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// unit tests for checking LAMMPS configuration settings through the library interface
#define LAMMPS_LIB_MPI 1
#include "lammps.h"
#include "library.h"
#include "timer.h"
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "../testing/test_mpi_main.h"
using ::testing::ExitedWithCode;
using ::testing::HasSubstr;
using ::testing::StartsWith;
using ::testing::StrEq;
TEST(MPI, global_box)
{
int nprocs, me;
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
EXPECT_EQ(nprocs, 4);
EXPECT_GT(me, -1);
EXPECT_LT(me, 5);
double boxlo[3];
double boxhi[3];
double xy = 0.0;
double yz = 0.0;
double xz = 0.0;
int pflags[3];
int boxflag;
::testing::internal::CaptureStdout();
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
::testing::internal::GetCapturedStdout();
EXPECT_EQ(boxlo[0], 0.0);
EXPECT_EQ(boxlo[1], 0.0);
EXPECT_EQ(boxlo[2], 0.0);
EXPECT_EQ(boxhi[0], 2.0);
EXPECT_EQ(boxhi[1], 2.0);
EXPECT_EQ(boxhi[2], 2.0);
::testing::internal::CaptureStdout();
lammps_close(lmp);
::testing::internal::GetCapturedStdout();
};
TEST(MPI, sub_box)
{
int nprocs, me;
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
EXPECT_EQ(nprocs, 4);
EXPECT_GT(me, -1);
EXPECT_LT(me, 5);
double boxlo[3];
double boxhi[3];
double xy = 0.0;
double yz = 0.0;
double xz = 0.0;
int pflags[3];
int boxflag;
::testing::internal::CaptureStdout();
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
::testing::internal::GetCapturedStdout();
EXPECT_EQ(boxlo[0], 0.0);
EXPECT_EQ(boxlo[1], 0.0);
EXPECT_EQ(boxlo[2], 0.0);
EXPECT_EQ(boxhi[0], 2.0);
EXPECT_EQ(boxhi[1], 2.0);
EXPECT_EQ(boxhi[2], 2.0);
auto *sublo = (double *)lammps_extract_global(lmp, "sublo");
auto *subhi = (double *)lammps_extract_global(lmp, "subhi");
ASSERT_NE(sublo, nullptr);
ASSERT_NE(subhi, nullptr);
EXPECT_GE(sublo[0], boxlo[0]);
EXPECT_GE(sublo[1], boxlo[1]);
EXPECT_GE(sublo[2], boxlo[2]);
EXPECT_LE(subhi[0], boxhi[0]);
EXPECT_LE(subhi[1], boxhi[1]);
EXPECT_LE(subhi[2], boxhi[2]);
::testing::internal::CaptureStdout();
lammps_command(lmp, "change_box all triclinic");
::testing::internal::GetCapturedStdout();
sublo = (double *)lammps_extract_global(lmp, "sublo_lambda");
subhi = (double *)lammps_extract_global(lmp, "subhi_lambda");
ASSERT_NE(sublo, nullptr);
ASSERT_NE(subhi, nullptr);
EXPECT_GE(sublo[0], 0.0);
EXPECT_GE(sublo[1], 0.0);
EXPECT_GE(sublo[2], 0.0);
EXPECT_LE(subhi[0], 1.0);
EXPECT_LE(subhi[1], 1.0);
EXPECT_LE(subhi[2], 1.0);
::testing::internal::CaptureStdout();
lammps_close(lmp);
::testing::internal::GetCapturedStdout();
};
TEST(MPI, split_comm)
{
int nprocs, me, color, key;
MPI_Comm newcomm;
lammps_mpi_init();
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
color = me % 2;
key = me;
MPI_Comm_split(MPI_COMM_WORLD, color, key, &newcomm);
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, newcomm, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
MPI_Comm_size(newcomm, &nprocs);
MPI_Comm_rank(newcomm, &me);
EXPECT_EQ(nprocs, 2);
EXPECT_GT(me, -1);
EXPECT_LT(me, 2);
EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), nprocs);
EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), me);
EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), nprocs);
EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), me);
lammps_close(lmp);
};
TEST(MPI, multi_partition)
{
int nprocs, me;
lammps_mpi_init();
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
const char *args[] = {"LAMMPS_test", "-log", "none", "-partition", "4x1", "-echo",
"screen", "-nocite", "-in", "none", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
lammps_command(lmp, "units lj");
lammps_command(lmp, "atom_style atomic");
lammps_command(lmp, "region box block 0 2 0 2 0 2");
lammps_command(lmp, "create_box 1 box");
