839 lines
33 KiB
C++
839 lines
33 KiB
C++
// unit tests for checking and changing simulation properties through the library interface
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#include "library.h"
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#include "atom.h"
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#include "lammps.h"
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#include "lmptype.h"
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#include "platform.h"
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#include <string>
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#include <vector>
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include "test_main.h"
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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using ::LAMMPS_NS::Atom;
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using ::LAMMPS_NS::bigint;
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using ::LAMMPS_NS::tagint;
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using ::LAMMPS_NS::platform::path_join;
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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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class LibraryProperties : public ::testing::Test {
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protected:
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void *lmp;
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std::string INPUT_DIR = STRINGIFY(TEST_INPUT_FOLDER);
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LibraryProperties() = default;
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~LibraryProperties() override = default;
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void SetUp() override
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{
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const char *args[] = {"LAMMPS_test", "-log", "none",
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"-echo", "screen", "-nocite",
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"-var", "input_dir", STRINGIFY(TEST_INPUT_FOLDER),
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nullptr};
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char **argv = (char **)args;
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int argc = (sizeof(args) / sizeof(char *)) - 1;
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::testing::internal::CaptureStdout();
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lmp = lammps_open_no_mpi(argc, argv, nullptr);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_THAT(output, StartsWith("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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lammps_close(lmp);
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std::string output = ::testing::internal::GetCapturedStdout();
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EXPECT_THAT(output, HasSubstr("Total wall time:"));
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if (verbose) std::cout << output;
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lmp = nullptr;
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}
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};
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TEST_F(LibraryProperties, version)
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{
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EXPECT_LT(20200917, lammps_version(lmp));
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};
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TEST_F(LibraryProperties, memory_usage)
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{
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double meminfo[3];
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lammps_memory_usage(lmp, meminfo);
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EXPECT_GT(meminfo[0], 0.0);
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#if defined(__linux__) || defined(_WIN32)
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EXPECT_GE(meminfo[1], 0.0);
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#endif
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#if (defined(__linux__) || defined(__APPLE__) || defined(_WIN32)) && !defined(__INTEL_LLVM_COMPILER)
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EXPECT_GT(meminfo[2], 0.0);
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#endif
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};
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TEST_F(LibraryProperties, get_mpi_comm)
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{
