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// unit tests for the LAMMPS base class
#include "comm.h"
#include "info.h"
#include "lammps.h"
#include <cstdio> // for stdin, stdout
#include <cstdlib> // for setenv
#include <mpi.h>
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
using ::testing::ContainsRegex;
using ::testing::StartsWith;
namespace LAMMPS_NS {
// test fixture for regular tests
class LAMMPS_plain : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_plain() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc, &argv);
}
~LAMMPS_plain() override { lmp = nullptr; }
void SetUp() override
{
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "both", "-nocite"};
::testing::internal::CaptureStdout();
lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
}
void TearDown() override
{
::testing::internal::CaptureStdout();
delete lmp;
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("Total wall time:"));
}
};
TEST_F(LAMMPS_plain, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 0);
EXPECT_EQ(lmp->suffix, nullptr);
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 0);
EXPECT_EQ(lmp->mdicomm, nullptr);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
TEST_F(LAMMPS_plain, TestStyles)
{
// skip tests if base class is not available
if (lmp == nullptr) return;
const char *found;
const char *atom_styles[] = {"atomic", "body", "charge", "ellipsoid", "hybrid",
"line", "sphere", "tri", nullptr};
for (int i = 0; atom_styles[i] != nullptr; ++i) {
found = lmp->match_style("atom", atom_styles[i]);
EXPECT_STREQ(found, nullptr);
}
const char *molecule_atom_styles[] = {"angle", "bond", "full",
"molecular", "template", nullptr};
for (int i = 0; molecule_atom_styles[i] != nullptr; ++i) {
found = lmp->match_style("atom", molecule_atom_styles[i]);
EXPECT_STREQ(found, "MOLECULE");
}
const char *kokkos_atom_styles[] = {"angle/kk", "bond/kk", "full/kk",
"molecular/kk", "hybrid/kk", nullptr};
for (int i = 0; kokkos_atom_styles[i] != nullptr; ++i) {
found = lmp->match_style("atom", kokkos_atom_styles[i]);
EXPECT_STREQ(found, "KOKKOS");
}
found = lmp->match_style("atom", "dipole");
EXPECT_STREQ(found, "DIPOLE");
found = lmp->match_style("atom", "peri");
EXPECT_STREQ(found, "PERI");
found = lmp->match_style("atom", "spin");
EXPECT_STREQ(found, "SPIN");
found = lmp->match_style("atom", "wavepacket");
EXPECT_STREQ(found, "AWPMD");
found = lmp->match_style("atom", "dpd");
EXPECT_STREQ(found, "DPD-REACT");
found = lmp->match_style("atom", "edpd");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "mdpd");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "tdpd");
EXPECT_STREQ(found, "DPD-MESO");
found = lmp->match_style("atom", "spin");
EXPECT_STREQ(found, "SPIN");
found = lmp->match_style("atom", "smd");
EXPECT_STREQ(found, "MACHDYN");
found = lmp->match_style("atom", "sph");
EXPECT_STREQ(found, "SPH");
found = lmp->match_style("atom", "i_don't_exist");
EXPECT_STREQ(found, nullptr);
}
// test fixture for OpenMP with 2 threads
class LAMMPS_omp : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_omp() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc, &argv);
}
~LAMMPS_omp() override { lmp = nullptr; }
void SetUp() override
{
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-screen", "none", "-echo", "screen",
"-pk", "omp", "2", "neigh", "yes", "-sf", "omp"};
// only run this test fixture with omp suffix if OPENMP package is installed
if (LAMMPS::is_installed_pkg("OPENMP"))
lmp = new LAMMPS(args, MPI_COMM_WORLD);
else
GTEST_SKIP();
}
void TearDown() override { delete lmp; }
};
TEST_F(LAMMPS_omp, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "omp");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 1);
EXPECT_EQ(lmp->mdicomm, nullptr);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
// test fixture for Kokkos using 2 threads if threading is available
class LAMMPS_kokkos : public ::testing::Test {
protected:
LAMMPS *lmp;
LAMMPS_kokkos() : lmp(nullptr)
{
