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lammps/unittest/force-styles/angle_style.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
// unit tests for angle styles intended for molecular systems
#include "yaml_reader.h"
#include "yaml_writer.h"
#include "error_stats.h"
#include "test_config.h"
#include "test_config_reader.h"
#include "test_main.h"
#include "gtest/gtest.h"
#include "gmock/gmock.h"
#include "lammps.h"
#include "atom.h"
#include "modify.h"
#include "compute.h"
#include "force.h"
#include "angle.h"
#include "info.h"
#include "input.h"
#include "universe.h"
#include <mpi.h>
#include <cstdio>
#include <cstring>
#include <cstdlib>
#include <cctype>
#include <ctime>
#include <iostream>
#include <map>
#include <string>
#include <utility>
#include <vector>
using ::testing::StartsWith;
using ::testing::HasSubstr;
using namespace LAMMPS_NS;
static void delete_file(const std::string & filename) {
remove(filename.c_str());
};
void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
delete_file(cfg.basename + ".restart");
delete_file(cfg.basename + ".data");
delete_file(cfg.basename + "-coeffs.in");
delete lmp;
}
LAMMPS *init_lammps(int argc, char **argv,
const TestConfig &cfg,
const bool newton=true)
{
LAMMPS *lmp;
lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
// check if prerequisite styles are available
Info *info = new Info(lmp);
int nfail = 0;
for (auto& prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// this is a test for angle styles, so if the suffixed
// version is not available, there is no reason to test.
if (prerequisite.first == "angle") {
if (lmp->suffix_enable) {
style += "/";
style += lmp->suffix;
}
}
if (!info->has_style(prerequisite.first,style)) ++nfail;
}
if (nfail > 0) {
delete info;
cleanup_lammps(lmp,cfg);
return nullptr;
}
// utility lambdas to improve readability
auto command = [&](const std::string & line) {
lmp->input->one(line.c_str());
};
auto parse_input_script = [&](const std::string & filename) {
lmp->input->file(filename.c_str());
};
if (newton) {
command("variable newton_bond index on");
} else {
command("variable newton_bond index off");
}
command("variable input_dir index " + INPUT_FOLDER);
for (auto& pre_command : cfg.pre_commands) {
command(pre_command);
}
std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
parse_input_script(input_file);
command("angle_style " + cfg.angle_style);
for (auto& angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
for (auto& post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
command("write_restart " + cfg.basename + ".restart");
command("write_data " + cfg.basename + ".data");
command("write_coeff " + cfg.basename + "-coeffs.in");
return lmp;
}
void run_lammps(LAMMPS *lmp)
{
// utility lambda to improve readability
auto command = [&](const std::string & line) {
lmp->input->one(line.c_str());
};
command("fix 1 all nve");
command("compute pe all pe/atom angle");
command("compute sum all reduce sum c_pe");
command("thermo_style custom step temp pe press c_sum");
command("thermo 2");
command("run 4 post no");
}
void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
// utility lambda to improve readability
auto command = [&](const std::string & line) {
lmp->input->one(line.c_str());
};
command("clear");
command("read_restart " + cfg.basename + ".restart");
if (!lmp->force->angle) {
command("angle_style " + cfg.angle_style);
}
if ((cfg.angle_style.substr(0,6) == "hybrid")
|| !lmp->force->angle->writedata) {
for (auto& angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
}
for (auto& post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
}
void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
// utility lambdas to improve readability
auto command = [&](const std::string & line) {
lmp->input->one(line.c_str());
};
auto parse_input_script = [&](const std::string & filename) {
lmp->input->file(filename.c_str());
};
command("clear");
command("variable angle_style delete");
command("variable data_file delete");
command("variable newton_bond delete");
command("variable newton_bond index on");
for (auto& pre_command : cfg.pre_commands) {
command(pre_command);
}
command("variable angle_style index '" + cfg.angle_style + "'");
command("variable data_file index " + cfg.basename + ".data");
std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
parse_input_script(input_file);
for (auto& angle_coeff : cfg.angle_coeff) {
command("angle_coeff " + angle_coeff);
}
for (auto& post_command : cfg.post_commands) {
command(post_command);
}
command("run 0 post no");
}
// re-generate yaml file with current settings.