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int f_comm = lammps_get_mpi_comm(lmp);
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if (lammps_config_has_mpi_support())
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EXPECT_GE(f_comm, 0);
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else
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EXPECT_EQ(f_comm, -1);
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};
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TEST_F(LibraryProperties, natoms)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = path_join(INPUT_DIR, "in.fourmol");
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_get_natoms(lmp), 29);
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};
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TEST_F(LibraryProperties, thermo)
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{
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bigint bval = *(bigint *)lammps_last_thermo(lmp, "step", 0);
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EXPECT_EQ(bval, -1);
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = path_join(INPUT_DIR, "in.fourmol");
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::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_EQ(lammps_get_thermo(lmp, "step"), 2);
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EXPECT_EQ(lammps_get_thermo(lmp, "atoms"), 29);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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bval = *(bigint *)lammps_last_thermo(lmp, "step", 0);
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EXPECT_EQ(bval, 2);
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int ival = *(int *)lammps_last_thermo(lmp, "num", 0);
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EXPECT_EQ(ival, 6);
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const char *key = (const char *)lammps_last_thermo(lmp, "keyword", 0);
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EXPECT_THAT(key, StrEq("Step"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 0);
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#if defined(LAMMPS_SMALLSMALL)
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EXPECT_EQ(ival, LAMMPS_INT);
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ival = *(int *)lammps_last_thermo(lmp, "data", 0);
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EXPECT_EQ(ival, 2);
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#else
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EXPECT_EQ(ival, LAMMPS_INT64);
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bval = *(bigint *)lammps_last_thermo(lmp, "data", 0);
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EXPECT_EQ(bval, 2);
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#endif
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key = (const char *)lammps_last_thermo(lmp, "keyword", 1);
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EXPECT_THAT(key, StrEq("Temp"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 1);
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EXPECT_EQ(ival, LAMMPS_DOUBLE);
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double dval = *(double *)lammps_last_thermo(lmp, "data", 1);
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EXPECT_DOUBLE_EQ(dval, 28.042780385852982);
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key = (const char *)lammps_last_thermo(lmp, "keyword", 2);
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EXPECT_THAT(key, StrEq("E_pair"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 2);
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EXPECT_EQ(ival, LAMMPS_DOUBLE);
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dval = *(double *)lammps_last_thermo(lmp, "data", 2);
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EXPECT_DOUBLE_EQ(dval, 0.0);
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key = (const char *)lammps_last_thermo(lmp, "keyword", 3);
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EXPECT_THAT(key, StrEq("E_mol"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 3);
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EXPECT_EQ(ival, LAMMPS_DOUBLE);
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dval = *(double *)lammps_last_thermo(lmp, "data", 3);
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EXPECT_DOUBLE_EQ(dval, 0.0);
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key = (const char *)lammps_last_thermo(lmp, "keyword", 4);
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EXPECT_THAT(key, StrEq("TotEng"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 4);
