From 87c96aeeb1aa079ba18086f5521339fb2a71edfa Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 5 Mar 2022 10:07:54 -0500 Subject: [PATCH] add tests for more compute styles --- unittest/commands/test_compute_global.cpp | 162 ++++++++++++++++++++-- 1 file changed, 148 insertions(+), 14 deletions(-) diff --git a/unittest/commands/test_compute_global.cpp b/unittest/commands/test_compute_global.cpp index 2b8f86d4ce..1c9be99ba4 100644 --- a/unittest/commands/test_compute_global.cpp +++ b/unittest/commands/test_compute_global.cpp @@ -44,6 +44,7 @@ protected: command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\""); command("include \"${input_dir}/in.fourmol\""); command("group allwater molecule 3:6"); + command("region half block 0.0 INF INF INF INF INF"); END_HIDE_OUTPUT(); } } @@ -57,6 +58,11 @@ protected: { 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) @@ -65,25 +71,29 @@ TEST_F(ComputeGlobalTest, Energy) int has_tally = lammps_config_has_package("TALLY"); 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 ke2 allwater ke"); command("compute pe1 all pe"); command("compute pe2 all pe bond"); 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) { command("compute pe4 all pe/tally allwater"); command("compute pe5 all pe/mol/tally all"); 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("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("thermo_style custom " + thermo_style); command("run 0 post no"); END_HIDE_OUTPUT(); @@ -92,6 +102,30 @@ TEST_F(ComputeGlobalTest, Energy) EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241); EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286); 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) { EXPECT_DOUBLE_EQ(get_scalar("pe4"), 15425.840923850392); @@ -102,6 +136,13 @@ TEST_F(ComputeGlobalTest, Energy) 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: Compute pe must use group all.*", command("compute pe allwater pe");); TEST_FAILURE(".*ERROR: Illegal compute command.*", command("compute pe potential");); @@ -110,19 +151,31 @@ TEST_F(ComputeGlobalTest, Energy) TEST_F(ComputeGlobalTest, Geometry) { if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP(); + int has_extra = lammps_config_has_package("EXTRA-COMPUTE"); 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 com2 allwater com"); command("compute mu1 all dipole"); command("compute mu2 allwater dipole geometry "); command("compute rg1 all gyration"); command("compute rg2 allwater gyration"); - 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("thermo_style custom c_com1[*] c_com2[*] c_mu1 c_mu2"); + std::string thermo_style = "c_com1[*] c_com2[*] c_rg1[*] c_rg2[*]"; + + if (has_extra) { + command("compute mom1 all momentum"); + 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"); END_HIDE_OUTPUT(); @@ -139,6 +192,7 @@ TEST_F(ComputeGlobalTest, Geometry) EXPECT_DOUBLE_EQ(com2[0], 1.7850913321989679); EXPECT_DOUBLE_EQ(com2[1], -0.45168408952146238); EXPECT_DOUBLE_EQ(com2[2], -0.60215022088294912); + EXPECT_DOUBLE_EQ(get_scalar("mu1"), 1.8335537504770163); EXPECT_DOUBLE_EQ(get_scalar("mu2"), 1.7849382239204072); 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[1], 1.153516133030746); EXPECT_DOUBLE_EQ(mu2[2], -1.3618135814069394); + EXPECT_DOUBLE_EQ(get_scalar("rg1"), 3.8495643473797196); EXPECT_DOUBLE_EQ(get_scalar("rg2"), 5.4558163385611342); 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[4], -5.0315240817290841); 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