/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, 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 "info.h" #include "input.h" #include "lammps.h" #include "library.h" #include "utils.h" #include "gmock/gmock.h" #include "gtest/gtest.h" #include #include // whether to print verbose output (i.e. not capturing LAMMPS screen output). bool verbose = false; using LAMMPS_NS::utils::split_words; namespace LAMMPS_NS { #define STRINGIFY(val) XSTR(val) #define XSTR(val) #val class ComputeGlobalTest : public LAMMPSTest { protected: void SetUp() override { testbinary = "ComputeGlobalTest"; LAMMPSTest::SetUp(); if (info->has_style("atom", "full")) { BEGIN_HIDE_OUTPUT(); command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\""); command("include \"${input_dir}/in.fourmol\""); command("group allwater molecule 3:6"); END_HIDE_OUTPUT(); } } double get_scalar(const char *id) { return *(double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR); } double *get_vector(const char *id) { return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); } }; TEST_F(ComputeGlobalTest, Energy) { if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); int has_tally = lammps_config_has_package("TALLY"); BEGIN_HIDE_OUTPUT(); command("compute ke1 all ke"); command("compute ke2 allwater ke"); command("compute pe1 all pe"); command("compute pe2 all pe bond"); command("compute pe3 all pe angle dihedral"); if (has_tally) { command("compute pe4 all pe/tally allwater"); command("compute pe5 all pe/mol/tally all"); command("compute pe6 all pe pair"); } command("pair_style lj/cut/coul/cut 10.0"); command("pair_coeff * * 0.01 3.0"); command("bond_style harmonic"); command("bond_coeff * 100.0 1.5"); if (has_tally) { command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3 c_pe4 c_pe5[*]"); } else { command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3"); } command("run 0 post no"); END_HIDE_OUTPUT(); EXPECT_DOUBLE_EQ(get_scalar("ke1"), 2.3405256449146168); EXPECT_DOUBLE_EQ(get_scalar("ke2"), 1.192924237073665); EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241); EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286); EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0); if (has_tally) { EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392); auto pe5 = get_vector("pe5"); EXPECT_DOUBLE_EQ(pe5[0], 23803.966677151559); EXPECT_DOUBLE_EQ(pe5[1], -94.210004432380643); EXPECT_DOUBLE_EQ(pe5[2], 115.58040355478101); EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257); } TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe");); TEST_FAILURE(".*ERROR: Compute pe must use group all.*", command("compute pe allwater pe");); TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential");); } TEST_F(ComputeGlobalTest, Geometry) { if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); BEGIN_HIDE_OUTPUT(); command("compute com1 all com"); command("compute com2 allwater com"); command("compute mu1 all dipole"); command("compute mu2 allwater dipole geometry "); command("compute rg1 all gyration"); command("compute rg2 allwater gyration"); command("pair_style lj/cut 10.0"); command("pair_coeff * * 0.01 3.0"); command("bond_style harmonic"); command("bond_coeff * 100.0 1.5"); command("thermo_style custom c_com1[*] c_com2[*] c_mu1 c_mu2"); command("run 0 post no"); END_HIDE_OUTPUT(); auto com1 = get_vector("com1"); auto com2 = get_vector("com2"); auto mu1 = get_vector("mu1"); auto mu2 = get_vector("mu2"); auto rg1 = get_vector("rg1"); auto rg2 = get_vector("rg2"); EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282); EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351); EXPECT_DOUBLE_EQ(com1[2], -0.7245120195899285); EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679); EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238); EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912); EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163); EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072); EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729); EXPECT_DOUBLE_EQ(mu1[1], 1.0056523085627747); EXPECT_DOUBLE_EQ(mu1[2], -1.4756073398127658); EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768); EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746); EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394); EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196); EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342); EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752); EXPECT_DOUBLE_EQ(rg1[1], 6.5440303159316278); EXPECT_DOUBLE_EQ(rg1[2], 4.6003346089421457); EXPECT_DOUBLE_EQ(rg1[3], -0.4639249501367636); EXPECT_DOUBLE_EQ(rg1[4], -1.8859032304357459); EXPECT_DOUBLE_EQ(rg1[5], 0.2339161878440186); EXPECT_DOUBLE_EQ(rg2[0], 6.2582260148310143); EXPECT_DOUBLE_EQ(rg2[1], 13.353763805454184); EXPECT_DOUBLE_EQ(rg2[2], 10.153942099825425); EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486); EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841); EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141); } } // namespace LAMMPS_NS int main(int argc, char **argv) { MPI_Init(&argc, &argv); ::testing::InitGoogleMock(&argc, argv); if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions()) std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n"; // handle arguments passed via environment variable if (const char *var = getenv("TEST_ARGS")) { std::vector env = split_words(var); for (auto arg : env) { if (arg == "-v") { verbose = true; } } } if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true; int rv = RUN_ALL_TESTS(); MPI_Finalize(); return rv; }