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// unit tests creating LAMMPS instances via the library interface
#include "lammps.h"
#define LAMMPS_LIB_MPI 1
#include "info.h"
#include "library.h"
#include <cstdio> // for stdin, stdout
#include <mpi.h>
#include <string>
#include <vector>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
using ::testing::HasSubstr;
using ::testing::StartsWith;
TEST(lammps_open, null_args)
{
::testing::internal::CaptureStdout();
void *handle = lammps_open(0, nullptr, MPI_COMM_WORLD, nullptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
int mpi_init = 0;
MPI_Initialized(&mpi_init);
EXPECT_GT(mpi_init, 0);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_NE(lmp->citeme, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open, with_args)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
// MPI is already initialized
MPI_Comm mycomm;
MPI_Comm_split(MPI_COMM_WORLD, 0, 1, &mycomm);
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open(argc, argv, mycomm, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
EXPECT_NE(lmp->world, MPI_COMM_WORLD);
#endif
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->kokkos, nullptr);
EXPECT_EQ(lmp->atomKK, nullptr);
EXPECT_EQ(lmp->memoryKK, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
MPI_Comm_free(&mycomm);
}
TEST(lammps_open, with_kokkos)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("KOKKOS")) GTEST_SKIP();
std::vector<char *> args = {(char *)"lammps", (char *)"-log", (char *)"none", (char *)"-echo",
(char *)"screen", (char *)"-sf", (char *)"kk"};
char *one = (char *)"1";
char *four = (char *)"4";
char *tee = (char *)"t";
char *gee = (char *)"g";
char *kay = (char *)"-k";
char *yes = (char *)"on";
args.push_back(kay);
args.push_back(yes);
// when GPU support is enabled in KOKKOS, it *must* be used
if (lammps_config_accelerator("KOKKOS", "api", "hip") ||
lammps_config_accelerator("KOKKOS", "api", "cuda") ||
lammps_config_accelerator("KOKKOS", "api", "sycl")) {
args.push_back(gee);
args.push_back(one);
}
// use threads or serial
args.push_back(tee);
if (lammps_config_accelerator("KOKKOS", "api", "openmp")) {
args.push_back(four);
} else if (lammps_config_accelerator("KOKKOS", "api", "pthreads")) {
args.push_back(four);
} else {
args.push_back(one);
}
int argc = args.size();
char **argv = args.data();
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open(argc, argv, MPI_COMM_WORLD, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
EXPECT_EQ(lmp->num_package, 0);
EXPECT_NE(lmp->kokkos, nullptr);
EXPECT_NE(lmp->atomKK, nullptr);
EXPECT_NE(lmp->memoryKK, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open_no_mpi, no_screen)
{
const char *args[] = {"liblammps", "-log", "none", "-screen", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.c_str(), "");
EXPECT_EQ(handle, alt_ptr);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->suffix_enable, 0);
EXPECT_STREQ(lmp->exename, "liblammps");
EXPECT_EQ(lmp->num_package, 0);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.c_str(), "");
}
TEST(lammps_open_no_mpi, with_omp)
{
if (!LAMMPS_NS::LAMMPS::is_installed_pkg("OPENMP")) GTEST_SKIP();
const char *args[] = {"liblammps", "-pk", "omp", "2", "neigh", "no",
"-sf", "omp", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
EXPECT_EQ(handle, alt_ptr);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->suffix_enable, 1);
EXPECT_STREQ(lmp->suffix, "omp");
EXPECT_EQ(lmp->suffix2, nullptr);
EXPECT_STREQ(lmp->exename, "liblammps");
EXPECT_EQ(lmp->num_package, 1);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
}
TEST(lammps_open_fortran, no_args)
{
// MPI is already initialized
MPI_Comm mycomm;
MPI_Comm_split(MPI_COMM_WORLD, 0, 1, &mycomm);
int fcomm = MPI_Comm_c2f(mycomm);
::testing::internal::CaptureStdout();
void *handle = lammps_open_fortran(0, nullptr, fcomm);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, StartsWith("LAMMPS ("));
if (verbose) std::cout << output;
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
// MPI STUBS uses no real communicators
#if !defined(MPI_STUBS)
EXPECT_NE(lmp->world, MPI_COMM_WORLD);
#endif
EXPECT_EQ(lmp->world, mycomm);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_EQ(lmp->screen, stdout);
EXPECT_NE(lmp->logfile, nullptr);
EXPECT_NE(lmp->citeme, nullptr);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("Total wall time:"));
if (verbose) std::cout << output;
MPI_Comm_free(&mycomm);
}
TEST(lammps_open_no_mpi, lammps_error)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *alt_ptr;
void *handle = lammps_open_no_mpi(argc, argv, &alt_ptr);
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_EQ(handle, alt_ptr);
auto *lmp = (LAMMPS_NS::LAMMPS *)handle;
EXPECT_EQ(lmp->world, MPI_COMM_WORLD);
EXPECT_EQ(lmp->infile, stdin);
EXPECT_NE(lmp->screen, nullptr);
EXPECT_EQ(lmp->logfile, nullptr);
EXPECT_EQ(lmp->citeme, nullptr);
EXPECT_EQ(lmp->suffix_enable, 0);
EXPECT_STREQ(lmp->exename, "liblammps");
EXPECT_EQ(lmp->num_package, 0);
::testing::internal::CaptureStdout();
lammps_error(handle, 0, "test_warning");
output = ::testing::internal::GetCapturedStdout();
EXPECT_THAT(output, HasSubstr("WARNING: test_warning"));
lammps_close(handle);
}
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