reduce base precision as required when running tests with pppm and FFT_SINGLE (0461599d) · Commits · 郑智淋 / lammps

unittest/force-styles/CMakeLists.txt

+4 −1

Original line number	Diff line number	Diff line
		@@ -7,7 +7,7 @@ endif()

		set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
		add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
		target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
		target_compile_definitions(style_tests PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
		target_include_directories(style_tests PRIVATE ${LAMMPS_SOURCE_DIR})
		target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
		if(BUILD_MPI)
		@@ -32,6 +32,9 @@ add_test(NAME ErrorStats COMMAND test_error_stats)
		# pair style tester
		add_executable(pair_style pair_style.cpp)
		target_link_libraries(pair_style PRIVATE lammps style_tests)
		if(FFT_SINGLE)
		target_compile_definitions(pair_style PRIVATE -DFFT_SINGLE)
		endif()

		# tests for a molecular systems and related pair styles
		file(GLOB MOL_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/mol-pair-*.yaml)

unittest/force-styles/pair_style.cpp

+28 −6

Original line number	Diff line number	Diff line
		@@ -28,10 +28,12 @@
		#include "force.h"
		#include "info.h"
		#include "input.h"
		#include "kspace.h"
		#include "lammps.h"
		#include "modify.h"
		#include "pair.h"
		#include "universe.h"
		#include "utils.h"

		#include <cctype>
		#include <cstdio>
		@@ -375,6 +377,11 @@ TEST(PairStyle, plain)
		ASSERT_EQ(lmp->atom->natoms, nlocal);

		double epsilon = test_config.epsilon;
		// relax test precision when using pppm and single precision FFTs
		#if defined(FFT_SINGLE)
		if (lmp->force->kspace && lmp->force->kspace->compute_flag)
		if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
		#endif
		double **f = lmp->atom->f;
		tagint *tag = lmp->atom->tag;
		ErrorStats stats;
		@@ -647,6 +654,11 @@ TEST(PairStyle, omp)

		// relax error a bit for USER-OMP package
		double epsilon = 5.0 * test_config.epsilon;
		// relax test precision when using pppm and single precision FFTs
		#if defined(FFT_SINGLE)
		if (lmp->force->kspace && lmp->force->kspace->compute_flag)
		if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
		#endif
		double **f = lmp->atom->f;
		tagint *tag = lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;
		@@ -814,6 +826,11 @@ TEST(PairStyle, intel)

		// relax error a bit for USER-INTEL package
		double epsilon = 7.5 * test_config.epsilon;
		// relax test precision when using pppm and single precision FFTs
		#if defined(FFT_SINGLE)
		if (lmp->force->kspace && lmp->force->kspace->compute_flag)
		if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
		#endif

		// we need to relax the epsilon a LOT for tests using long-range
		// coulomb with tabulation. seems more like mixed precision or a bug
		@@ -933,6 +950,11 @@ TEST(PairStyle, opt)

		// relax error a bit for OPT package
		double epsilon = 2.0 * test_config.epsilon;
		// relax test precision when using pppm and single precision FFTs
		#if defined(FFT_SINGLE)
		if (lmp->force->kspace && lmp->force->kspace->compute_flag)
		if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
		#endif
		double **f = lmp->atom->f;
		tagint *tag = lmp->atom->tag;
		const std::vector<coord_t> &f_ref = test_config.init_forces;

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