118 lines
3.3 KiB
C++
118 lines
3.3 KiB
C++
// unit tests for checking LAMMPS configuration settings through the library interface
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#include "lammps.h"
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#include "library.h"
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#include "timer.h"
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#include <string>
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "../testing/test_mpi_main.h"
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using ::testing::ExitedWithCode;
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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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using ::testing::StrEq;
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TEST(MPI, global_box)
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{
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int nprocs, me;
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MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
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MPI_Comm_rank(MPI_COMM_WORLD, &me);
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EXPECT_EQ(nprocs, 4);
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EXPECT_GT(me, -1);
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EXPECT_LT(me, 5);
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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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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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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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lammps_command(lmp, "create_box 1 box");
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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::testing::internal::GetCapturedStdout();
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EXPECT_EQ(boxlo[0], 0.0);
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EXPECT_EQ(boxlo[1], 0.0);
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EXPECT_EQ(boxlo[2], 0.0);
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EXPECT_EQ(boxhi[0], 2.0);
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EXPECT_EQ(boxhi[1], 2.0);
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EXPECT_EQ(boxhi[2], 2.0);
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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::testing::internal::GetCapturedStdout();
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};
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TEST(MPI, sub_box)
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{
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int nprocs, me;
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MPI_Comm_size(MPI_COMM_WORLD, &nprocs);
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MPI_Comm_rank(MPI_COMM_WORLD, &me);
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EXPECT_EQ(nprocs, 4);
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EXPECT_GT(me, -1);
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EXPECT_LT(me, 5);
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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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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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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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lammps_command(lmp, "create_box 1 box");
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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::testing::internal::GetCapturedStdout();
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EXPECT_EQ(boxlo[0], 0.0);
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EXPECT_EQ(boxlo[1], 0.0);
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EXPECT_EQ(boxlo[2], 0.0);
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EXPECT_EQ(boxhi[0], 2.0);
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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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ASSERT_NE(sublo, nullptr);
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ASSERT_NE(subhi, nullptr);
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EXPECT_GE(sublo[0], boxlo[0]);
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EXPECT_GE(sublo[1], boxlo[1]);
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EXPECT_GE(sublo[2], boxlo[2]);
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EXPECT_LE(subhi[0], boxhi[0]);
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EXPECT_LE(subhi[1], boxhi[1]);
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EXPECT_LE(subhi[2], boxhi[2]);
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::testing::internal::CaptureStdout();
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lammps_close(lmp);
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::testing::internal::GetCapturedStdout();
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};
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