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EXPECT_EQ(ival, LAMMPS_DOUBLE);
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dval = *(double *)lammps_last_thermo(lmp, "data", 4);
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EXPECT_DOUBLE_EQ(dval, 2.3405256449146163);
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key = (const char *)lammps_last_thermo(lmp, "keyword", 5);
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EXPECT_THAT(key, StrEq("Press"));
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ival = *(int *)lammps_last_thermo(lmp, "type", 5);
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EXPECT_EQ(ival, LAMMPS_DOUBLE);
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dval = *(double *)lammps_last_thermo(lmp, "data", 5);
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EXPECT_DOUBLE_EQ(dval, 31.700964689115658);
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};
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TEST_F(LibraryProperties, box)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = path_join(INPUT_DIR, "in.fourmol");
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::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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double boxlo[3], boxhi[3], xy, yz, xz;
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int pflags[3], boxflag;
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.0);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 1);
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EXPECT_EQ(boxflag, 0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "change_box all boundary p p f triclinic xy final 0.5");
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lammps_command(lmp, "fix box all box/relax x 0.0 y 0.0");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.024572);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.307134);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.5);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 0);
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EXPECT_EQ(boxflag, 1);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3375.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "density"), 0.12211250945013695);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellalpha"), 90.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellbeta"), 90.0);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 88.090847567003621);
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boxlo[0] = -6.1;
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boxhi[1] = 7.3;
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xy = 0.1;
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if (!verbose) ::testing::internal::CaptureStdout();
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// lammps_reset_box() may only be called without atoms
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lammps_command(lmp, "delete_atoms group all bond yes");
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lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
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if (!verbose) ::testing::internal::GetCapturedStdout();
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lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
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EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
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EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
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EXPECT_DOUBLE_EQ(boxlo[2], -8.086924);
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EXPECT_DOUBLE_EQ(boxhi[0], 8.975428);
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EXPECT_DOUBLE_EQ(boxhi[1], 7.3);
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EXPECT_DOUBLE_EQ(boxhi[2], 6.913076);
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EXPECT_DOUBLE_EQ(xy, 0.1);
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EXPECT_DOUBLE_EQ(yz, 0.0);
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EXPECT_DOUBLE_EQ(xz, 0.0);
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EXPECT_EQ(pflags[0], 1);
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EXPECT_EQ(pflags[1], 1);
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EXPECT_EQ(pflags[2], 0);
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EXPECT_EQ(boxflag, 1);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "vol"), 3390.3580784497199);
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EXPECT_DOUBLE_EQ(lammps_get_thermo(lmp, "cellgamma"), 89.61785205109274);
