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add tests for more compute styles

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This commit is contained in:
Axel Kohlmeyer
2022-03-05 10:07:54 -05:00
parent b94995cf5b
commit 87c96aeeb1
1 changed files with 148 additions and 14 deletions
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162
unittest/commands/test_compute_global.cpp
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@ -44,6 +44,7 @@ protected:
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\""); command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\""); command("include \"${input_dir}/in.fourmol\"");
command("group allwater molecule 3:6"); command("group allwater molecule 3:6");
command("region half block 0.0 INF INF INF INF INF");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
} }
} }
@ -57,6 +58,11 @@ protected:
{ {
return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR); return (double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR);
} }
double **get_array(const char *id)
{
return (double **)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_ARRAY);
}
}; };
TEST_F(ComputeGlobalTest, Energy) TEST_F(ComputeGlobalTest, Energy)
@ -65,25 +71,29 @@ TEST_F(ComputeGlobalTest, Energy)
int has_tally = lammps_config_has_package("TALLY"); int has_tally = lammps_config_has_package("TALLY");
BEGIN_HIDE_OUTPUT(); 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 ke1 all ke"); command("compute ke1 all ke");
command("compute ke2 allwater ke"); command("compute ke2 allwater ke");
command("compute pe1 all pe"); command("compute pe1 all pe");
command("compute pe2 all pe bond"); command("compute pe2 all pe bond");
command("compute pe3 all pe angle dihedral"); command("compute pe3 all pe angle dihedral");
command("compute pr1 all pressure thermo_temp");
command("compute pr2 all pressure NULL virial");
command("compute pr3 all pressure NULL angle dihedral");
std::string thermo_style = "c_ke1 c_ke2 c_pe1 c_pe2 c_pe3 c_pr1 c_pr2 c_pr3";
if (has_tally) { if (has_tally) {
command("compute pe4 all pe/tally allwater"); command("compute pe4 all pe/tally allwater");
command("compute pe5 all pe/mol/tally all"); command("compute pe5 all pe/mol/tally all");
command("compute pe6 all pe pair"); command("compute pe6 all pe pair");
thermo_style += " c_pe4 c_pe5[*]";
} }
command("pair_style lj/cut/coul/cut 10.0");
command("pair_coeff * * 0.01 3.0"); command("thermo_style custom " + thermo_style);
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
if (has_tally) {
command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3 c_pe4 c_pe5[*]");
} else {
command("thermo_style custom c_ke1 c_ke2 c_pe1 c_pe2 c_pe3");
}
command("run 0 post no"); command("run 0 post no");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
@ -92,6 +102,30 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241); EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241);
EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286); EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286);
EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0); EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0);
EXPECT_DOUBLE_EQ(get_scalar("pr1"), 1956948.4735454607);
EXPECT_DOUBLE_EQ(get_scalar("pr2"), 1956916.7725807722);
EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0);
auto pr1 = get_vector("pr1");
auto pr2 = get_vector("pr2");
auto pr3 = get_vector("pr3");
EXPECT_DOUBLE_EQ(pr1[0], 2150600.9207200543);
EXPECT_DOUBLE_EQ(pr1[1], 1466949.7512112649);
EXPECT_DOUBLE_EQ(pr1[2], 2253294.7487050635);
EXPECT_DOUBLE_EQ(pr1[3], 856643.16926486336);
EXPECT_DOUBLE_EQ(pr1[4], 692710.86929464422);
EXPECT_DOUBLE_EQ(pr1[5], -44403.909298603547);
EXPECT_DOUBLE_EQ(pr2[0], 2150575.6989334146);
