192 lines
7.5 KiB
C++
192 lines
7.5 KiB
C++
// unit tests creating LAMMPS instances via the library interface
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#include "library.h"
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#include <cinttypes>
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#include <string>
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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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using ::testing::HasSubstr;
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using ::testing::StartsWith;
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extern "C" {
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#ifdef LAMMPS_SMALLSMALL
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typedef int32_t step_t;
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typedef int32_t tag_t;
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#elif LAMMPS_SMALLBIG
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typedef int64_t step_t;
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typedef int32_t tag_t;
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#else
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typedef int64_t step_t;
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typedef int64_t tag_t;
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#endif
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static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double **, double **f)
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{
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for (int i = 0; i < nlocal; ++i)
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f[i][0] = f[i][1] = f[i][2] = (double)timestep;
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double v[6] = {1.0, 1.0, 1.0, 0.0, 0.0, 0.0};
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lammps_fix_external_set_virial_global(handle, "ext", v);
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if (timestep < 10) {
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lammps_fix_external_set_energy_global(handle, "ext", 0.5);
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lammps_fix_external_set_vector(handle, "ext", 1, timestep);
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lammps_fix_external_set_vector(handle, "ext", 3, 1.0);
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lammps_fix_external_set_vector(handle, "ext", 4, -0.25);
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} else {
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lammps_fix_external_set_energy_global(handle, "ext", 1.0);
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lammps_fix_external_set_vector(handle, "ext", 2, timestep);
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lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
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lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
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}
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double *eatom = new double[nlocal];
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double **vatom = new double *[nlocal];
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vatom[0] = new double[nlocal * 6];
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eatom[0] = 0.0;
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vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0;
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for (int i = 1; i < nlocal; ++i) {
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eatom[i] = 0.1 * i;
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vatom[i] = vatom[0] + 6 * i;
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vatom[i][0] = vatom[i][1] = vatom[i][2] = 0.1;
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vatom[i][3] = vatom[i][4] = vatom[i][5] = -0.2;
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}
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lammps_fix_external_set_energy_peratom(handle, "ext", eatom);
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lammps_fix_external_set_virial_peratom(handle, "ext", vatom);
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delete[] eatom;
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delete[] vatom[0];
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delete[] vatom;
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}
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}
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TEST(lammps_external, callback)
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{
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const char *args[] = {"liblammps", "-log", "none", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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::testing::internal::CaptureStdout();
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void *handle = lammps_open_no_mpi(argc, argv, NULL);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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::testing::internal::CaptureStdout();
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lammps_commands_string(handle, "lattice sc 1.0\n"
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"region box block -1 1 -1 1 -1 1\n"
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"create_box 1 box\n"
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"create_atoms 1 box\n"
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"mass 1 1.0\n"
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"pair_style zero 0.1\n"
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"pair_coeff 1 1\n"
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"velocity all set 0.1 0.0 -0.1\n"
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"fix 1 all nve\n"
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"fix ext all external pf/callback 5 1\n"
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"compute eatm all pe/atom fix\n"
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"compute vatm all stress/atom NULL fix\n"
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"compute sum all reduce sum c_eatm c_vatm[*]\n"
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"thermo_style custom step temp pe ke etotal press c_sum[*]\n"
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"thermo 5\n"
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"fix_modify ext energy yes virial yes\n");
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lammps_fix_external_set_vector_length(handle, "ext", 6);
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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::testing::internal::CaptureStdout();
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lammps_set_fix_external_callback(handle, "ext", &callback, handle);
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lammps_command(handle, "run 10 post no");
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double temp = lammps_get_thermo(handle, "temp");
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double pe = lammps_get_thermo(handle, "pe");
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double press = lammps_get_thermo(handle, "press");
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double val = 0.0;
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double *valp;
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for (int i = 0; i < 6; ++i) {
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valp = (double *)lammps_extract_fix(handle, "ext", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 0);
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val += *valp;
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lammps_free(valp);
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}
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double *reduce =
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(double *)lammps_extract_compute(handle, "sum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
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EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
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EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
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EXPECT_DOUBLE_EQ(val, 15);
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EXPECT_DOUBLE_EQ(reduce[0], 2.8);
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EXPECT_DOUBLE_EQ(reduce[1], -0.7);
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EXPECT_DOUBLE_EQ(reduce[2], -0.7);
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EXPECT_DOUBLE_EQ(reduce[3], -0.7);
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EXPECT_DOUBLE_EQ(reduce[4], 1.4);
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EXPECT_DOUBLE_EQ(reduce[5], 1.4);
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EXPECT_DOUBLE_EQ(reduce[6], 1.4);
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::testing::internal::CaptureStdout();
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lammps_close(handle);
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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}
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TEST(lammps_external, array)
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{
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const char *args[] = {"liblammps", "-log", "none", "-nocite"};
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char **argv = (char **)args;
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int argc = sizeof(args) / sizeof(char *);
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::testing::internal::CaptureStdout();
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void *handle = lammps_open_no_mpi(argc, argv, NULL);
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std::string output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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::testing::internal::CaptureStdout();
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lammps_commands_string(handle, "lattice sc 1.0\n"
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"region box block -1 1 -1 1 -1 1\n"
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"create_box 1 box\n"
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"create_atoms 1 box\n"
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"mass 1 1.0\n"
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"pair_style zero 0.1\n"
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"pair_coeff 1 1\n"
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"velocity all set 0.1 0.0 -0.1\n"
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"fix 1 all nve\n"
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"fix ext all external pf/array 1\n"
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"thermo 5\n");
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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::testing::internal::CaptureStdout();
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double **force = lammps_fix_external_get_force(handle, "ext");
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int nlocal = lammps_extract_setting(handle, "nlocal");
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for (int i = 0; i < nlocal; ++i)
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force[i][0] = force[i][1] = force[i][2] = 0.0;
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lammps_fix_external_set_energy_global(handle, "ext", 0.5);
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lammps_command(handle, "run 5 post no");
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double temp = lammps_get_thermo(handle, "temp");
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double pe = lammps_get_thermo(handle, "pe");
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_DOUBLE_EQ(temp, 4.0 / 525.0);
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EXPECT_DOUBLE_EQ(pe, 1.0 / 16.0);
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::testing::internal::CaptureStdout();
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nlocal = lammps_extract_setting(handle, "nlocal");
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force = lammps_fix_external_get_force(handle, "ext");
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for (int i = 0; i < nlocal; ++i)
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force[i][0] = force[i][1] = force[i][2] = 6.0;
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lammps_fix_external_set_energy_global(handle, "ext", 1.0);
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lammps_command(handle, "run 5 post no");
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temp = lammps_get_thermo(handle, "temp");
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pe = lammps_get_thermo(handle, "pe");
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
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EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
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::testing::internal::CaptureStdout();
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lammps_close(handle);
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output = ::testing::internal::GetCapturedStdout();
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if (verbose) std::cout << output;
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}
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