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// unit tests for interfacing with fix external via the library interface
#include "library.h"
#include <cinttypes>
#include <string>
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include "test_main.h"
using ::testing::HasSubstr;
using ::testing::StartsWith;
extern "C" {
#ifdef LAMMPS_SMALLSMALL
typedef int32_t step_t;
typedef int32_t tag_t;
#elif LAMMPS_SMALLBIG
using step_t = int64_t;
using tag_t = int32_t;
#else
typedef int64_t step_t;
typedef int64_t tag_t;
#endif
static void callback(void *handle, step_t timestep, int nlocal, tag_t *, double **, double **f)
{
for (int i = 0; i < nlocal; ++i)
f[i][0] = f[i][1] = f[i][2] = (double)timestep;
double v[6] = {1.0, 1.0, 1.0, 0.0, 0.0, 0.0};
lammps_fix_external_set_virial_global(handle, "ext", v);
if (timestep < 10) {
lammps_fix_external_set_energy_global(handle, "ext", 0.5);
lammps_fix_external_set_vector(handle, "ext", 1, timestep);
lammps_fix_external_set_vector(handle, "ext", 3, 1.0);
lammps_fix_external_set_vector(handle, "ext", 4, -0.25);
} else {
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
lammps_fix_external_set_vector(handle, "ext", 2, timestep);
lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
}
auto *eatom = new double[nlocal];
auto **vatom = new double *[nlocal];
vatom[0] = new double[nlocal * 6];
eatom[0] = 0.0;
vatom[0][0] = vatom[0][1] = vatom[0][2] = vatom[0][3] = vatom[0][4] = vatom[0][5] = 0.0;
for (int i = 1; i < nlocal; ++i) {
eatom[i] = 0.1 * i;
vatom[i] = vatom[0] + 6 * i;
vatom[i][0] = vatom[i][1] = vatom[i][2] = 0.1;
vatom[i][3] = vatom[i][4] = vatom[i][5] = -0.2;
}
lammps_fix_external_set_energy_peratom(handle, "ext", eatom);
lammps_fix_external_set_virial_peratom(handle, "ext", vatom);
delete[] eatom;
delete[] vatom[0];
delete[] vatom;
}
}
TEST(lammps_external, callback)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, nullptr);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_commands_string(handle, "lattice sc 1.0\n"
"region box block -1 1 -1 1 -1 1\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"fix 1 all nve\n"
"fix ext all external pf/callback 5 1\n"
"compute eatm all pe/atom fix\n"
"compute vatm all stress/atom NULL fix\n"
"compute sum all reduce sum c_eatm c_vatm[*]\n"
"thermo_style custom step temp pe ke etotal press c_sum[*]\n"
"thermo 5\n"
"fix_modify ext energy yes virial yes\n");
lammps_fix_external_set_vector_length(handle, "ext", 6);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_set_fix_external_callback(handle, "ext", &callback, handle);
lammps_command(handle, "run 10 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
double val = 0.0;
double *valp;
for (int i = 0; i < 6; ++i) {
valp = (double *)lammps_extract_fix(handle, "ext", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, i, 0);
val += *valp;
lammps_free(valp);
}
auto *reduce =
(double *)lammps_extract_compute(handle, "sum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
EXPECT_DOUBLE_EQ(val, 15);
EXPECT_DOUBLE_EQ(reduce[0], 2.8);
EXPECT_DOUBLE_EQ(reduce[1], -0.7);
EXPECT_DOUBLE_EQ(reduce[2], -0.7);
EXPECT_DOUBLE_EQ(reduce[3], -0.7);
EXPECT_DOUBLE_EQ(reduce[4], 1.4);
EXPECT_DOUBLE_EQ(reduce[5], 1.4);
EXPECT_DOUBLE_EQ(reduce[6], 1.4);
double **fext =
(double **)lammps_extract_fix(handle, "ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY, 0, 0);
EXPECT_DOUBLE_EQ(fext[0][0], 10.0);
EXPECT_DOUBLE_EQ(fext[0][1], 10.0);
EXPECT_DOUBLE_EQ(fext[0][2], 10.0);
EXPECT_DOUBLE_EQ(fext[3][0], 10.0);
EXPECT_DOUBLE_EQ(fext[3][1], 10.0);
EXPECT_DOUBLE_EQ(fext[3][2], 10.0);
EXPECT_DOUBLE_EQ(fext[7][0], 10.0);
EXPECT_DOUBLE_EQ(fext[7][1], 10.0);
EXPECT_DOUBLE_EQ(fext[7][2], 10.0);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
TEST(lammps_external, array)
{
const char *args[] = {"liblammps", "-log", "none", "-nocite", nullptr};
char **argv = (char **)args;
int argc = (sizeof(args) / sizeof(char *)) - 1;
::testing::internal::CaptureStdout();
void *handle = lammps_open_no_mpi(argc, argv, nullptr);
std::string output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_commands_string(handle, "lattice sc 1.0\n"
"region box block -1 1 -1 1 -1 1\n"
"create_box 1 box\n"
"create_atoms 1 box\n"
"mass 1 1.0\n"
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"fix 1 all nve\n"
"fix ext all external pf/array 1\n"
"thermo 5\n");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
double **force = lammps_fix_external_get_force(handle, "ext");
int nlocal = lammps_extract_setting(handle, "nlocal");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 0.0;
lammps_fix_external_set_energy_global(handle, "ext", 0.5);
double v[6] = {0.5, 0.5, 0.5, 0.0, 0.0, 0.0};
lammps_fix_external_set_virial_global(handle, "ext", v);
lammps_command(handle, "run 5 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
double press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 4.0 / 525.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 16.0);
EXPECT_DOUBLE_EQ(press, 0.069166666666666668);
::testing::internal::CaptureStdout();
nlocal = lammps_extract_setting(handle, "nlocal");
force = lammps_fix_external_get_force(handle, "ext");
for (int i = 0; i < nlocal; ++i)
force[i][0] = force[i][1] = force[i][2] = 6.0;
lammps_fix_external_set_energy_global(handle, "ext", 1.0);
v[0] = v[1] = v[2] = 1.0;
v[3] = v[4] = v[5] = 0.0;
lammps_fix_external_set_virial_global(handle, "ext", v);
lammps_command(handle, "run 5 post no");
temp = lammps_get_thermo(handle, "temp");
pe = lammps_get_thermo(handle, "pe");
press = lammps_get_thermo(handle, "press");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
EXPECT_DOUBLE_EQ(temp, 1.0 / 30.0);
EXPECT_DOUBLE_EQ(pe, 1.0 / 8.0);
EXPECT_DOUBLE_EQ(press, 0.15416666666666667);
double **fext =
(double **)lammps_extract_fix(handle, "ext", LMP_STYLE_ATOM, LMP_TYPE_ARRAY, 0, 0);
EXPECT_DOUBLE_EQ(fext[0][0], 6.0);
EXPECT_DOUBLE_EQ(fext[0][1], 6.0);
EXPECT_DOUBLE_EQ(fext[0][2], 6.0);
EXPECT_DOUBLE_EQ(fext[3][0], 6.0);
EXPECT_DOUBLE_EQ(fext[3][1], 6.0);
EXPECT_DOUBLE_EQ(fext[3][2], 6.0);
EXPECT_DOUBLE_EQ(fext[7][0], 6.0);
EXPECT_DOUBLE_EQ(fext[7][1], 6.0);
EXPECT_DOUBLE_EQ(fext[7][2], 6.0);
::testing::internal::CaptureStdout();
lammps_close(handle);
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
}
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