EXPECT_DOUBLE_EQ(pr2[1], 1466911.3911461537);
EXPECT_DOUBLE_EQ(pr2[2], 2253263.2276627473);
EXPECT_DOUBLE_EQ(pr2[3], 856632.34707690508);
EXPECT_DOUBLE_EQ(pr2[4], 692712.89222328411);
EXPECT_DOUBLE_EQ(pr2[5], -44399.277068014424);
EXPECT_DOUBLE_EQ(pr3[0], 0.0);
EXPECT_DOUBLE_EQ(pr3[1], 0.0);
EXPECT_DOUBLE_EQ(pr3[2], 0.0);
EXPECT_DOUBLE_EQ(pr3[3], 0.0);
EXPECT_DOUBLE_EQ(pr3[4], 0.0);
EXPECT_DOUBLE_EQ(pr3[5], 0.0);
if (has_tally) { if (has_tally) {
EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392); EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392);
@ -102,6 +136,13 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257); EXPECT_DOUBLE_EQ(pe5[3], -31.557101160514257);
} }
TEST_FAILURE(".*ERROR: Compute pressure must use group all.*",
command("compute pr5 allwater pressure thermo_temp"););
TEST_FAILURE(".*ERROR: Compute pressure requires temperature ID to include kinetic energy.*",
command("compute pr5 all pressure NULL"););
TEST_FAILURE(".*ERROR: Could not find compute pressure temperature ID",
command("compute pr5 all pressure xxx"););
TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe");); TEST_FAILURE(".*ERROR: Reuse of compute ID 'pe2'.*", command("compute pe2 all pe"););
TEST_FAILURE(".*ERROR: Compute pe must use group all.*", command("compute pe allwater pe");); TEST_FAILURE(".*ERROR: Compute pe must use group all.*", command("compute pe allwater pe"););
TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential");); TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential"););
@ -110,19 +151,31 @@ TEST_F(ComputeGlobalTest, Energy)
TEST_F(ComputeGlobalTest, Geometry) TEST_F(ComputeGlobalTest, Geometry)
{ {
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
int has_extra = lammps_config_has_package("EXTRA-COMPUTE");
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("compute com1 all com"); command("compute com1 all com");
command("compute com2 allwater com"); command("compute com2 allwater com");
command("compute mu1 all dipole"); command("compute mu1 all dipole");
command("compute mu2 allwater dipole geometry "); command("compute mu2 allwater dipole geometry ");
command("compute rg1 all gyration"); command("compute rg1 all gyration");
command("compute rg2 allwater gyration"); command("compute rg2 allwater gyration");
command("pair_style lj/cut 10.0"); std::string thermo_style = "c_com1[*] c_com2[*] c_rg1[*] c_rg2[*]";
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic"); if (has_extra) {
command("bond_coeff * 100.0 1.5"); command("compute mom1 all momentum");
command("thermo_style custom c_com1[*] c_com2[*] c_mu1 c_mu2"); command("compute mom2 allwater momentum");
command("compute mop1 all stress/mop x 0.0 total");
command("compute mop2 all stress/mop/profile z lower 0.5 kin conf");
thermo_style += " c_mu1 c_mu2 c_mop1[*] c_mop2[1][1]";
}
command("thermo_style custom " + thermo_style);
command("run 0 post no"); command("run 0 post no");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
@ -139,6 +192,7 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679); EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679);
EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238); EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238);
EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912); EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912);
EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163); EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163);
EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072); EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072);
EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729); EXPECT_DOUBLE_EQ(mu1[0], 0.41613191281297729);
@ -147,6 +201,7 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768); EXPECT_DOUBLE_EQ(mu2[0], -0.029474795088977768);
EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746); EXPECT_DOUBLE_EQ(mu2[1], 1.153516133030746);
EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394); EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394);
EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196); EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196);
EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342); EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342);
EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752); EXPECT_DOUBLE_EQ(rg1[0], 3.6747807397432752);
@ -161,6 +216,85 @@ TEST_F(ComputeGlobalTest, Geometry)
EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486); EXPECT_DOUBLE_EQ(rg2[3], 1.2965604701522486);
EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841); EXPECT_DOUBLE_EQ(rg2[4], -5.0315240817290841);
EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141); EXPECT_DOUBLE_EQ(rg2[5], 1.1103378503822141);
if (has_extra) {
auto mom1 = get_vector("mom1");
auto mom2 = get_vector("mom2");
auto mop1 = get_vector("mop1");
auto mop2 = get_array("mop2");
EXPECT_DOUBLE_EQ(mom1[0], 0.0054219056685341164);
EXPECT_DOUBLE_EQ(mom1[1], -0.054897225112275558);
EXPECT_DOUBLE_EQ(mom1[2], 0.059097392692385661);
EXPECT_DOUBLE_EQ(mom2[0], -0.022332069630161717);
EXPECT_DOUBLE_EQ(mom2[1], -0.056896553865696115);
EXPECT_DOUBLE_EQ(mom2[2], 0.069179891052881484);
EXPECT_DOUBLE_EQ(mop1[0], 3522311.3572200728);
EXPECT_DOUBLE_EQ(mop1[1], 2871104.9055934539);
EXPECT_DOUBLE_EQ(mop1[2], -4136077.5224247416);
EXPECT_DOUBLE_EQ(mop2[0][0], -8.0869239999999998);
EXPECT_DOUBLE_EQ(mop2[0][1], 0.0);
EXPECT_DOUBLE_EQ(mop2[0][2], 0.0);
EXPECT_DOUBLE_EQ(mop2[1][0], -7.5869239999999998);
EXPECT_DOUBLE_EQ(mop2[1][1], 0.0);
EXPECT_DOUBLE_EQ(mop2[1][2], 0.0);
}
}
TEST_F(ComputeGlobalTest, Reduction)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
BEGIN_HIDE_OUTPUT();
command("pair_style lj/cut 10.0");
command("pair_coeff * * 0.01 3.0");
command("bond_style harmonic");
command("bond_coeff * 100.0 1.5");
command("variable v atom sqrt(vx*vx+vy*vy+vz*vz)");
command("variable id atom id");
command("fix chg all store/state 0 q");
command("compute ke all ke/atom");
command("compute min allwater reduce min x fx v_v");
command("compute chg all reduce max f_chg");
command("compute max all reduce max y fy v_v");
command("compute ave all reduce/region half ave z fz v_v");
command("compute sum allwater reduce/region half sum vx vy vz");
command("compute rep all reduce max v_id v_v v_id y replace 1 2 replace 3 4");
std::string thermo_style = "c_min[*] c_chg c_max[*] c_sum[*] c_ave[*] c_rep[*]";
command("thermo_style custom " + thermo_style);
command("run 0 post no");
END_HIDE_OUTPUT();
auto min = get_vector("min");
auto max = get_vector("max");
auto sum = get_vector("sum");
auto ave = get_vector("ave");
auto rep = get_vector("rep");
EXPECT_DOUBLE_EQ(get_scalar("chg"), 0.51000000000000001);
EXPECT_DOUBLE_EQ(min[0], -2.7406520384725965);
EXPECT_DOUBLE_EQ(min[1], -20385.448391361348);
EXPECT_DOUBLE_EQ(min[2], 0.00071995632406981081);
EXPECT_DOUBLE_EQ(max[0], 4.0120175892854135);
EXPECT_DOUBLE_EQ(max[1], 21193.39005673242);
EXPECT_DOUBLE_EQ(max[2], 0.0072167889062371513);
EXPECT_DOUBLE_EQ(sum[0], 0.0021436162503408024);
EXPECT_DOUBLE_EQ(sum[1], -0.013760203913131267);
EXPECT_DOUBLE_EQ(sum[2], 0.017517003988402391);
EXPECT_DOUBLE_EQ(ave[0], -1.3013763067943667);
EXPECT_DOUBLE_EQ(ave[1], -619.60864441905312);
EXPECT_DOUBLE_EQ(ave[2], 0.0035263629500884397);
// index of max v_v
EXPECT_DOUBLE_EQ(rep[0], 20);
EXPECT_DOUBLE_EQ(rep[1], max[2]);
// index of max y
EXPECT_DOUBLE_EQ(rep[2], 26);
EXPECT_DOUBLE_EQ(rep[3], max[0]);
} }
} // namespace LAMMPS_NS } // namespace LAMMPS_NS