const char *args[] = {"LAMMPS_test", nullptr};
char **argv = (char **)args;
int argc = 1;
int flag;
MPI_Initialized(&flag);
if (!flag) MPI_Init(&argc, &argv);
}
~LAMMPS_kokkos() override { lmp = nullptr; }
void SetUp() override
{
LAMMPS::argv args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none",
"-k", "on", "t", "1", "-sf", "kk"};
// when GPU support is enabled in KOKKOS, it *must* be used
if (Info::has_accelerator_feature("KOKKOS", "api", "hip") ||
Info::has_accelerator_feature("KOKKOS", "api", "cuda") ||
Info::has_accelerator_feature("KOKKOS", "api", "sycl")) {
args = {"LAMMPS_test", "-log", "none", "-echo", "none", "-screen", "none", "-k",
"on", "t", "1", "g", "1", "-sf", "kk"};
}
if (Info::has_accelerator_feature("KOKKOS", "api", "openmp")) args[10] = "2";
if (LAMMPS::is_installed_pkg("KOKKOS")) {
::testing::internal::CaptureStdout();
lmp = new LAMMPS(args, MPI_COMM_WORLD);
::testing::internal::GetCapturedStdout();
} else
GTEST_SKIP();
}
void TearDown() override { delete lmp; }
};
TEST_F(LAMMPS_kokkos, InitMembers)
{
EXPECT_NE(lmp->memory, nullptr);
EXPECT_NE(lmp->error, nullptr);
EXPECT_NE(lmp->universe, nullptr);
EXPECT_NE(lmp->input, nullptr);
EXPECT_NE(lmp->atom, nullptr);
EXPECT_NE(lmp->update, nullptr);
EXPECT_NE(lmp->neighbor, nullptr);
EXPECT_NE(lmp->comm, nullptr);
EXPECT_NE(lmp->domain, nullptr);
EXPECT_NE(lmp->force, nullptr);
EXPECT_NE(lmp->modify, nullptr);
EXPECT_NE(lmp->group, nullptr);
EXPECT_NE(lmp->output, nullptr);
EXPECT_NE(lmp->timer, nullptr);
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_GE(lmp->initclock, 0.0);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "kk");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "LAMMPS_test");
EXPECT_EQ(lmp->num_package, 0);
if (Info::has_accelerator_feature("KOKKOS", "api", "openmp"))
EXPECT_EQ(lmp->comm->nthreads, 2);
else
EXPECT_EQ(lmp->comm->nthreads, 1);
EXPECT_EQ(lmp->mdicomm, nullptr);
EXPECT_NE(lmp->kokkos, nullptr);
EXPECT_NE(lmp->atomKK, nullptr);
EXPECT_NE(lmp->memoryKK, nullptr);
EXPECT_NE(lmp->python, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
if (LAMMPS::has_git_info()) {
EXPECT_STRNE(LAMMPS::git_commit(), "");
EXPECT_STRNE(LAMMPS::git_branch(), "");
EXPECT_STRNE(LAMMPS::git_descriptor(), "");
} else {
EXPECT_STREQ(LAMMPS::git_commit(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_branch(), "(unknown)");
EXPECT_STREQ(LAMMPS::git_descriptor(), "(unknown)");
}
}
TEST(LAMMPS_init, OpenMP)
{
if (!LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
if (platform::openmp_standard() == "OpenMP not enabled") GTEST_SKIP();
FILE *fp = fopen("in.lammps_empty", "w");
fputs("\n", fp);
fclose(fp);
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_empty", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(".*using 2 OpenMP thread.*per MPI task.*"));
if (LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp"))
EXPECT_EQ(lmp->comm->nthreads, 2);
else
EXPECT_EQ(lmp->comm->nthreads, 1);
::testing::internal::CaptureStdout();
delete lmp;
::testing::internal::GetCapturedStdout();
remove("in.lammps_empty");
}
// check no OMP_NUM_THREADS warning message printing. this must be the
// last OpenMP related test as threads will be locked to 1 from here on.
TEST(LAMMPS_init, NoOpenMP)
{
if (!LAMMPS_NS::Info::has_accelerator_feature("OPENMP", "api", "openmp"))
GTEST_SKIP() << "No threading enabled";
FILE *fp = fopen("in.lammps_class_noomp", "w");
fputs("\n", fp);
fclose(fp);
platform::unsetenv("OMP_NUM_THREADS");
LAMMPS::argv args = {"LAMMPS_init", "-in", "in.lammps_class_noomp", "-log", "none", "-nocite"};
::testing::internal::CaptureStdout();
auto *lmp = new LAMMPS(args, MPI_COMM_WORLD);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, ContainsRegex(
".*OMP_NUM_THREADS environment is not set.*Defaulting to 1 thread.*"));
EXPECT_EQ(lmp->comm->nthreads, 1);
::testing::internal::CaptureStdout();
delete lmp;
::testing::internal::GetCapturedStdout();
}
} // namespace LAMMPS_NS
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