341 lines
12 KiB
C++
341 lines
12 KiB
C++
// unit tests for gathering and scattering data from a LAMMPS instance through
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// the Fortran wrapper
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#include "atom.h"
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#include "input.h"
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#include "lammps.h"
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#include "library.h"
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#include <cstdint>
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#include <cstdlib>
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#include <mpi.h>
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#include <string>
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#include "gtest/gtest.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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// prototypes for Fortran reverse wrapper functions
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extern "C" {
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void *f_lammps_with_args();
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void f_lammps_close();
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void f_lammps_setup_gather_scatter();
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int f_lammps_gather_atoms_mask(int);
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double f_lammps_gather_atoms_position(int);
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int f_lammps_gather_atoms_concat_mask(int);
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double f_lammps_gather_atoms_concat_position(int, int);
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int f_lammps_gather_atoms_subset_mask(int);
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double f_lammps_gather_atoms_subset_position(int, int);
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void f_lammps_scatter_atoms_masks();
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void f_lammps_scatter_atoms_positions();
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void f_lammps_setup_gather_bonds();
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int f_lammps_test_gather_bonds_small();
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int f_lammps_test_gather_bonds_big();
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double f_lammps_gather_pe_atom(int);
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double f_lammps_gather_pe_atom_concat(int);
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void f_lammps_gather_pe_atom_subset(int*, double*);
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void f_lammps_scatter_compute();
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void f_lammps_scatter_subset_compute();
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}
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using namespace LAMMPS_NS;
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class LAMMPS_gather_scatter : public ::testing::Test {
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protected:
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LAMMPS_NS::LAMMPS *lmp;
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LAMMPS_gather_scatter() = default;
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~LAMMPS_gather_scatter() override = default;
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void SetUp() override
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{
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::testing::internal::CaptureStdout();
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lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
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lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
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}
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void TearDown() override
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{
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::testing::internal::CaptureStdout();
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f_lammps_close();
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
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lmp = nullptr;
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}
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_masks)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1);
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EXPECT_EQ(f_lammps_gather_atoms_mask(2), 1);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1);
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lammps_command(lmp, "group special id 1");
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lammps_command(lmp, "group other id 2");
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lammps_command(lmp, "group spiffy id 3");
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3);
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EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9);
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lammps_command(lmp, "group other id 1");
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 7);
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EXPECT_EQ(f_lammps_gather_atoms_mask(2), 5);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9);
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_positions)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(2), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(3), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(4), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(5), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(6), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(7), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(8), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_position(9), 0.5);
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_masks)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 1);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 1);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 1);
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lammps_command(lmp, "group special id 1");
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lammps_command(lmp, "group other id 2");
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lammps_command(lmp, "group spiffy id 3");
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 3);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9);
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lammps_command(lmp, "group other id 1");
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(1), 7);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(2), 5);
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EXPECT_EQ(f_lammps_gather_atoms_concat_mask(3), 9);
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_concat_positions)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 0.5);
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_masks)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 1);
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lammps_command(lmp, "group special id 1");
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lammps_command(lmp, "group other id 2");
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lammps_command(lmp, "group spiffy id 3");
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 9);
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lammps_command(lmp, "group other id 3");
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(2), 5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_mask(3), 13);
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};
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TEST_F(LAMMPS_gather_scatter, gather_atoms_subset_positions)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1, 2), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(1, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(2, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_subset_position(3, 3), 0.5);
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};
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TEST_F(LAMMPS_gather_scatter, scatter_atoms_masks)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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lammps_command(lmp, "group special id 1");
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lammps_command(lmp, "group other id 2");
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lammps_command(lmp, "group spiffy id 3");
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 3);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 9);
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f_lammps_scatter_atoms_masks();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(1), 9);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(2), 5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_mask(3), 3);
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};
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TEST_F(LAMMPS_gather_scatter, scatter_atoms_positions)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 0.5);
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f_lammps_scatter_atoms_positions();
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 3), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 3), 1.0);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 3), 1.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 2), 0.2);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 2), 0.1);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(1, 1), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(2, 1), 0.5);
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EXPECT_DOUBLE_EQ(f_lammps_gather_atoms_concat_position(3, 1), 0.5);
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};
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TEST_F(LAMMPS_gather_scatter, scatter_atoms_subset_mask)
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{
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if (lammps_extract_setting(nullptr, "tagint") == 8) GTEST_SKIP();