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};
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TEST_F(LibraryProperties, setting)
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{
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#if defined(LAMMPS_SMALLSMALL)
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EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 4);
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#else
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EXPECT_EQ(lammps_extract_setting(lmp, "bigint"), 8);
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#endif
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#if defined(LAMMPS_BIGBIG)
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EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 8);
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EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 8);
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#else
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EXPECT_EQ(lammps_extract_setting(lmp, "tagint"), 4);
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EXPECT_EQ(lammps_extract_setting(lmp, "imageint"), 4);
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#endif
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EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "dimension 2");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 2);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "dimension 3");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_active"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "world_size"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "universe_size"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "universe_rank"), 0);
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EXPECT_GT(lammps_extract_setting(lmp, "nthreads"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "newton off");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "newton on off");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "newton off on");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "newton on");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_pair"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "newton_bond"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "UNKNOWN"), -1);
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if (lammps_has_style(lmp, "atom", "full")) {
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std::string input = path_join(INPUT_DIR, "in.fourmol");
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "box_exist"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "dimension"), 3);
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EXPECT_EQ(lammps_extract_setting(lmp, "nlocal"), 29);
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EXPECT_EQ(lammps_extract_setting(lmp, "nghost"), 518);
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EXPECT_EQ(lammps_extract_setting(lmp, "nall"), 547);
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EXPECT_EQ(lammps_extract_setting(lmp, "nmax"), 16384);
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EXPECT_EQ(lammps_extract_setting(lmp, "ntypes"), 5);
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EXPECT_EQ(lammps_extract_setting(lmp, "nbondtypes"), 5);
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EXPECT_EQ(lammps_extract_setting(lmp, "nangletypes"), 4);
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EXPECT_EQ(lammps_extract_setting(lmp, "ndihedraltypes"), 5);
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EXPECT_EQ(lammps_extract_setting(lmp, "nimpropertypes"), 2);
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EXPECT_EQ(lammps_extract_setting(lmp, "molecule_flag"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "q_flag"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "mu_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "radius_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "sphere_flag"), -1);
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EXPECT_EQ(lammps_extract_setting(lmp, "ellipsoid_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "omega_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "torque_flag"), 0);
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EXPECT_EQ(lammps_extract_setting(lmp, "angmom_flag"), 0);
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "change_box all triclinic");
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lammps_command(lmp, "fix rmass all property/atom rmass ghost yes");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_setting(lmp, "triclinic"), 1);
