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12135bac770ecc591b05a31ad437a72038553b14
lammps/unittest/commands/test_compute_global.cpp
Axel Kohlmeyer 12135bac77 add unit tests for compute count/type
2023-05-02 10:22:37 -04:00

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "../testing/core.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "library.h"
#include "utils.h"
#include "gmock/gmock.h"
#include "gtest/gtest.h"
#include <cstdio>
#include <mpi.h>
// whether to print verbose output (i.e. not capturing LAMMPS screen output).
bool verbose = false;
namespace LAMMPS_NS {
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
class ComputeGlobalTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ComputeGlobalTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
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();
}
}
double get_scalar(const char *id)
{
return *(double *)lammps_extract_compute(lmp, id, LMP_STYLE_GLOBAL, LMP_TYPE_SCALAR);
}
double *get_vector(const char *id)
{
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)
{
if (lammps_get_natoms(lmp) == 0.0) GTEST_SKIP();
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("thermo_style custom " + thermo_style);
command("run 0 post no");
END_HIDE_OUTPUT();
EXPECT_DOUBLE_EQ(get_scalar("ke1"), 2.3405256449146168);
EXPECT_DOUBLE_EQ(get_scalar("ke2"), 1.192924237073665);
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_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.000000005);
EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.000000005);
EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0);
auto pr1 = get_vector("pr1");
auto pr2 = get_vector("pr2");
auto pr3 = get_vector("pr3");
EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.000000005);
EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.000000005);
EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.000000005);
EXPECT_NEAR(pr1[3], 856643.16926486336, 0.000000005);
EXPECT_NEAR(pr1[4], 692710.86929464422, 0.000000005);
EXPECT_NEAR(pr1[5], -44403.909298603547, 0.000000005);
EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.000000005);
EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.000000005);
EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.000000005);
EXPECT_NEAR(pr2[3], 856632.34707690508, 0.000000005);
EXPECT_NEAR(pr2[4], 692712.89222328411, 0.000000005);
EXPECT_NEAR(pr2[5], -44399.277068014424, 0.000000005);
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_NEAR(get_scalar("pe4"), 15425.840923850392, 0.000000005);
auto pe5 = get_vector("pe5");
EXPECT_NEAR(pe5[0], 23803.966677151559, 0.000000005);
EXPECT_NEAR(pe5[1], -94.210004432380643, 0.000000005);
EXPECT_NEAR(pe5[2], 115.58040355478101, 0.000000005);
EXPECT_NEAR(pe5[3], -31.557101160514257, 0.000000005);
}
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"););
}
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");
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();
auto com1 = get_vector("com1");
auto com2 = get_vector("com2");
auto mu1 = get_vector("mu1");
auto mu2 = get_vector("mu2");
auto rg1 = get_vector("rg1");
auto rg2 = get_vector("rg2");
EXPECT_NEAR(com1[0], 1.4300952724948282, 0.0000000005);
EXPECT_NEAR(com1[1], -0.29759806705328351, 0.0000000005);
EXPECT_NEAR(com1[2], -0.7245120195899285, 0.0000000005);
EXPECT_NEAR(com2[0], 1.7850913321989679, 0.0000000005);
