177 lines
6.9 KiB
C++
177 lines
6.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "../testing/core.h"
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#include "info.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 "utils.h"
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#include "gmock/gmock.h"
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#include "gtest/gtest.h"
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#include <cstdio>
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#include <mpi.h>
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// whether to print verbose output (i.e. not capturing LAMMPS screen output).
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bool verbose = false;
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using LAMMPS_NS::utils::split_words;
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namespace LAMMPS_NS {
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#define STRINGIFY(val) XSTR(val)
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#define XSTR(val) #val
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class ComputeGlobalTest : public LAMMPSTest {
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protected:
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void SetUp() override
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{
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testbinary = "ComputeGlobalTest";
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LAMMPSTest::SetUp();
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if (info->has_style("atom", "full")) {
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BEGIN_HIDE_OUTPUT();
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command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
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command("include \"${input_dir}/in.fourmol\"");
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END_HIDE_OUTPUT();
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}
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}
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};
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TEST_F(ComputeGlobalTest, Energy)
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{
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void *handle = (void *)lmp;
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if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP();
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BEGIN_HIDE_OUTPUT();
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command("group allwater molecule 3:6");
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command("compute ke1 all ke");
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command("compute ke2 allwater ke");
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command("compute pe1 all pe");
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command("compute pe2 all pe bond");
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command("compute pe3 all pe angle dihedral");
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command("pair_style lj/cut 10.0");
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command("pair_coeff * * 0.01 3.0");
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command("bond_style harmonic");
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command("bond_coeff * 100.0 1.5");
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command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3");
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command("run 0 post no");
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END_HIDE_OUTPUT();
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auto ke1 = *(double *)lammps_extract_compute(handle, "ke1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto ke2 = *(double *)lammps_extract_compute(handle, "ke2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto pe1 = *(double *)lammps_extract_compute(handle, "pe1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto pe2 = *(double *)lammps_extract_compute(handle, "pe2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto pe3 = *(double *)lammps_extract_compute(handle, "pe3", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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EXPECT_DOUBLE_EQ(ke1, 2.3405256449146168);
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EXPECT_DOUBLE_EQ(ke2, 1.192924237073665);
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EXPECT_DOUBLE_EQ(pe1, 24280.922367235136);
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EXPECT_DOUBLE_EQ(pe2, 361.37528652881286);
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EXPECT_DOUBLE_EQ(pe3, 0.0);
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TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe"););
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TEST_FAILURE(".*ERROR: Compute pe must use group all.*", command("compute pe allwater pe"););
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TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential"););
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}
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TEST_F(ComputeGlobalTest, Geometry)
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{
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void *handle = (void *)lmp;
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if (lammps_get_natoms(handle) == 0.0) GTEST_SKIP();
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BEGIN_HIDE_OUTPUT();
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command("group allwater molecule 3:6");
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command("compute com1 all com");
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command("compute com2 allwater com");
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command("compute mu1 all dipole");
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command("compute mu2 allwater dipole geometry ");
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command("compute rg1 all gyration");
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command("compute rg2 allwater gyration");
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command("pair_style lj/cut 10.0");
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command("pair_coeff * * 0.01 3.0");
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command("bond_style harmonic");
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command("bond_coeff * 100.0 1.5");
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command("thermo_style custom c_com1[*] c_com2[*] c_mu1 c_mu2");
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command("run 0 post no");
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END_HIDE_OUTPUT();
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auto com1 = (double *)lammps_extract_compute(handle, "com1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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auto com2 = (double *)lammps_extract_compute(handle, "com2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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auto mu1 = *(double *)lammps_extract_compute(handle, "mu1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto mu2 = *(double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto dip1 = (double *)lammps_extract_compute(handle, "mu1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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auto dip2 = (double *)lammps_extract_compute(handle, "mu2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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auto rg1 = *(double *)lammps_extract_compute(handle, "rg1", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto rg2 = *(double *)lammps_extract_compute(handle, "rg2", LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
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auto gyr1 = (double *)lammps_extract_compute(handle, "rg1", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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auto gyr2 = (double *)lammps_extract_compute(handle, "rg2", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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EXPECT_DOUBLE_EQ(com1[0], 1.4300952724948282);
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EXPECT_DOUBLE_EQ(com1[1], -0.29759806705328351);
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EXPECT_DOUBLE_EQ(com1[2], -0.7245120195899285);
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EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679);
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EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238);
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EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912);
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EXPECT_DOUBLE_EQ(mu1, 1.8335537504770163);
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EXPECT_DOUBLE_EQ(mu2, 1.7849382239204072);
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EXPECT_DOUBLE_EQ(dip1[0], 0.41613191281297729);
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EXPECT_DOUBLE_EQ(dip1[1], 1.0056523085627747);
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EXPECT_DOUBLE_EQ(dip1[2], -1.4756073398127658);
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EXPECT_DOUBLE_EQ(dip2[0], -0.029474795088977768);
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EXPECT_DOUBLE_EQ(dip2[1], 1.153516133030746);
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EXPECT_DOUBLE_EQ(dip2[2], -1.3618135814069394);
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EXPECT_DOUBLE_EQ(rg1, 1.8335537504770163 );
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EXPECT_DOUBLE_EQ(rg2, 1.7849382239204072 );
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EXPECT_DOUBLE_EQ(gyr1[0], 0.41613191281297729);
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EXPECT_DOUBLE_EQ(gyr1[1], 1.0056523085627747 );
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EXPECT_DOUBLE_EQ(gyr1[2], -1.4756073398127658);
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EXPECT_DOUBLE_EQ(gyr1[3], 0.41613191281297729);
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EXPECT_DOUBLE_EQ(gyr1[4], 1.0056523085627747 );
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EXPECT_DOUBLE_EQ(gyr1[5], -1.4756073398127658);
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EXPECT_DOUBLE_EQ(gyr2[0], -0.0294747950889778);
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EXPECT_DOUBLE_EQ(gyr2[1], 1.153516133030746 );
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EXPECT_DOUBLE_EQ(gyr2[2], -1.3618135814069394);
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EXPECT_DOUBLE_EQ(gyr2[3], -0.0294747950889778);
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EXPECT_DOUBLE_EQ(gyr2[4], 1.153516133030746 );
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EXPECT_DOUBLE_EQ(gyr2[5], -1.3618135814069394);
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}
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} // namespace LAMMPS_NS
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int main(int argc, char **argv)
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{
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MPI_Init(&argc, &argv);
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::testing::InitGoogleMock(&argc, argv);
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if (platform::mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
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std::cout << "Warning: using OpenMPI without exceptions. "
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"Death tests will be skipped\n";
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// handle arguments passed via environment variable
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if (const char *var = getenv("TEST_ARGS")) {
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std::vector<std::string> env = split_words(var);
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for (auto arg : env) {
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if (arg == "-v") {
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verbose = true;
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}
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}
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}
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if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
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int rv = RUN_ALL_TESTS();
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MPI_Finalize();
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return rv;
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}
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