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EXPECT_EQ(lammps_extract_setting(lmp, "rmass_flag"), 1);
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}
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};
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TEST_F(LibraryProperties, global)
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{
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if (!lammps_has_style(lmp, "atom", "full")) GTEST_SKIP();
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std::string input = path_join(INPUT_DIR, "in.fourmol");
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if (!verbose) ::testing::internal::CaptureStdout();
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lammps_command(lmp, "special_bonds lj 0.0 0.5 0.8 coul 0.1 0.5 1.0");
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lammps_file(lmp, input.c_str());
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lammps_command(lmp, "run 2 post no");
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if (!verbose) ::testing::internal::GetCapturedStdout();
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EXPECT_EQ(lammps_extract_global_datatype(lmp, "UNKNOWN"), -1);
|
|
EXPECT_EQ(lammps_extract_global(lmp, "UNKNOWN"), nullptr);
|
|
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "units"), LAMMPS_STRING);
|
|
char *c_ptr = (char *)lammps_extract_global(lmp, "units");
|
|
EXPECT_THAT(c_ptr, StrEq("real"));
|
|
|
|
#if defined(LAMMPS_SMALLSMALL)
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT);
|
|
int *i_ptr = (int *)lammps_extract_global(lmp, "ntimestep");
|
|
EXPECT_EQ((*i_ptr), 2);
|
|
#else
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ntimestep"), LAMMPS_INT64);
|
|
auto *b_ptr = (int64_t *)lammps_extract_global(lmp, "ntimestep");
|
|
EXPECT_EQ((*b_ptr), 2);
|
|
#endif
|
|
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "dt"), LAMMPS_DOUBLE);
|
|
auto *d_ptr = (double *)lammps_extract_global(lmp, "dt");
|
|
EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
|
|
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_lj"), LAMMPS_DOUBLE);
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "special_coul"), LAMMPS_DOUBLE);
|
|
auto *special_lj = (double *)lammps_extract_global(lmp, "special_lj");
|
|
auto *special_coul = (double *)lammps_extract_global(lmp, "special_coul");
|
|
EXPECT_DOUBLE_EQ(special_lj[0], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_lj[1], 0.0);
|
|
EXPECT_DOUBLE_EQ(special_lj[2], 0.5);
|
|
EXPECT_DOUBLE_EQ(special_lj[3], 0.8);
|
|
EXPECT_DOUBLE_EQ(special_coul[0], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_coul[1], 0.1);
|
|
EXPECT_DOUBLE_EQ(special_coul[2], 0.5);
|
|
EXPECT_DOUBLE_EQ(special_coul[3], 1.0);
|
|
lammps_command(lmp, "special_bonds lj/coul 1.0 1.0 1.0");
|
|
EXPECT_DOUBLE_EQ(special_lj[1], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_lj[2], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_lj[3], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_coul[1], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_coul[2], 1.0);
|
|
EXPECT_DOUBLE_EQ(special_coul[3], 1.0);
|
|
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_style"), LAMMPS_INT);
|
|
#if defined(LAMMPS_BIGBIG)
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_tag_max"), LAMMPS_BIGINT);
|
|
#else
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "map_tag_max"), LAMMPS_INT);
|
|
#endif
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "sametag"), LAMMPS_INT);
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "sortfreq"), LAMMPS_INT);
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "nextsort"), LAMMPS_BIGINT);
|
|
int *sametag = (int *)lammps_extract_global(lmp, "sametag");
|
|
int map_style = *(int *)lammps_extract_global(lmp, "map_style");
|
|
EXPECT_EQ(map_style, Atom::MAP_ARRAY);
|
|
EXPECT_NE(sametag, nullptr);
|
|
|
|
auto *tags = (tagint *)lammps_extract_atom(lmp, "id");
|
|
const tagint sometags[] = {1, 5, 10, 15, 20};
|
|
for (const auto &sometag : sometags) {
|
|
int idx = lammps_map_atom(lmp, (const void *)&sometag);
|
|
EXPECT_EQ(sometag, tags[idx]);
|
|
int nextidx = sametag[idx];
|
|
if (nextidx >= 0) {
|
|
EXPECT_EQ(sometag, tags[nextidx]);
|
|
}
|
|
}
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "clear");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
map_style = *(int *)lammps_extract_global(lmp, "map_style");
|
|
EXPECT_EQ(map_style, Atom::MAP_NONE);
|
|
sametag = (int *)lammps_extract_global(lmp, "sametag");
|
|
EXPECT_EQ(sametag, nullptr);
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "atom_modify map yes");
|
|
lammps_command(lmp, "region box block 0 1 0 1 0 1");