EXPECT_NEAR(com2[1], -0.45168408952146238, 0.0000000005);
EXPECT_NEAR(com2[2], -0.60215022088294912, 0.0000000005);
EXPECT_NEAR(get_scalar("mu1"), 1.8335537504770163, 0.0000000005);
EXPECT_NEAR(get_scalar("mu2"), 1.7849382239204072, 0.0000000005);
EXPECT_NEAR(mu1[0], 0.41613191281297729, 0.0000000005);
EXPECT_NEAR(mu1[1], 1.0056523085627747, 0.0000000005);
EXPECT_NEAR(mu1[2], -1.4756073398127658, 0.0000000005);
EXPECT_NEAR(mu2[0], -0.029474795088977768, 0.0000000005);
EXPECT_NEAR(mu2[1], 1.153516133030746, 0.0000000005);
EXPECT_NEAR(mu2[2], -1.3618135814069394, 0.0000000005);
EXPECT_NEAR(get_scalar("rg1"), 3.8495643473797196, 0.0000000005);
EXPECT_NEAR(get_scalar("rg2"), 5.4558163385611342, 0.0000000005);
EXPECT_NEAR(rg1[0], 3.6747807397432752, 0.0000000005);
EXPECT_NEAR(rg1[1], 6.5440303159316278, 0.0000000005);
EXPECT_NEAR(rg1[2], 4.6003346089421457, 0.0000000005);
EXPECT_NEAR(rg1[3], -0.4639249501367636, 0.0000000005);
EXPECT_NEAR(rg1[4], -1.8859032304357459, 0.0000000005);
EXPECT_NEAR(rg1[5], 0.2339161878440186, 0.0000000005);
EXPECT_NEAR(rg2[0], 6.2582260148310143, 0.0000000005);
EXPECT_NEAR(rg2[1], 13.353763805454184, 0.0000000005);
EXPECT_NEAR(rg2[2], 10.153942099825425, 0.0000000005);
EXPECT_NEAR(rg2[3], 1.2965604701522486, 0.0000000005);
EXPECT_NEAR(rg2[4], -5.0315240817290841, 0.0000000005);
EXPECT_NEAR(rg2[5], 1.1103378503822141, 0.0000000005);
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]);
}
TEST_F(ComputeGlobalTest, Counts)
{
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 t1 atom type==1");
command("variable t2 atom type==2");
command("variable t3 atom type==3");
command("variable t4 atom type==4");
command("variable t5 atom type==5");
command("compute asum all reduce sum v_t1 v_t2 v_t3 v_t4 v_t5");
command("compute acnt all count/type atom");
command("compute bcnt all count/type bond");
command("thermo_style custom c_asum[*] c_acnt[*]");
command("run 0 post no");
END_HIDE_OUTPUT();
auto asum = get_vector("asum");
auto acnt = get_vector("acnt");
auto bcnt = get_vector("bcnt");
auto bbrk = get_scalar("bcnt");
EXPECT_DOUBLE_EQ(bbrk, 0.0);
EXPECT_DOUBLE_EQ(asum[0], acnt[0]);
EXPECT_DOUBLE_EQ(asum[1], acnt[1]);
EXPECT_DOUBLE_EQ(asum[2], acnt[2]);
EXPECT_DOUBLE_EQ(asum[3], acnt[3]);
EXPECT_DOUBLE_EQ(asum[4], acnt[4]);
EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0);
EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
BEGIN_HIDE_OUTPUT();
command("delete_bonds all bond 3");
command("run 0 post no");
END_HIDE_OUTPUT();
EXPECT_DOUBLE_EQ(bbrk, 0.0); // should be 3
EXPECT_DOUBLE_EQ(bcnt[0], 3.0);
EXPECT_DOUBLE_EQ(bcnt[1], 6.0);
EXPECT_DOUBLE_EQ(bcnt[2], 3.0); // should be 0
EXPECT_DOUBLE_EQ(bcnt[3], 2.0);
EXPECT_DOUBLE_EQ(bcnt[4], 10.0);
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)
{
MPI_Init(&argc, &argv);
::testing::InitGoogleMock(&argc, argv);
if (LAMMPS_NS::platform::mpi_vendor() == "Open MPI" && !Info::has_exceptions())
std::cout << "Warning: using OpenMPI without exceptions. Death tests will be skipped\n";
// handle arguments passed via environment variable
if (const char *var = getenv("TEST_ARGS")) {
std::vector<std::string> env = LAMMPS_NS::utils::split_words(var);
for (auto arg : env) {
if (arg == "-v") {
verbose = true;
}
}
}
if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
int rv = RUN_ALL_TESTS();
MPI_Finalize();
return rv;
}
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