lammps_command(lmp, "variable partition universe 1 2 3 4");
EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), nprocs);
EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), me);
EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), 1);
EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0);
char *part_id = (char *)lammps_extract_variable(lmp, "partition", nullptr);
ASSERT_THAT(part_id, StrEq(std::to_string(me + 1)));
lammps_close(lmp);
};
class MPITest : public ::testing::Test {
public:
void command(const std::string &line) { lammps_command(lmp, line.c_str()); }
protected:
const char *testbinary = "LAMMPSTest";
void *lmp;
void SetUp() override
{
const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
if (!verbose) ::testing::internal::CaptureStdout();
lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
InitSystem();
if (!verbose) ::testing::internal::GetCapturedStdout();
}
virtual void InitSystem()
{
command("units lj");
command("atom_style atomic");
command("atom_modify map yes");
command("lattice fcc 0.8442");
command("region box block 0 2 0 2 0 2");
command("create_box 1 box");
command("create_atoms 1 box");
command("mass 1 1.0");
command("velocity all create 3.0 87287");
command("pair_style lj/cut 2.5");
command("pair_coeff 1 1 1.0 1.0 2.5");
command("neighbor 0.3 bin");
command("neigh_modify every 20 delay 0 check no");
}
void TearDown() override
{
if (!verbose) ::testing::internal::CaptureStdout();
lammps_close(lmp);
lmp = nullptr;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
};
TEST_F(MPITest, size_rank)
{
int nprocs, me;
MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
MPI_Comm_rank(MPI_COMM_WORLD, &me);
EXPECT_EQ(nprocs, lammps_extract_setting(lmp, "world_size"));
EXPECT_EQ(me, lammps_extract_setting(lmp, "world_rank"));
}
#if !defined(LAMMPS_BIGBIG)
TEST_F(MPITest, gather)
{
auto natoms = (int64_t)lammps_get_natoms(lmp);
ASSERT_EQ(natoms, 32);
int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
int nlocal = *p_nlocal;
EXPECT_LT(nlocal, 32);
EXPECT_EQ(nlocal, 8);
// get the entire x on all procs
auto *x = new double[natoms * 3];
lammps_gather(lmp, (char *)"x", 1, 3, x);
int *tag = (int *)lammps_extract_atom(lmp, "id");
auto **x_local = (double **)lammps_extract_atom(lmp, "x");
// each proc checks its local atoms
for (int i = 0; i < nlocal; i++) {
int64_t j = tag[i] - 1;
double *x_i = x_local[i];
double *x_g = &x[j * 3];
EXPECT_DOUBLE_EQ(x_g[0], x_i[0]);
EXPECT_DOUBLE_EQ(x_g[1], x_i[1]);
EXPECT_DOUBLE_EQ(x_g[2], x_i[2]);
}
delete[] x;
}
TEST_F(MPITest, scatter)
{
int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
int nlocal = *p_nlocal;
auto *x_orig = new double[3 * nlocal];
auto **x_local = (double **)lammps_extract_atom(lmp, "x");
// make copy of original local x vector
for (int i = 0; i < nlocal; i++) {
int j = 3 * i;
x_orig[j] = x_local[i][0];
x_orig[j + 1] = x_local[i][1];
x_orig[j + 2] = x_local[i][2];
}
// get the entire x on all procs
auto natoms = (int64_t)lammps_get_natoms(lmp);
auto *x = new double[natoms * 3];
lammps_gather(lmp, (char *)"x", 1, 3, x);
// shift all coordinates by 0.001
const double delta = 0.001;
for (int64_t i = 0; i < 3 * natoms; i++)
x[i] += delta;
// update positions of all atoms
lammps_scatter(lmp, (char *)"x", 1, 3, x);
delete[] x;
x = nullptr;
// get new nlocal and x_local
p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
nlocal = *p_nlocal;
x_local = (double **)lammps_extract_atom(lmp, "x");
ASSERT_EQ(nlocal, 8);
// each proc checks its local atoms for shift
for (int i = 0; i < nlocal; i++) {
double *x_a = x_local[i];
double *x_b = &x_orig[i * 3];
EXPECT_DOUBLE_EQ(x_a[0], x_b[0] + delta);
EXPECT_DOUBLE_EQ(x_a[1], x_b[1] + delta);
EXPECT_DOUBLE_EQ(x_a[2], x_b[2] + delta);
}
delete[] x_orig;
}
#endif
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