Unverified Commit 4f44159d authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

add a test for r-RESPA (only with newton on and for plain styles for now)

parent 0788a8ee
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+45 −0
Original line number Original line Diff line number Diff line
@@ -581,6 +581,51 @@ TEST(PairStyle, plain) {
    if (print_stats)
    if (print_stats)
        std::cerr << "data_energy stats:" << stats << std::endl;
        std::cerr << "data_energy stats:" << stats << std::endl;


    if (pair->respa_enable) {
        if (!verbose) ::testing::internal::CaptureStdout();
        cleanup_lammps(lmp,test_config);
        lmp = init_lammps(argc,argv,test_config,false);
        lmp->input->one("run_style respa 2 1 inner 1 4.0 5.0 outer 2");
        run_lammps(lmp);
        if (!verbose) ::testing::internal::GetCapturedStdout();

        // need to relax error by a large amount with tabulation, since
        // coul/long styles do not use tabulation in compute_inner()
        // and compute_middle() so we get a significant deviation.
        if (pair->ncoultablebits) epsilon *= 1.0e6;

        f = lmp->atom->f;
        tag=lmp->atom->tag;
        pair = lmp->force->pair;
        stats.reset();
        for (int i=0; i < nlocal; ++i) {
            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5*epsilon);
            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5*epsilon);
            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5*epsilon);
        }
        if (print_stats)
            std::cerr << "run_forces  stats, r-RESPA:" << stats << std::endl;

        stress = pair->virial;
        stats.reset();
        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
        if (print_stats)
            std::cerr << "run_stress  stats, r-RESPA:" << stats << std::endl;

        stats.reset();
        id = lmp->modify->find_compute("sum");
        energy = lmp->modify->compute[id]->compute_scalar();
        EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
        EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
        EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
        if (print_stats)
            std::cerr << "run_energy  stats, r-RESPA:" << stats << std::endl;
    }
    if (!verbose) ::testing::internal::CaptureStdout();
    if (!verbose) ::testing::internal::CaptureStdout();
    cleanup_lammps(lmp,test_config);
    cleanup_lammps(lmp,test_config);
    if (!verbose) ::testing::internal::GetCapturedStdout();
    if (!verbose) ::testing::internal::GetCapturedStdout();