/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://lammps.sandia.gov/, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov Copyright (2003) Sandia Corporation. Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains certain rights in this software. This software is distributed under the GNU General Public License. See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ #include "../testing/core.h" #include "../testing/systems/melt.h" #include "../testing/utils.h" #include "fmt/format.h" #include "output.h" #include "thermo.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include using ::testing::Eq; char *BINARY2TXT_BINARY = nullptr; bool verbose = false; class DumpLocalTest : public MeltTest { std::string dump_style = "local"; public: void enable_triclinic() { BEGIN_HIDE_OUTPUT(); command("change_box all triclinic"); END_HIDE_OUTPUT(); } void generate_dump(std::string dump_file, std::string dump_options, std::string dump_modify_options, int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, dump_options)); if (!dump_modify_options.empty()) { command(fmt::format("dump_modify id {}", dump_modify_options)); } command(fmt::format("run {} post no", ntimesteps)); END_HIDE_OUTPUT(); } void continue_dump(int ntimesteps) { BEGIN_HIDE_OUTPUT(); command(fmt::format("run {} pre no post no", ntimesteps)); END_HIDE_OUTPUT(); } void SetUp() override { MeltTest::SetUp(); BEGIN_HIDE_OUTPUT(); command("compute comp all pair/local dist eng"); END_HIDE_OUTPUT(); } }; TEST_F(DumpLocalTest, run0) { auto dump_file = "dump_local_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 873); ASSERT_THAT(lines[0], Eq("ITEM: TIMESTEP")); ASSERT_EQ(std::stoi(lines[1]), 0); ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ENTRIES")); ASSERT_EQ(std::stoi(lines[3]), 864); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_EQ(utils::split_words(lines[6]).size(), 2); ASSERT_EQ(utils::split_words(lines[7]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] ")); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.18765 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, label_run0) { auto dump_file = "dump_local_label_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "label ELEMENTS", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ELEMENTS")); ASSERT_THAT(lines[8], Eq("ITEM: ELEMENTS index c_comp[1] ")); delete_file(dump_file); } TEST_F(DumpLocalTest, format_line_run0) { auto dump_file = "dump_local_format_line_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format line \"%d %20.8g\"", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.1876539 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, format_int_run0) { auto dump_file = "dump_local_format_int_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format int \"%20d\"", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq(" 1 1.18765 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, format_float_run0) { auto dump_file = "dump_local_format_float_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format float \"%20.5g\"", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.1877 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, format_column_run0) { auto dump_file = "dump_local_format_column_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "format 1 \"%20d\"", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq(" 1 1.18765 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, no_buffer_run0) { auto dump_file = "dump_local_format_line_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "buffer no", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 873); ASSERT_THAT(lines[0], Eq("ITEM: TIMESTEP")); ASSERT_EQ(std::stoi(lines[1]), 0); ASSERT_THAT(lines[2], Eq("ITEM: NUMBER OF ENTRIES")); ASSERT_EQ(std::stoi(lines[3]), 864); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 2); ASSERT_EQ(utils::split_words(lines[6]).size(), 2); ASSERT_EQ(utils::split_words(lines[7]).size(), 2); ASSERT_THAT(lines[8], Eq("ITEM: ENTRIES index c_comp[1] ")); ASSERT_EQ(utils::split_words(lines[9]).size(), 2); ASSERT_THAT(lines[9], Eq("1 1.18765 ")); delete_file(dump_file); } TEST_F(DumpLocalTest, with_units_run0) { auto dump_file = "dump_with_units_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "units yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 875); ASSERT_THAT(lines[0], Eq("ITEM: UNITS")); ASSERT_THAT(lines[1], Eq("lj")); ASSERT_THAT(lines[2], Eq("ITEM: TIMESTEP")); ASSERT_EQ(std::stoi(lines[3]), 0); ASSERT_THAT(lines[4], Eq("ITEM: NUMBER OF ENTRIES")); ASSERT_EQ(std::stoi(lines[5]), 864); } TEST_F(DumpLocalTest, with_time_run0) { auto dump_file = "dump_with_time_run0.melt"; generate_dump(dump_file, "index c_comp[1]", "time yes", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_EQ(lines.size(), 875); ASSERT_THAT(lines[0], Eq("ITEM: TIME")); ASSERT_THAT(std::stof(lines[1]), 0.0); ASSERT_THAT(lines[2], Eq("ITEM: TIMESTEP")); ASSERT_EQ(std::stoi(lines[3]), 0); ASSERT_THAT(lines[4], Eq("ITEM: NUMBER OF ENTRIES")); ASSERT_EQ(std::stoi(lines[5]), 864); } TEST_F(DumpLocalTest, triclinic_run0) { auto dump_file = "dump_local_triclinic_run0.melt"; enable_triclinic(); generate_dump(dump_file, "index c_comp[1]", "", 0); ASSERT_FILE_EXISTS(dump_file); auto lines = read_lines(dump_file); ASSERT_THAT(lines[4], Eq("ITEM: BOX BOUNDS xy xz yz pp pp pp")); ASSERT_EQ(utils::split_words(lines[5]).size(), 3); ASSERT_EQ(utils::split_words(lines[6]).size(), 3); ASSERT_EQ(utils::split_words(lines[7]).size(), 3); delete_file(dump_file); } int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = utils::split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } BINARY2TXT_BINARY = getenv("BINARY2TXT_BINARY"); if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }