forked from lijiext/lammps
reformat with clang-format
This commit is contained in:
Axel Kohlmeyer
parent
c7247aaaaf
commit
6acc69ddd2
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@ -27,18 +27,17 @@ TEST(MPI, global_box)
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double boxlo[3];
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double boxhi[3];
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double xy = 0.0;
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double yz = 0.0;
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double xz = 0.0;
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double xy = 0.0;
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double yz = 0.0;
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double xz = 0.0;
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int pflags[3];
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int boxflag;
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::testing::internal::CaptureStdout();
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-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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void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
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const char *args[] = {"LAMMPS_test", "-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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void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
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lammps_command(lmp, "units lj");
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lammps_command(lmp, "atom_style atomic");
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lammps_command(lmp, "region box block 0 2 0 2 0 2");
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@ -71,18 +70,17 @@ TEST(MPI, sub_box)
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double boxlo[3];
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double boxhi[3];
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double xy = 0.0;
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double yz = 0.0;
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double xz = 0.0;
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double xy = 0.0;
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double yz = 0.0;
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double xz = 0.0;
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int pflags[3];
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int boxflag;
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::testing::internal::CaptureStdout();
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-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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void * lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
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const char *args[] = {"LAMMPS_test", "-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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void *lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
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lammps_command(lmp, "units lj");
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lammps_command(lmp, "atom_style atomic");
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lammps_command(lmp, "region box block 0 2 0 2 0 2");
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@ -99,8 +97,8 @@ TEST(MPI, sub_box)
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EXPECT_EQ(boxhi[1], 2.0);
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EXPECT_EQ(boxhi[2], 2.0);
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double * sublo = (double*)lammps_extract_global(lmp, "sublo");
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double * subhi = (double*)lammps_extract_global(lmp, "subhi");
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double *sublo = (double *)lammps_extract_global(lmp, "sublo");
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double *subhi = (double *)lammps_extract_global(lmp, "subhi");
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ASSERT_NE(sublo, nullptr);
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ASSERT_NE(subhi, nullptr);
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@ -119,26 +117,25 @@ TEST(MPI, sub_box)
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class MPITest : public ::testing::Test {
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public:
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void command(const std::string &line) {
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lammps_command(lmp, line.c_str());
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}
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void command(const std::string &line) { lammps_command(lmp, line.c_str()); }
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protected:
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const char * testbinary = "LAMMPSTest";
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const char *testbinary = "LAMMPSTest";
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void *lmp;
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void SetUp() override
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{
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const char *args[] = { testbinary, "-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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const char *args[] = {testbinary, "-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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if (!verbose) ::testing::internal::CaptureStdout();
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lmp = lammps_open(argc, argv, MPI_COMM_WORLD, nullptr);
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InitSystem();
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if (!verbose) ::testing::internal::GetCapturedStdout();
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}
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virtual void InitSystem() {
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virtual void InitSystem()
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{
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command("units lj");
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command("atom_style atomic");
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command("atom_modify map yes");
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@ -169,78 +166,81 @@ protected:
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#if !defined(LAMMPS_BIGBIG)
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TEST_F(MPITest, gather) {
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TEST_F(MPITest, gather)
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{
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int64_t natoms = (int64_t)lammps_get_natoms(lmp);
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ASSERT_EQ(natoms, 32);
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int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal");
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int nlocal = *p_nlocal;
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int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
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int nlocal = *p_nlocal;
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EXPECT_LT(nlocal, 32);
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EXPECT_EQ(nlocal, 8);