|
|
lammps_command(lmp, "create_box 1 box");
|
|
lammps_command(lmp, "mass 1 1.0");
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
map_style = *(int *)lammps_extract_global(lmp, "map_style");
|
|
EXPECT_EQ(map_style, Atom::MAP_YES);
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "clear");
|
|
lammps_command(lmp, "atom_modify map hash");
|
|
lammps_command(lmp, "region box block 0 1 0 1 0 1");
|
|
lammps_command(lmp, "create_box 1 box");
|
|
lammps_command(lmp, "mass 1 1.0");
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
map_style = *(int *)lammps_extract_global(lmp, "map_style");
|
|
EXPECT_EQ(map_style, Atom::MAP_HASH);
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "clear");
|
|
lammps_command(lmp, "atom_modify map array");
|
|
lammps_command(lmp, "region box block 0 1 0 1 0 1");
|
|
lammps_command(lmp, "create_box 1 box");
|
|
lammps_command(lmp, "mass 1 1.0");
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
map_style = *(int *)lammps_extract_global(lmp, "map_style");
|
|
EXPECT_EQ(map_style, Atom::MAP_ARRAY);
|
|
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "xlattice"), LAMMPS_DOUBLE);
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "ylattice"), LAMMPS_DOUBLE);
|
|
EXPECT_EQ(lammps_extract_global_datatype(lmp, "zlattice"), LAMMPS_DOUBLE);
|
|
auto *xlattice = (double *)lammps_extract_global(lmp, "xlattice");
|
|
auto *ylattice = (double *)lammps_extract_global(lmp, "ylattice");
|
|
auto *zlattice = (double *)lammps_extract_global(lmp, "zlattice");
|
|
EXPECT_NE(xlattice, nullptr);
|
|
EXPECT_NE(ylattice, nullptr);
|
|
EXPECT_NE(zlattice, nullptr);
|
|
EXPECT_DOUBLE_EQ(*xlattice, 1.0);
|
|
EXPECT_DOUBLE_EQ(*ylattice, 1.0);
|
|
EXPECT_DOUBLE_EQ(*zlattice, 1.0);
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "clear");
|
|
lammps_command(lmp, "units real");
|
|
lammps_command(lmp, "lattice fcc 2.0");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
xlattice = (double *)lammps_extract_global(lmp, "xlattice");
|
|
ylattice = (double *)lammps_extract_global(lmp, "ylattice");
|
|
zlattice = (double *)lammps_extract_global(lmp, "zlattice");
|
|
EXPECT_NE(xlattice, nullptr);
|
|
EXPECT_NE(ylattice, nullptr);
|
|
EXPECT_NE(zlattice, nullptr);
|
|
EXPECT_DOUBLE_EQ(*xlattice, 2.0);
|
|
EXPECT_DOUBLE_EQ(*ylattice, 2.0);
|
|
EXPECT_DOUBLE_EQ(*zlattice, 2.0);
|
|
};
|
|
|
|
TEST_F(LibraryProperties, pair1)
|
|
{
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "region box block 0 1 0 1 0 1");
|
|
lammps_command(lmp, "create_box 3 box");
|
|
lammps_command(lmp, "mass * 1.0");
|
|
lammps_command(lmp, "pair_style lj/cut 3.0");
|
|
lammps_command(lmp, "pair_coeff 1 1 1.0 1.0");
|
|
lammps_command(lmp, "pair_coeff 2 2 1.5 2.0");
|
|
lammps_command(lmp, "pair_coeff 3 3 1.0 3.0");
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "epsilon"), 2);
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "sigma"), 2);
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "cut_coul"), -1);
|
|
auto **sigma = (double **)lammps_extract_pair(lmp, "sigma");
|
|
EXPECT_DOUBLE_EQ(sigma[1][1], 1.0);
|
|
EXPECT_DOUBLE_EQ(sigma[2][2], 2.0);
|
|
EXPECT_DOUBLE_EQ(sigma[3][3], 3.0);
|
|
EXPECT_DOUBLE_EQ(sigma[1][2], sqrt(2.0));
|
|
};
|
|
|
|
TEST_F(LibraryProperties, pair2)
|
|
{
|
|
if (!lammps_has_style(lmp, "pair", "coul/streitz")) GTEST_SKIP();
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "units metal");
|
|
lammps_command(lmp, "atom_style charge");
|
|
lammps_command(lmp, "region box block 0 1 0 1 0 1");
|
|
lammps_command(lmp, "create_box 2 box");
|
|
lammps_command(lmp, "mass * 1.0");
|
|
lammps_command(lmp, "pair_style coul/streitz 12.0 wolf 0.31");
|
|
lammps_command(lmp, "pair_coeff * * AlO.streitz Al O");
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "chi"), 1);
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "scale"), 2);
|
|
EXPECT_EQ(lammps_extract_pair_dimension(lmp, "cut_coul"), 0);
|
|
EXPECT_DOUBLE_EQ(*((double *)lammps_extract_pair(lmp, "cut_coul")), 12.0);
|
|
auto *chi = (double *)lammps_extract_pair(lmp, "chi");
|
|
EXPECT_DOUBLE_EQ(chi[1], 0.0);
|
|
EXPECT_FLOAT_EQ(chi[2], 5.484763);
|
|
auto **scale = (double **)lammps_extract_pair(lmp, "scale");
|
|
EXPECT_DOUBLE_EQ(scale[1][1], 1.0);
|
|
EXPECT_DOUBLE_EQ(scale[1][2], 1.0);
|
|
EXPECT_DOUBLE_EQ(scale[2][2], 1.0);
|
|
};
|
|
|
|
TEST_F(LibraryProperties, neighlist)
|
|
{
|
|
if (!lammps_has_style(lmp, "pair", "sw")) GTEST_SKIP();
|
|
const char sysinit[] = "boundary f f f\n"
|
|
"units real\n"
|
|
"region box block -5 5 -5 5 -5 5\n"
|
|
"create_box 2 box\n"
|
|
"mass 1 1.0\n"
|
|
"mass 2 1.0\n"
|
|
"pair_style hybrid/overlay lj/cut 4.0 lj/cut 4.0 morse 4.0 sw\n"
