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add tests for per-atom values, global energy with pf/array mode

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This commit is contained in:
Axel Kohlmeyer
2021-07-19 00:29:27 -04:00
parent 8460d67eb2
commit 1c4e8aba12
2 changed files with 47 additions and 8 deletions
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45
unittest/c-library/test_library_external.cpp
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@ -24,7 +24,7 @@ typedef int32_t tag_t;
typedef int64_t step_t;
typedef int64_t tag_t;
#endif
static void callback_one(void *handle, step_t timestep, int nlocal, tag_t *, double **, double **f)
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;
@ -42,6 +42,23 @@ static void callback_one(void *handle, step_t timestep, int nlocal, tag_t *, dou
lammps_fix_external_set_vector(handle, "ext", 5, -1.0);
lammps_fix_external_set_vector(handle, "ext", 6, 0.25);
}
double *eatom = new double[nlocal];
double **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;
}
}
@ -67,7 +84,10 @@ TEST(lammps_external, callback)
"velocity all set 0.1 0.0 -0.1\n"
"fix 1 all nve\n"
"fix ext all external pf/callback 5 1\n"
"thermo_style custom step temp pe ke etotal press\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);
@ -75,7 +95,7 @@ TEST(lammps_external, callback)
if (verbose) std::cout << output;
::testing::internal::CaptureStdout();
lammps_set_fix_external_callback(handle, "ext", &callback_one, handle);
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");
@ -87,12 +107,21 @@ TEST(lammps_external, callback)
val += *valp;
lammps_free(valp);
}
double *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);
::testing::internal::CaptureStdout();
lammps_close(handle);
@ -120,9 +149,9 @@ TEST(lammps_external, array)
"pair_style zero 0.1\n"
"pair_coeff 1 1\n"
"velocity all set 0.1 0.0 -0.1\n"
"thermo 5\n"
"fix 1 all nve\n"
"fix ext all external pf/array 1\n");
"fix ext all external pf/array 1\n"
"thermo 5\n");
output = ::testing::internal::GetCapturedStdout();
if (verbose) std::cout << output;
@ -132,22 +161,28 @@ TEST(lammps_external, array)
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);
lammps_command(handle, "run 5 post no");
double temp = lammps_get_thermo(handle, "temp");
double pe = lammps_get_thermo(handle, "pe");
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);
::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);
lammps_command(handle, "run 5 post no");
temp = lammps_get_thermo(handle, "temp");
pe = lammps_get_thermo(handle, "pe");
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);
::testing::internal::CaptureStdout();
lammps_close(handle);