ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

align tester sources with current state of other testers

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-02-24 17:31:09 -05:00
parent c45658f1c7
commit d81ca27e96
2 changed files with 40 additions and 70 deletions
Download Patch File Download Diff File Expand all files Collapse all files

55
unittest/force-styles/test_improper_style.cpp
View File

@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -24,10 +24,10 @@
#include "gtest/gtest.h"
#include "atom.h"
#include "improper.h"
#include "compute.h"
#include "fmt/format.h"
#include "force.h"
#include "improper.h"
#include "info.h"
#include "input.h"
#include "lammps.h"
@ -56,8 +56,6 @@ static void delete_file(const std::string &filename)
remove(filename.c_str());
};
// Clean auxilliary files generated during the test
// which are also useful for debugging failing tests
void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
delete_file(cfg.basename + ".restart");
@ -66,8 +64,6 @@ void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
delete lmp;
}
// Initialize LAMMPS
// with the certain arguments, test configuration and an optional flag for newton
LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
{
LAMMPS *lmp;
@ -80,7 +76,8 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
for (auto &prerequisite : cfg.prerequisites) {
std::string style = prerequisite.second;
// if the suffixed version of improper style is not available, don't test it
// this is a test for improper styles, so if the suffixed
// version is not available, there is no reason to test.
if (prerequisite.first == "improper") {
if (lmp->suffix_enable) {
style += "/";
@ -91,18 +88,15 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
if (!info->has_style(prerequisite.first, style)) ++nfail;
}
delete info;
// abort if prerequisites are not met
if (nfail > 0) {
cleanup_lammps(lmp, cfg);
return nullptr;
}
// utility lambdas to improve readability
// execute a single-line command
auto command = [&](const std::string &line) {
lmp->input->one(line.c_str());
};
// parse and execute all commands in a file
auto parse_input_script = [&](const std::string &filename) {
lmp->input->file(filename.c_str());
};
@ -133,7 +127,6 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
}
command("run 0 post no");
// auxilliary files for running and debugging tests
command("write_restart " + cfg.basename + ".restart");
command("write_data " + cfg.basename + ".data");
command("write_coeff " + cfg.basename + "-coeffs.in");
@ -141,7 +134,6 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
return lmp;
}
// Run a very short NVE simulation
void run_lammps(LAMMPS *lmp)
{
// utility lambda to improve readability
@ -150,7 +142,6 @@ void run_lammps(LAMMPS *lmp)
};
command("fix 1 all nve");
// just measure the relevant part of potential energy
command("compute pe all pe/atom improper");
command("compute sum all reduce sum c_pe");
command("thermo_style custom step temp pe press c_sum");
@ -158,8 +149,6 @@ void run_lammps(LAMMPS *lmp)
command("run 4 post no");
}
// Restart LAMMPS simulation
// to test "write_restart" and "read_restart" functions of improper styles
void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
// utility lambda to improve readability
@ -170,13 +159,10 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("clear");
command("read_restart " + cfg.basename + ".restart");
// add the improper style if it's not defined already in the restart file
if (!lmp->force->improper) {
command("improper_style " + cfg.improper_style);
}
// add the improper coefficients if hybrid style is used
// or somehow they aren't defined already in the restart file
if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) {
for (auto &improper_coeff : cfg.improper_coeff) {
command("improper_coeff " + improper_coeff);
@ -190,9 +176,6 @@ void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("run 0 post no");
}
// What's the purpose?
// Reads the input structure of atoms
// sets some essential variables
void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
{
// utility lambdas to improve readability
@ -203,7 +186,7 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
lmp->input->file(filename.c_str());
};
command("clear"); // clears everything except variables, log, echo
command("clear");
command("variable improper_style delete");
command("variable data_file delete");
command("variable newton_bond delete");
@ -228,6 +211,8 @@ void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
command("run 0 post no");
}
// re-generate yaml file with current settings.
void generate_yaml_file(const char *outfile, const TestConfig &config)
{
// initialize system geometry
@ -393,8 +378,8 @@ TEST(ImproperStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto improper = lmp->force->improper;
auto stress = improper->virial;
auto improper = lmp->force->improper;
auto stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -461,8 +446,8 @@ TEST(ImproperStyle, plain)
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
improper = lmp->force->improper;
stress = improper->virial;
improper = lmp->force->improper;
stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
@ -524,8 +509,8 @@ TEST(ImproperStyle, plain)
}
if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
improper = lmp->force->improper;
stress = improper->virial;
improper = lmp->force->improper;
stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -554,8 +539,8 @@ TEST(ImproperStyle, plain)
}
if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
improper = lmp->force->improper;
stress = improper->virial;
improper = lmp->force->improper;
stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
@ -578,7 +563,7 @@ TEST(ImproperStyle, omp)
{
if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
"-pk", "omp", "4", "-sf", "omp"};
"-pk", "omp", "4", "-sf", "omp"};
char **argv = (char **)args;
int argc = sizeof(args) / sizeof(char *);
@ -621,8 +606,8 @@ TEST(ImproperStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
auto improper = lmp->force->improper;
auto stress = improper->virial;
auto improper = lmp->force->improper;
auto stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
@ -693,8 +678,8 @@ TEST(ImproperStyle, omp)
}
if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
improper = lmp->force->improper;
stress = improper->virial;
improper = lmp->force->improper;
stress = improper->virial;
stats.reset();
EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);