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f_lammps_setup_gather_scatter();
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 1);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 1);
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lammps_command(lmp, "group special id 1");
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lammps_command(lmp, "group other id 2");
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lammps_command(lmp, "group spiffy id 3");
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 3);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 9);
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f_lammps_scatter_atoms_masks();
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EXPECT_EQ(f_lammps_gather_atoms_mask(1), 9);
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EXPECT_EQ(f_lammps_gather_atoms_mask(3), 3);
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};
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TEST_F(LAMMPS_gather_scatter, gather_bonds)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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f_lammps_setup_gather_bonds();
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#ifdef LAMMPS_BIGBIG
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EXPECT_EQ(f_lammps_test_gather_bonds_big(), 1);
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#else
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EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1);
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#endif
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};
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TEST_F(LAMMPS_gather_scatter, gather_compute)
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{
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#ifdef LAMMPS_BIGBIG
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GTEST_SKIP();
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#else
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f_lammps_setup_gather_scatter();
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lammps_command(lmp, "run 0");
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int natoms = lmp->atom->natoms;
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int *tag = lmp->atom->tag;
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double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
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LMP_TYPE_VECTOR);
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for (int i = 0; i < natoms; i++)
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EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
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#endif
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};
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TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
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{
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#ifdef LAMMPS_BIGBIG
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GTEST_SKIP();
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#else
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f_lammps_setup_gather_scatter();
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lammps_command(lmp, "run 0");
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int natoms = lmp->atom->natoms;
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int *tag = lmp->atom->tag;
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double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
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LMP_TYPE_VECTOR);
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for (int i = 0; i < natoms; i++)
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EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
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#endif
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};
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TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
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{
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#ifdef LAMMPS_BIGBIG
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GTEST_SKIP();
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#else
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f_lammps_setup_gather_scatter();
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lammps_command(lmp, "run 0");
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int ids[2] = {3, 1};
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int *tag = lmp->atom->tag;
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double pe[2] = {0.0, 0.0};
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int nlocal = lammps_extract_setting(lmp, "nlocal");
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double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
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LMP_TYPE_VECTOR);
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for (int i = 0; i < nlocal; i++) {
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if(tag[i] == ids[0]) pe[0] = pa_pe[i];
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if(tag[i] == ids[1]) pe[1] = pa_pe[i];
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}
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double ftn_pe[2];
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f_lammps_gather_pe_atom_subset(ids, ftn_pe);
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EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
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EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]);
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#endif
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};
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TEST_F(LAMMPS_gather_scatter, scatter_compute)
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{
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#ifdef LAMMPS_BIGBIG
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GTEST_SKIP();
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#else
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f_lammps_setup_gather_scatter();
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int natoms = lmp->atom->natoms;
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double *pe = new double[natoms];
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lammps_command(lmp, "run 0");
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lammps_gather(lmp, "c_pe", 1, 1, pe);
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double *old_pe = new double[natoms];
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for (int i = 0; i < natoms; i++)
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old_pe[i] = pe[i];
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EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
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EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
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EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
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f_lammps_scatter_compute();
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lammps_gather(lmp, "c_pe", 1, 1, pe);
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EXPECT_DOUBLE_EQ(pe[0], old_pe[2]);
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EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
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EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
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delete[] old_pe;
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delete[] pe;
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#endif
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};
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TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
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{
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#ifdef LAMMPS_BIGBIG
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GTEST_SKIP();
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#else
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f_lammps_setup_gather_scatter();
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int natoms = lmp->atom->natoms;
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double *pe = new double[natoms];
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lammps_command(lmp, "run 0");
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lammps_gather(lmp, "c_pe", 1, 1, pe);
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double *old_pe = new double[natoms];
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for (int i = 0; i < natoms; i++)
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old_pe[i] = pe[i];
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EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
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EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
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EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
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f_lammps_scatter_subset_compute();
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lammps_gather(lmp, "c_pe", 1, 1, pe);
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EXPECT_DOUBLE_EQ(pe[0], old_pe[2]);
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EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
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EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
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delete[] old_pe;
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delete[] pe;
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#endif
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};
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