
|
|
if (molecular) {
|
|
lmp->input->one("create_bonds single/bond 1 1 2");
|
|
lmp->input->one("bond_style zero");
|
|
lmp->input->one("bond_coeff 1 2.0");
|
|
}
|
|
for (auto post_command : test_config.post_commands)
|
|
lmp->input->one(post_command.c_str());
|
|
lmp->input->one("run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
int idx1 = lmp->atom->map(1);
|
|
int idx2 = lmp->atom->map(2);
|
|
double epsilon = test_config.epsilon;
|
|
double **f=lmp->atom->f;
|
|
double **x=lmp->atom->x;
|
|
double delx = x[idx2][0] - x[idx1][0];
|
|
double dely = x[idx2][1] - x[idx1][1];
|
|
double delz = x[idx2][2] - x[idx1][2];
|
|
double rsq = delx*delx+dely*dely+delz*delz;
|
|
double fsingle = 0.0;
|
|
double epair[4], esngl[4];
|
|
double splj = lmp->force->special_lj[1];
|
|
double spcl = lmp->force->special_coul[1];
|
|
ErrorStats stats;
|
|
|
|
epair[0] = pair->eng_vdwl + pair->eng_coul;
|
|
esngl[0] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][0], fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][1], fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("displace_atoms all random 1.0 1.0 1.0 723456");
|
|
lmp->input->one("run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
x = lmp->atom->x;
|
|
idx1 = lmp->atom->map(1);
|
|
idx2 = lmp->atom->map(2);
|
|
delx = x[idx2][0] - x[idx1][0];
|
|
dely = x[idx2][1] - x[idx1][1];
|
|
delz = x[idx2][2] - x[idx1][2];
|
|
rsq = delx*delx+dely*dely+delz*delz;
|
|
fsingle = 0.0;
|
|
|
|
epair[1] = pair->eng_vdwl + pair->eng_coul;
|
|
esngl[1] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][0], fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][1], fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("displace_atoms all random 1.0 1.0 1.0 3456963");
|
|
lmp->input->one("run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
x = lmp->atom->x;
|
|
idx1 = lmp->atom->map(1);
|
|
idx2 = lmp->atom->map(2);
|
|
delx = x[idx2][0] - x[idx1][0];
|
|
dely = x[idx2][1] - x[idx1][1];
|
|
delz = x[idx2][2] - x[idx1][2];
|
|
rsq = delx*delx+dely*dely+delz*delz;
|
|
fsingle = 0.0;
|
|
|
|
epair[2] = pair->eng_vdwl + pair->eng_coul;
|
|
esngl[2] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][0], fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][1], fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lmp->input->one("displace_atoms all random 0.5 0.5 0.5 9726532");
|
|
lmp->input->one("run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
f = lmp->atom->f;
|
|
x = lmp->atom->x;
|
|
idx1 = lmp->atom->map(1);
|
|
idx2 = lmp->atom->map(2);
|
|
delx = x[idx2][0] - x[idx1][0];
|
|
dely = x[idx2][1] - x[idx1][1];
|
|
delz = x[idx2][2] - x[idx1][2];
|
|
rsq = delx*delx+dely*dely+delz*delz;
|
|
fsingle = 0.0;
|
|
|
|
epair[3] = pair->eng_vdwl + pair->eng_coul;
|
|
esngl[3] = pair->single(idx1, idx2, 1, 2, rsq, splj, spcl, fsingle);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][0],-fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][1],-fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx1][2],-fsingle*delz, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][0], fsingle*delx, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][1], fsingle*dely, epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(f[idx2][2], fsingle*delz, epsilon);
|
|
if (print_stats)
|
|
std::cerr << "single_force stats:" << stats << std::endl;
|
|
|
|
stats.reset();
|
|
EXPECT_FP_LE_WITH_EPS(epair[0], esngl[0], epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(epair[1], esngl[1], epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(epair[2], esngl[2], epsilon);
|
|
EXPECT_FP_LE_WITH_EPS(epair[3], esngl[3], epsilon);
|
|
if (print_stats)
|
|
std::cerr << "single_energy stats:" << stats << std::endl;
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
}
|
|
|
|
TEST(PairStyle, extract) {
|
|
const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite" };
|
|
char **argv = (char **)args;
|
|
int argc = sizeof(args)/sizeof(char *);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
LAMMPS_NS::LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
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();
|
|
}
|
|
LAMMPS_NS::Pair *pair = lmp->force->pair;
|
|
void *ptr = nullptr;
|
|
int dim = 0;
|
|
for (auto extract : test_config.extract) {
|
|
ptr = pair->extract(extract.first.c_str(),dim);
|
|
EXPECT_NE(ptr, nullptr);
|
|
EXPECT_EQ(dim, extract.second);
|
|
}
|
|
ptr = pair->extract("does_not_exist",dim);
|
|
EXPECT_EQ(ptr, nullptr);
|
|
|
|
// replace pair style with the same.
|
|
// should just update setting, but not create new style.
|
|
|
|
int ntypes = lmp->atom->ntypes;
|
|
for (int i=1; i <= ntypes; ++i) {
|
|
for (int j=1; j <= ntypes; ++j) {
|
|
pair->cutsq[i][j] = -1.0;
|
|
}
|
|
}
|
|
std::string cmd = "pair_style ";
|
|
cmd += test_config.pair_style;
|
|
lmp->input->one(cmd.c_str());
|
|
EXPECT_EQ(pair,lmp->force->pair);
|
|
|
|
for (auto pair_coeff : test_config.pair_coeff) {
|
|
cmd = "pair_coeff " + pair_coeff;
|
|
lmp->input->one(cmd.c_str());
|
|
}
|
|
pair->init();
|
|
for (int i=1; i <= ntypes; ++i) {
|
|
for (int j=1; j <= ntypes; ++j) {
|
|
EXPECT_GE(pair->cutsq[i][j],0.0);
|
|
}
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
cleanup_lammps(lmp,test_config);
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
}
|