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// get the entire x on all procs
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double * x = new double[natoms * 3];
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lammps_gather(lmp, (char*)"x", 1, 3, x);
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double *x = new double[natoms * 3];
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lammps_gather(lmp, (char *)"x", 1, 3, x);
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int * tag = (int*)lammps_extract_atom(lmp, "id");
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double ** x_local = (double**)lammps_extract_atom(lmp, "x");
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int *tag = (int *)lammps_extract_atom(lmp, "id");
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double **x_local = (double **)lammps_extract_atom(lmp, "x");
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// each proc checks its local atoms
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for(int i = 0; i < nlocal; i++) {
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int64_t j = tag[i]-1;
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double * x_i = x_local[i];
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double * x_g = &x[j*3];
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for (int i = 0; i < nlocal; i++) {
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int64_t j = tag[i] - 1;
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double *x_i = x_local[i];
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double *x_g = &x[j * 3];
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EXPECT_DOUBLE_EQ(x_g[0], x_i[0]);
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EXPECT_DOUBLE_EQ(x_g[1], x_i[1]);
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EXPECT_DOUBLE_EQ(x_g[2], x_i[2]);
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}
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delete [] x;
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delete[] x;
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}
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TEST_F(MPITest, scatter) {
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int * p_nlocal = (int*)lammps_extract_global(lmp, "nlocal");
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int nlocal = *p_nlocal;
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double * x_orig = new double[3*nlocal];
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double ** x_local = (double**)lammps_extract_atom(lmp, "x");
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TEST_F(MPITest, scatter)
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{
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int *p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
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int nlocal = *p_nlocal;
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double *x_orig = new double[3 * nlocal];
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double **x_local = (double **)lammps_extract_atom(lmp, "x");
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// make copy of original local x vector
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for(int i = 0; i < nlocal; i++) {
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int j = 3*i;
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x_orig[j] = x_local[i][0];
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for (int i = 0; i < nlocal; i++) {
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int j = 3 * i;
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x_orig[j] = x_local[i][0];
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x_orig[j + 1] = x_local[i][1];
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x_orig[j + 2] = x_local[i][2];
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}
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// get the entire x on all procs
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int64_t natoms = (int64_t)lammps_get_natoms(lmp);
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double * x = new double[natoms * 3];
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lammps_gather(lmp, (char*)"x", 1, 3, x);
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double *x = new double[natoms * 3];
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lammps_gather(lmp, (char *)"x", 1, 3, x);
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// shift all coordinates by 0.001
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const double delta = 0.001;
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for(int64_t i = 0; i < 3*natoms; i++) x[i] += delta;
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for (int64_t i = 0; i < 3 * natoms; i++)
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x[i] += delta;
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// update positions of all atoms
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lammps_scatter(lmp, (char*)"x", 1, 3, x);
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delete [] x;
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lammps_scatter(lmp, (char *)"x", 1, 3, x);
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delete[] x;
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x = nullptr;
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// get new nlocal and x_local
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p_nlocal = (int*)lammps_extract_global(lmp, "nlocal");
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nlocal = *p_nlocal;
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x_local = (double**)lammps_extract_atom(lmp, "x");
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p_nlocal = (int *)lammps_extract_global(lmp, "nlocal");
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nlocal = *p_nlocal;
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x_local = (double **)lammps_extract_atom(lmp, "x");
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ASSERT_EQ(nlocal, 8);
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// each proc checks its local atoms for shift
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for(int i = 0; i < nlocal; i++) {
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double * x_a = x_local[i];
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double * x_b = &x_orig[i*3];
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EXPECT_DOUBLE_EQ(x_a[0], x_b[0]+delta);
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EXPECT_DOUBLE_EQ(x_a[1], x_b[1]+delta);
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EXPECT_DOUBLE_EQ(x_a[2], x_b[2]+delta);
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for (int i = 0; i < nlocal; i++) {
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double *x_a = x_local[i];
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double *x_b = &x_orig[i * 3];
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EXPECT_DOUBLE_EQ(x_a[0], x_b[0] + delta);
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EXPECT_DOUBLE_EQ(x_a[1], x_b[1] + delta);
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EXPECT_DOUBLE_EQ(x_a[2], x_b[2] + delta);
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}
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delete [] x_orig;
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delete[] x_orig;
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}
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#endif
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