|
|
"pair_coeff * * sw Si.sw Si NULL\n"
|
|
"pair_coeff 1 2 morse 0.2 2.0 2.0\n"
|
|
"pair_coeff 2 2 lj/cut 1 0.1 2.0\n"
|
|
"pair_coeff * * lj/cut 2 0.01 2.0\n"
|
|
"compute dist all pair/local dist\n"
|
|
"fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector\n"
|
|
"thermo_style custom f_dist[*]";
|
|
|
|
const double pos[] = {0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1,
|
|
0.0, 0.0, 1.0, 0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0};
|
|
const tagint ids[] = {1, 2, 3, 4, 5, 6, 7};
|
|
const int types[] = {1, 1, 1, 1, 2, 2, 2};
|
|
|
|
const int numatoms = sizeof(ids) / sizeof(tagint);
|
|
|
|
if (!verbose) ::testing::internal::CaptureStdout();
|
|
lammps_commands_string(lmp, sysinit);
|
|
lammps_create_atoms(lmp, numatoms, ids, types, pos, nullptr, nullptr, 0);
|
|
lammps_command(lmp, "run 0 post no");
|
|
if (!verbose) ::testing::internal::GetCapturedStdout();
|
|
|
|
void *ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0);
|
|
int nhisto = *(double *)ptr;
|
|
lammps_free(ptr);
|
|
|
|
ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0);
|
|
int nskip = *(double *)ptr;
|
|
lammps_free(ptr);
|
|
|
|
ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0);
|
|
double minval = *(double *)ptr;
|
|
lammps_free(ptr);
|
|
|
|
ptr = lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0);
|
|
double maxval = *(double *)ptr;
|
|
lammps_free(ptr);
|
|
|
|
// 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
|
|
EXPECT_EQ(nhisto, 21);
|
|
EXPECT_EQ(nskip, 0);
|
|
EXPECT_DOUBLE_EQ(minval, 1.0);
|
|
EXPECT_DOUBLE_EQ(maxval, 2.1);
|
|
|
|
const int nlocal = lammps_extract_setting(lmp, "nlocal");
|
|
EXPECT_EQ(nlocal, numatoms);
|
|
EXPECT_NE(lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0), -1);
|
|
EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1);
|
|
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1);
|
|
EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
|
|
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
|
|
EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
|
|
EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1);
|
|
EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0), -1);
|
|
EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1);
|
|
|
|
// full neighbor list for 4 type 1 atoms
|
|
// all have 3 type 1 atom neighbors
|
|
int idx = lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0);
|
|
int num = lammps_neighlist_num_elements(lmp, idx);
|
|
EXPECT_EQ(num, 4);
|
|
int iatom, inum, *neighbors;
|
|
for (int i = 0; i < num; ++i) {
|
|
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
|
|
EXPECT_EQ(iatom, i);
|
|
EXPECT_EQ(inum, 3);
|
|
EXPECT_NE(neighbors, nullptr);
|
|
}
|
|
|
|
// half neighbor list for all pairs between type 1 and type 2
|
|
// 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors
|
|
idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0);
|
|
num = lammps_neighlist_num_elements(lmp, idx);
|
|
EXPECT_EQ(num, nlocal);
|
|
for (int i = 0; i < num; ++i) {
|
|
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
|
|
if (i < 4)
|
|
EXPECT_EQ(inum, 3);
|
|
else
|
|
EXPECT_EQ(inum, 0);
|
|
EXPECT_NE(neighbors, nullptr);
|
|
}
|
|
|
|
// half neighbor list between type 2 atoms only
|
|
// 3 pairs with 2, 1, 0 neighbors
|
|
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0);
|
|
num = lammps_neighlist_num_elements(lmp, idx);
|
|
EXPECT_EQ(num, 3);
|
|
for (int i = 0; i < num; ++i) {
|
|
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
|
|
EXPECT_EQ(inum, 2 - i);
|
|
EXPECT_NE(neighbors, nullptr);
|
|
}
|
|
|
|
// half neighbor list between all pairs. same as simple lj/cut case
|
|
idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0);
|
|
num = lammps_neighlist_num_elements(lmp, idx);
|
|
EXPECT_EQ(num, nlocal);
|
|
for (int i = 0; i < num; ++i) {
|
|
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
|
|
EXPECT_EQ(inum, nlocal - 1 - i);
|
|
EXPECT_NE(neighbors, nullptr);
|
|
}
|
|
|
|
// the compute has a half neighbor list
|
|
idx = lammps_find_compute_neighlist(lmp, "dist", 0);
|
|
num = lammps_neighlist_num_elements(lmp, idx);
|
|
EXPECT_EQ(num, nlocal);
|
|
for (int i = 0; i < num; ++i) {
|
|
lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
|
|
EXPECT_EQ(inum, nlocal - 1 - i);
|
|
EXPECT_NE(neighbors, nullptr);
|
|
}
|
|
};
|
|
|
|
TEST_F(LibraryProperties, has_error)
|
|
{
|
|
EXPECT_EQ(lammps_has_error(lmp), 0);
|
|
|
|
// trigger an error, but hide output
|
|
::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "this_is_not_a_known_command");
|
|
::testing::internal::GetCapturedStdout();
|
|
|
|
EXPECT_EQ(lammps_has_error(lmp), 1);