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
LAMMPS *lmp = init_lammps(argc,argv,config);
if (!lmp) {
std::cerr << "One or more prerequisite styles are not available "
"in this LAMMPS configuration:\n";
for (auto& prerequisite : config.prerequisites) {
std::cerr << prerequisite.first << "_style "
<< prerequisite.second << "\n";
}
return;
}
const int natoms = lmp->atom->natoms;
const int bufsize = 256;
char buf[bufsize];
std::string block("");
YamlWriter writer(outfile);
// lammps_version
writer.emit("lammps_version", lmp->universe->version);
// date_generated
std::time_t now = time(NULL);
block = ctime(&now);
block = block.substr(0,block.find("\n")-1);
writer.emit("date_generated", block);
// epsilon
writer.emit("epsilon", config.epsilon);
// prerequisites
block.clear();
for (auto& prerequisite : config.prerequisites) {
block += prerequisite.first + " " + prerequisite.second + "\n";
}
writer.emit_block("prerequisites", block);
// pre_commands
block.clear();
for (auto& command : config.pre_commands) {
block += command + "\n";
}
writer.emit_block("pre_commands", block);
// post_commands
block.clear();
for (auto& command : config.post_commands) {
block += command + "\n";
}
writer.emit_block("post_commands", block);
// input_file
writer.emit("input_file", config.input_file);
// angle_style
writer.emit("angle_style", config.angle_style);
// angle_coeff
block.clear();
for (auto& angle_coeff : config.angle_coeff) {
block += angle_coeff + "\n";
}
writer.emit_block("angle_coeff", block);
// extract
block.clear();
std::stringstream outstr;
for (auto& data : config.extract) {
outstr << data.first << " " << data.second << std::endl;
}
writer.emit_block("extract", outstr.str());
// natoms
writer.emit("natoms", natoms);
// init_energy
writer.emit("init_energy", lmp->force->angle->energy);
// init_stress
double *stress = lmp->force->angle->virial;
snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
writer.emit_block("init_stress", buf);
// init_forces
block.clear();
double **f = lmp->atom->f;
tagint *tag = lmp->atom->tag;
for (int i=0; i < natoms; ++i) {
snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
(int)tag[i], f[i][0], f[i][1], f[i][2]);
block += buf;
}
writer.emit_block("init_forces", block);
// do a few steps of MD
run_lammps(lmp);
// run_energy
writer.emit("run_energy", lmp->force->angle->energy);
// run_stress
stress = lmp->force->angle->virial;
snprintf(buf,bufsize,"% 23.16e % 23.16e % 23.16e % 23.16e % 23.16e % 23.16e",
stress[0],stress[1],stress[2],stress[3],stress[4],stress[5]);
writer.emit_block("run_stress", buf);
block.clear();
f = lmp->atom->f;
tag = lmp->atom->tag;
for (int i=0; i < natoms; ++i) {
snprintf(buf,bufsize,"% 3d % 23.16e % 23.16e % 23.16e\n",
(int)tag[i], f[i][0], f[i][1], f[i][2]);
block += buf;
}
writer.emit_block("run_forces", block);
cleanup_lammps(lmp,config);
return;
}
TEST(AngleStyle, plain) {
const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite" };
char **argv = (char **)args;
int argc = sizeof(args)/sizeof(char *);
::testing::internal::CaptureStdout();
LAMMPS *lmp = init_lammps(argc,argv,test_config,true);
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;
double **f=lmp->atom->f;
tagint *tag=lmp->atom->tag;
ErrorStats stats;
stats.reset();
const std::vector<coord_t> &f_ref = test_config.init_forces;
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 << "init_forces stats, newton on: " << stats << std::endl;
Angle *angle = lmp->force->angle;
double *stress = angle->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 << "init_stress stats, newton on: " << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, 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 = angle->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, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton on: " << stats << std::endl;
stress = angle->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 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(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, 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;
angle = lmp->force->angle;
stress = angle->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2*epsilon);
EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2*epsilon);
if (print_stats)
std::cerr << "init_stress stats, newton off:" << stats << std::endl;
stats.reset();
EXPECT_FP_LE_WITH_EPS(angle->energy, test_config.init_energy, 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 = angle->virial;
stats.reset();
for (int i=0; i < nlocal; ++i) {
EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->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(angle->energy, test_config.run_energy, epsilon);
EXPECT_FP_LE_WITH_EPS(angle->energy, 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;
angle = lmp->force->angle;
stress = angle->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(angle->energy, test_config.init_energy, 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;
angle = lmp->force->angle;
stress = angle->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(angle->energy, test_config.init_energy, 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(AngleStyle, omp) {
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
const char *args[] = {"AngleStyle", "-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,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;
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;
Angle *angle = lmp->force->angle;
double *stress = angle->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(angle->energy, test_config.init_energy, 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 = angle->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, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton on: " << stats << std::endl;
stress = angle->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(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0,6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, 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;
angle = lmp->force->angle;
stress = angle->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(angle->energy, test_config.init_energy, 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, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10*epsilon);
EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10*epsilon);
}
if (print_stats)
std::cerr << "run_forces stats, newton off:" << stats << std::endl;
stress = angle->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(angle->energy, test_config.run_energy, epsilon);
// TODO: this is currently broken for USER-OMP with angle style hybrid
// needs to be fixed in the main code somewhere. Not sure where, though.
if (test_config.angle_style.substr(0,6) != "hybrid")
EXPECT_FP_LE_WITH_EPS(angle->energy, 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();
};
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