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Merge branch 'lammps:develop' into fortran-expansion

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This commit is contained in:
hammondkd
2022-10-30 15:30:59 -05:00
committed by GitHub
parent d3ed99c7f8 e68b0b442e
commit 87590ad339
47 changed files with 2446 additions and 2586 deletions
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62
unittest/commands/test_compute_chunk.cpp
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@ -246,8 +246,8 @@ TEST_F(ComputeChunkTest, ChunkComputes)
command("compute trq all torque/chunk mols");
command("compute vcm all vcm/chunk mols");
command("fix hist1 all ave/time 1 1 1 c_ang[*] c_com[*] c_dip[*] c_gyr c_mom[*] c_omg[*] "
"c_trq[*] c_vcm[*] mode vector file all_chunk.dat format %15.8f");
command("fix hist2 all ave/time 1 1 1 c_tmp mode vector file vec_chunk.dat format %15.8f");
"c_trq[*] c_vcm[*] mode vector");
command("fix hist2 all ave/time 1 1 1 c_tmp mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
auto cang = get_array("ang");
@ -314,6 +314,64 @@ TEST_F(ComputeChunkTest, ChunkComputes)
EXPECT_NEAR(ctmp[4], -0.06062938, EPSILON);
EXPECT_NEAR(ctmp[5], -0.09219489, EPSILON);
}
TEST_F(ComputeChunkTest, ChunkSpreadGlobal)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("compute gyr all gyration/chunk mols");
command("compute spr all chunk/spread/atom mols c_gyr");
command("compute glb all global/atom c_mols c_gyr");
command("variable odd atom ((id+1)%2)+1");
command("compute odd all global/atom v_odd c_gyr");
command("fix ave all ave/atom 1 1 1 c_spr c_glb c_odd");
command("run 0 post no");
END_HIDE_OUTPUT();
const int natoms = lammps_get_natoms(lmp);
auto cgyr = get_vector("gyr");
auto cspr = get_peratom("spr");
auto cglb = get_peratom("glb");
auto codd = get_peratom("odd");
auto ctag = get_peratom("tags");
for (int i = 0; i < natoms; ++i) {
EXPECT_EQ(cspr[i], cgyr[chunkmol[(int)ctag[i]] - 1]);
EXPECT_EQ(cglb[i], cgyr[chunkmol[(int)ctag[i]] - 1]);
EXPECT_EQ(codd[i], cgyr[(((int)ctag[i] + 1) % 2)]);
}
}
TEST_F(ComputeChunkTest, ChunkReduce)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("compute prp all property/chunk mols count");
command("variable one atom 1");
command("compute red all reduce/chunk mols sum v_one");
command("fix ave all ave/time 1 1 1 c_prp c_red mode vector");
command("run 0 post no");
END_HIDE_OUTPUT();
const int nchunks = get_scalar("mols");
auto cprp = get_vector("prp");
auto cred = get_vector("red");
for (int i = 0; i < nchunks; ++i)
EXPECT_EQ(cprp[i], cred[i]);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)