|
|
|
|
// retrieve error message
|
|
char errmsg[1024];
|
|
int err = lammps_get_last_error_message(lmp, errmsg, 1024);
|
|
EXPECT_EQ(err, 1);
|
|
EXPECT_THAT(errmsg, HasSubstr("ERROR: Unknown command: this_is_not_a_known_command"));
|
|
|
|
// retrieving the error message clear the error status
|
|
EXPECT_EQ(lammps_has_error(lmp), 0);
|
|
err = lammps_get_last_error_message(lmp, errmsg, 1024);
|
|
EXPECT_EQ(err, 0);
|
|
EXPECT_THAT(errmsg, StrEq(""));
|
|
};
|
|
|
|
class AtomProperties : public ::testing::Test {
|
|
protected:
|
|
void *lmp;
|
|
|
|
AtomProperties() = default;
|
|
;
|
|
~AtomProperties() override = default;
|
|
;
|
|
|
|
void SetUp() override
|
|
{
|
|
const char *args[] = {"LAMMPS_test", "-log", "none", "-echo", "screen", "-nocite", nullptr};
|
|
|
|
char **argv = (char **)args;
|
|
int argc = (sizeof(args) / sizeof(char *)) - 1;
|
|
|
|
::testing::internal::CaptureStdout();
|
|
lmp = lammps_open_no_mpi(argc, argv, nullptr);
|
|
std::string output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
EXPECT_THAT(output, StartsWith("LAMMPS ("));
|
|
::testing::internal::CaptureStdout();
|
|
lammps_command(lmp, "region box block 0 2 0 2 0 2");
|
|
lammps_command(lmp, "create_box 1 box");
|
|
lammps_command(lmp, "mass 1 3.0");
|
|
lammps_command(lmp, "create_atoms 1 single 1.0 1.0 1.5");
|
|
lammps_command(lmp, "create_atoms 1 single 0.2 0.1 0.1");
|
|
output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
}
|
|
void TearDown() override
|
|
{
|
|
::testing::internal::CaptureStdout();
|
|
lammps_close(lmp);
|
|
std::string output = ::testing::internal::GetCapturedStdout();
|
|
EXPECT_THAT(output, HasSubstr("Total wall time:"));
|
|
if (verbose) std::cout << output;
|
|
lmp = nullptr;
|
|
}
|
|
};
|
|
|
|
TEST_F(AtomProperties, invalid)
|
|
{
|
|
ASSERT_EQ(lammps_extract_atom(lmp, "UNKNOWN"), nullptr);
|
|
}
|
|
|
|
TEST_F(AtomProperties, mass)
|
|
{
|
|
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "mass"), LAMMPS_DOUBLE);
|
|
auto *mass = (double *)lammps_extract_atom(lmp, "mass");
|
|
ASSERT_NE(mass, nullptr);
|
|
ASSERT_DOUBLE_EQ(mass[1], 3.0);
|
|
}
|
|
|
|
TEST_F(AtomProperties, id)
|
|
{
|
|
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "id"), LAMMPS_TAGINT);
|
|
auto *id = (tagint *)lammps_extract_atom(lmp, "id");
|
|
ASSERT_NE(id, nullptr);
|
|
ASSERT_EQ(id[0], 1);
|
|
ASSERT_EQ(id[1], 2);
|
|
}
|
|
|
|
TEST_F(AtomProperties, type)
|
|
{
|
|
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "type"), LAMMPS_INT);
|
|
int *type = (int *)lammps_extract_atom(lmp, "type");
|
|
ASSERT_NE(type, nullptr);
|
|
ASSERT_EQ(type[0], 1);
|
|
ASSERT_EQ(type[1], 1);
|
|
}
|
|
|
|
TEST_F(AtomProperties, position)
|
|
{
|
|
EXPECT_EQ(lammps_extract_atom_datatype(lmp, "x"), LAMMPS_DOUBLE_2D);
|
|
auto **x = (double **)lammps_extract_atom(lmp, "x");
|
|
ASSERT_NE(x, nullptr);
|
|
EXPECT_DOUBLE_EQ(x[0][0], 1.0);
|
|
EXPECT_DOUBLE_EQ(x[0][1], 1.0);
|
|
EXPECT_DOUBLE_EQ(x[0][2], 1.5);
|
|
EXPECT_DOUBLE_EQ(x[1][0], 0.2);
|
|
EXPECT_DOUBLE_EQ(x[1][1], 0.1);
|
|
EXPECT_DOUBLE_EQ(x[1][2], 0.1);
|
|
}
|
|
|
|
TEST(SystemSettings, kokkos)
|
|
{
|
|
if (!lammps_config_has_package("KOKKOS")) GTEST_SKIP();
|
|
std::vector<char *> args = {(char *)"lammps", (char *)"-log", (char *)"none",
|
|
(char *)"-echo", (char *)"screen", (char *)"-nocite",
|
|
(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);
|
|
|
|
bool has_gpu = false;
|
|
bool has_threads = false;
|
|
|
|
// 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")) {
|
|
has_gpu = true;
|
|
args.push_back(gee);
|
|
args.push_back(one);
|
|
}
|
|
|
|
// use threads or serial
|
|
args.push_back(tee);
|
|
if (lammps_config_accelerator("KOKKOS", "api", "openmp")) {
|
|
has_threads = true;
|
|
args.push_back(four);
|
|
} else if (lammps_config_accelerator("KOKKOS", "api", "pthreads")) {
|
|
has_threads = true;
|
|
args.push_back(four);
|
|
} else {
|
|
args.push_back(one);
|
|
}
|
|
int argc = args.size();
|
|
char **argv = args.data();
|
|
|
|
::testing::internal::CaptureStdout();
|
|
void *lmp = lammps_open_no_mpi(argc, argv, nullptr);
|
|
std::string output = ::testing::internal::GetCapturedStdout();
|
|
if (verbose) std::cout << output;
|
|
EXPECT_THAT(output, StartsWith("LAMMPS ("));
|
|
|
|
EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_active"), 1);
|
|
if (has_threads)
|
|
EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 4);
|
|
else
|
|
EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_nthreads"), 1);
|
|
if (has_gpu)
|
|
EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 1);
|
|
else
|
|
EXPECT_EQ(lammps_extract_setting(lmp, "kokkos_ngpus"), 0);
|
|
lammps_close(lmp);
|
|
}
|