ACLOCAL_AMFLAGS = -I m4 AM_CFLAGS = -O2 -funroll-loops -Wall SUBDIRS = DIST_SUBDIRS = EXTRA_DIST = data environ tools # sPuReMD if BUILD_S_OMP lib_LTLIBRARIES = sPuReMD/lib/libspuremd.la sPuReMD_lib_libspuremd_la_SOURCES = sPuReMD/src/allocate.c \ sPuReMD/src/allocate.h \ sPuReMD/src/analyze.c \ sPuReMD/src/analyze.h \ sPuReMD/src/bond_orders.c \ sPuReMD/src/bond_orders.h \ sPuReMD/src/bonds.c \ sPuReMD/src/bonds.h \ sPuReMD/src/box.c \ sPuReMD/src/box.h \ sPuReMD/src/charges.c \ sPuReMD/src/charges.h \ sPuReMD/src/control.c \ sPuReMD/src/control.h \ sPuReMD/src/ffield.c \ sPuReMD/src/ffield.h \ sPuReMD/src/forces.c \ sPuReMD/src/forces.h \ sPuReMD/src/hydrogen_bonds.c \ sPuReMD/src/hydrogen_bonds.h \ sPuReMD/src/geo_tools.c \ sPuReMD/src/geo_tools.h \ sPuReMD/src/grid.c \ sPuReMD/src/grid.h \ sPuReMD/src/init_md.c \ sPuReMD/src/init_md.h \ sPuReMD/src/io_tools.c \ sPuReMD/src/io_tools.h \ sPuReMD/src/integrate.c \ sPuReMD/src/integrate.h \ sPuReMD/src/lin_alg.c \ sPuReMD/src/lin_alg.h \ sPuReMD/src/list.c \ sPuReMD/src/list.h \ sPuReMD/src/lookup.c \ sPuReMD/src/lookup.h \ sPuReMD/src/multi_body.c \ sPuReMD/src/multi_body.h \ sPuReMD/src/neighbors.c \ sPuReMD/src/neighbors.h \ sPuReMD/src/nonbonded.c \ sPuReMD/src/nonbonded.h \ sPuReMD/src/random.c \ sPuReMD/src/random.h \ sPuReMD/src/reax_types.h \ sPuReMD/src/reset_tools.c \ sPuReMD/src/reset_tools.h \ sPuReMD/src/restart.c \ sPuReMD/src/restart.h \ sPuReMD/src/spuremd.c \ sPuReMD/src/spuremd.h \ sPuReMD/src/system_props.c \ sPuReMD/src/system_props.h \ sPuReMD/src/torsion_angles.c \ sPuReMD/src/torsion_angles.h \ sPuReMD/src/tool_box.c \ sPuReMD/src/tool_box.h \ sPuReMD/src/traj.c \ sPuReMD/src/traj.h \ sPuReMD/src/valence_angles.c \ sPuReMD/src/valence_angles.h \ sPuReMD/src/vector.c \ sPuReMD/src/vector.h sPuReMD_lib_libspuremd_la_CFLAGS = @DFT_CFLAGS@ @CFLAGS_EXTRA@ @OMP_CFLAGS@ sPuReMD_lib_libspuremd_la_CPPFLAGS = -I sPuReMD/src @CPPFLAGS_EXTRA@ sPuReMD_lib_libspuremd_la_LDFLAGS = -version-info 1:0:0 sPuReMD_lib_libspuremd_la_LIBADD = @OMP_LIBS@ @Z_LIBS@ @L_LIBS@ @T_LIBS@ @G_LIBS@ bin_PROGRAMS = sPuReMD/bin/spuremd sPuReMD_bin_spuremd_SOURCES = sPuReMD/src/driver.c sPuReMD_bin_spuremd_CFLAGS = @DFT_CFLAGS@ @CFLAGS_EXTRA@ @OMP_CFLAGS@ sPuReMD_bin_spuremd_CPPFLAGS = -I sPuReMD/src @CPPFLAGS_EXTRA@ sPuReMD_bin_spuremd_LDADD = sPuReMD/lib/libspuremd.la @OMP_LIBS@ @Z_LIBS@ @L_LIBS@ @T_LIBS@ @G_LIBS@ check_PROGRAMS = TESTS = if BUILD_TEST check_PROGRAMS += sPuReMD/tests/test_spuremd check_PROGRAMS += sPuReMD/tests/test_lin_alg check_PROGRAMS += sPuReMD/tests/test_vector TESTS += $(check_PROGRAMS) sPuReMD_tests_test_spuremd_SOURCES = sPuReMD/tests/test_spuremd.cpp sPuReMD_tests_test_spuremd_CPPFLAGS = -I sPuReMD/src $(GTEST_CPPFLAGS) sPuReMD_tests_test_spuremd_CXXFLAGS = $(GTEST_CXXFLAGS) sPuReMD_tests_test_spuremd_LDFLAGS = $(GTEST_LDFLAGS) $(GTEST_LIBS) sPuReMD_tests_test_spuremd_LDADD = sPuReMD/lib/libspuremd.la -lgtest sPuReMD_tests_test_lin_alg_SOURCES = sPuReMD/tests/test_lin_alg.cpp sPuReMD_tests_test_lin_alg_CPPFLAGS = -I sPuReMD/src $(GTEST_CPPFLAGS) sPuReMD_tests_test_lin_alg_CXXFLAGS = $(GTEST_CXXFLAGS) sPuReMD_tests_test_lin_alg_LDFLAGS = $(GTEST_LDFLAGS) $(GTEST_LIBS) sPuReMD_tests_test_lin_alg_LDADD = -lgtest sPuReMD_tests_test_vector_SOURCES = sPuReMD/tests/test_vector.cpp sPuReMD_tests_test_vector_CPPFLAGS = -I sPuReMD/src $(GTEST_CPPFLAGS) sPuReMD_tests_test_vector_CXXFLAGS = $(GTEST_CXXFLAGS) sPuReMD_tests_test_vector_LDFLAGS = $(GTEST_LDFLAGS) $(GTEST_LIBS) sPuReMD_tests_test_vector_LDADD = -lgtest endif endif if BUILD_MPI bin_PROGRAMS = PuReMD/bin/puremd PuReMD_bin_puremd_SOURCES = PuReMD/src/allocate.c \ PuReMD/src/allocate.h \ PuReMD/src/analyze.c \ PuReMD/src/analyze.h \ PuReMD/src/basic_comm.c \ PuReMD/src/basic_comm.h \ PuReMD/src/bond_orders.c \ PuReMD/src/bond_orders.h \ PuReMD/src/bonds.c \ PuReMD/src/bonds.h \ PuReMD/src/box.c \ PuReMD/src/box.h \ PuReMD/src/charges.c \ PuReMD/src/charges.h \ PuReMD/src/comm_tools.c \ PuReMD/src/comm_tools.h \ PuReMD/src/control.c \ PuReMD/src/control.h \ PuReMD/src/ffield.c \ PuReMD/src/ffield.h \ PuReMD/src/forces.c \ PuReMD/src/forces.h \ PuReMD/src/geo_tools.c \ PuReMD/src/geo_tools.h \ PuReMD/src/grid.c \ PuReMD/src/grid.h \ PuReMD/src/hydrogen_bonds.c \ PuReMD/src/hydrogen_bonds.h \ PuReMD/src/init_md.c \ PuReMD/src/init_md.h \ PuReMD/src/integrate.c \ PuReMD/src/integrate.h \ PuReMD/src/io_tools.c \ PuReMD/src/io_tools.h \ PuReMD/src/linear_solvers.c \ PuReMD/src/linear_solvers.h \ PuReMD/src/list.c \ PuReMD/src/list.h \ PuReMD/src/lookup.c \ PuReMD/src/lookup.h \ PuReMD/src/multi_body.c \ PuReMD/src/multi_body.h \ PuReMD/src/neighbors.c \ PuReMD/src/neighbors.h \ PuReMD/src/nonbonded.c \ PuReMD/src/nonbonded.h \ PuReMD/src/parallelreax.c \ PuReMD/src/random.c \ PuReMD/src/random.h \ PuReMD/src/reax_types.h \ PuReMD/src/reset_tools.c \ PuReMD/src/reset_tools.h \ PuReMD/src/restart.c \ PuReMD/src/restart.h \ PuReMD/src/system_props.c \ PuReMD/src/system_props.h \ PuReMD/src/tool_box.c \ PuReMD/src/tool_box.h \ PuReMD/src/torsion_angles.c \ PuReMD/src/torsion_angles.h \ PuReMD/src/traj.c \ PuReMD/src/traj.h \ PuReMD/src/valence_angles.c \ PuReMD/src/valence_angles.h \ PuReMD/src/vector.c \ PuReMD/src/vector.h PuReMD_bin_puremd_CFLAGS = @DFT_CFLAGS@ @CFLAGS_EXTRA@ @M_CFLAGS@ PuReMD_bin_puremd_CPPFLAGS = -I PuReMD/src @CPPFLAGS_EXTRA@ PuReMD_bin_puremd_LDADD = @M_LIBS@ @L_LIBS@ endif if BUILD_GPU if USE_CUDA SUFFIXES = .cu include cuda.am endif if USE_CUDA AM_NVCCFLAGS = --compiler-options="$(DEFS) $(AM_CFLAGS) @CFLAGS_EXTRA@ $(CFLAGS)" @NFLAGS@ @NFLAGS_EXTRA@ endif bin_PROGRAMS = PuReMD-GPU/bin/spuremd PuReMD_GPU_bin_spuremd_SOURCES = PuReMD-GPU/src/allocate.c \ PuReMD-GPU/src/allocate.h \ PuReMD-GPU/src/analyze.c \ PuReMD-GPU/src/analyze.h \ PuReMD-GPU/src/bond_orders.c \ PuReMD-GPU/src/bond_orders.h \ PuReMD-GPU/src/box.c \ PuReMD-GPU/src/box.h \ PuReMD-GPU/src/control.c \ PuReMD-GPU/src/control.h \ PuReMD-GPU/src/ffield.c \ PuReMD-GPU/src/ffield.c \ PuReMD-GPU/src/forces.c \ PuReMD-GPU/src/forces.h \ PuReMD-GPU/src/four_body_interactions.c \ PuReMD-GPU/src/four_body_interactions.h \ PuReMD-GPU/src/geo_tools.c \ PuReMD-GPU/src/geo_tools.h \ PuReMD-GPU/src/grid.c \ PuReMD-GPU/src/grid.h \ PuReMD-GPU/src/init_md.c \ PuReMD-GPU/src/init_md.h \ PuReMD-GPU/src/integrate.c \ PuReMD-GPU/src/integrate.h \ PuReMD-GPU/src/lin_alg.c \ PuReMD-GPU/src/lin_alg.h \ PuReMD-GPU/src/list.c \ PuReMD-GPU/src/list.h \ PuReMD-GPU/src/lookup.c \ PuReMD-GPU/src/lookup.h \ PuReMD-GPU/src/mytypes.h \ PuReMD-GPU/src/neighbors.c \ PuReMD-GPU/src/neighbors.h \ PuReMD-GPU/src/print_utils.c \ PuReMD-GPU/src/print_utils.h \ PuReMD-GPU/src/qeq.c \ PuReMD-GPU/src/qeq.h \ PuReMD-GPU/src/reset_utils.c \ PuReMD-GPU/src/reset_utils.h \ PuReMD-GPU/src/restart.c \ PuReMD-GPU/src/restart.h \ PuReMD-GPU/src/single_body_interactions.c \ PuReMD-GPU/src/single_body_interactions.h \ PuReMD-GPU/src/system_props.c \ PuReMD-GPU/src/system_props.h \ PuReMD-GPU/src/testmd.c \ PuReMD-GPU/src/three_body_interactions.c \ PuReMD-GPU/src/three_body_interactions.h \ PuReMD-GPU/src/tool_box.c \ PuReMD-GPU/src/tool_box.c \ PuReMD-GPU/src/traj.c \ PuReMD-GPU/src/traj.h \ PuReMD-GPU/src/two_body_interactions.c \ PuReMD-GPU/src/two_body_interactions.h \ PuReMD-GPU/src/vector.c \ PuReMD-GPU/src/vector.h if USE_CUDA PuReMD_GPU_bin_spuremd_SOURCES += PuReMD-GPU/src/cuda_allocate.cu \ PuReMD-GPU/src/cuda_allocate.h \ PuReMD-GPU/src/cuda_bond_orders.cu \ PuReMD-GPU/src/cuda_bond_orders.h \ PuReMD-GPU/src/cuda_box.cu \ PuReMD-GPU/src/cuda_box.h \ PuReMD-GPU/src/cuda_center_mass.cu \ PuReMD-GPU/src/cuda_center_mass.h \ PuReMD-GPU/src/cuda_copy.cu \ PuReMD-GPU/src/cuda_copy.h \ PuReMD-GPU/src/cuda_environment.cu \ PuReMD-GPU/src/cuda_environment.h \ PuReMD-GPU/src/cuda_forces.cu \ PuReMD-GPU/src/cuda_forces.h \ PuReMD-GPU/src/cuda_four_body_interactions.cu \ PuReMD-GPU/src/cuda_four_body_interactions.h \ PuReMD-GPU/src/cuda_grid.cu \ PuReMD-GPU/src/cuda_grid.h \ PuReMD-GPU/src/cuda_init.cu \ PuReMD-GPU/src/cuda_init.h \ PuReMD-GPU/src/cuda_init_md.cu \ PuReMD-GPU/src/cuda_init_md.h \ PuReMD-GPU/src/cuda_integrate.cu \ PuReMD-GPU/src/cuda_integrate.h \ PuReMD-GPU/src/cuda_lin_alg.cu \ PuReMD-GPU/src/cuda_lin_alg.h \ PuReMD-GPU/src/cuda_list.cu \ PuReMD-GPU/src/cuda_list.h \ PuReMD-GPU/src/cuda_lookup.cu \ PuReMD-GPU/src/cuda_lookup.h \ PuReMD-GPU/src/cuda_neighbors.cu \ PuReMD-GPU/src/cuda_neighbors.h \ PuReMD-GPU/src/cuda_post_evolve.cu \ PuReMD-GPU/src/cuda_post_evolve.h \ PuReMD-GPU/src/cuda_qeq.cu \ PuReMD-GPU/src/cuda_qeq.h \ PuReMD-GPU/src/cuda_reduction.cu \ PuReMD-GPU/src/cuda_reduction.h \ PuReMD-GPU/src/cuda_reset_utils.cu \ PuReMD-GPU/src/cuda_reset_utils.h \ PuReMD-GPU/src/cuda_single_body_interactions.cu \ PuReMD-GPU/src/cuda_single_body_interactions.h \ PuReMD-GPU/src/cuda_system_props.cu \ PuReMD-GPU/src/cuda_system_props.h \ PuReMD-GPU/src/cuda_three_body_interactions.cu \ PuReMD-GPU/src/cuda_three_body_interactions.h \ PuReMD-GPU/src/cuda_two_body_interactions.cu \ PuReMD-GPU/src/cuda_two_body_interactions.h \ PuReMD-GPU/src/cuda_utils.cu \ PuReMD-GPU/src/cuda_utils.h \ PuReMD-GPU/src/cuda_validation.cu \ PuReMD-GPU/src/cuda_validation.h # dummy source to cause C linking nodist_EXTRA_PuReMD_GPU_bin_spuremd_SOURCES = PuReMD-GPU/src/dummy.c endif PuReMD_GPU_bin_spuremd_CFLAGS = @DFT_CFLAGS@ @CFLAGS_EXTRA@ PuReMD_GPU_bin_spuremd_CPPFLAGS = -I PuReMD-GPU/src @CPPFLAGS_EXTRA@ if USE_CUDA PuReMD_GPU_bin_spuremd_CFLAGS += @CUDA_CFLAGS@ PuReMD_GPU_bin_spuremd_LDFLAGS = @CUDA_LIBS@ endif endif if BUILD_MPI_GPU EXTRA_DIST += PG-PuReMD/src/cub if USE_CUDA SUFFIXES = .cu include cuda.am endif if USE_CUDA AM_NVCCFLAGS = --compiler-options="$(DEFS) $(AM_CFLAGS) -std=c++14 @CFLAGS_EXTRA@ $(CFLAGS) @M_CFLAGS@" -std=c++14 @NFLAGS@ @NFLAGS_EXTRA@ endif bin_PROGRAMS = PG-PuReMD/bin/pg-puremd PG_PuReMD_bin_pg_puremd_SOURCES = PG-PuReMD/src/allocate.c \ PG-PuReMD/src/allocate.h \ PG-PuReMD/src/analyze.c \ PG-PuReMD/src/analyze.h \ PG-PuReMD/src/basic_comm.c \ PG-PuReMD/src/basic_comm.h \ PG-PuReMD/src/bond_orders.c \ PG-PuReMD/src/bond_orders.h \ PG-PuReMD/src/bonds.c \ PG-PuReMD/src/bonds.h \ PG-PuReMD/src/box.c \ PG-PuReMD/src/box.h \ PG-PuReMD/src/charges.c \ PG-PuReMD/src/charges.h \ PG-PuReMD/src/comm_tools.c \ PG-PuReMD/src/comm_tools.h \ PG-PuReMD/src/control.c \ PG-PuReMD/src/control.h \ PG-PuReMD/src/driver.c \ PG-PuReMD/src/ffield.c \ PG-PuReMD/src/ffield.h \ PG-PuReMD/src/forces.c \ PG-PuReMD/src/forces.h \ PG-PuReMD/src/geo_tools.c \ PG-PuReMD/src/geo_tools.h \ PG-PuReMD/src/grid.c \ PG-PuReMD/src/grid.h \ PG-PuReMD/src/hydrogen_bonds.c \ PG-PuReMD/src/hydrogen_bonds.h \ PG-PuReMD/src/index_utils.h \ PG-PuReMD/src/init_md.c \ PG-PuReMD/src/init_md.h \ PG-PuReMD/src/integrate.c \ PG-PuReMD/src/integrate.h \ PG-PuReMD/src/io_tools.c \ PG-PuReMD/src/io_tools.h \ PG-PuReMD/src/lin_alg.c \ PG-PuReMD/src/lin_alg.h \ PG-PuReMD/src/list.c \ PG-PuReMD/src/list.h \ PG-PuReMD/src/lookup.c \ PG-PuReMD/src/lookup.h \ PG-PuReMD/src/multi_body.c \ PG-PuReMD/src/multi_body.h \ PG-PuReMD/src/neighbors.c \ PG-PuReMD/src/neighbors.h \ PG-PuReMD/src/nonbonded.c \ PG-PuReMD/src/nonbonded.h \ PG-PuReMD/src/puremd.c \ PG-PuReMD/src/puremd.h \ PG-PuReMD/src/random.c \ PG-PuReMD/src/random.h \ PG-PuReMD/src/reax_types.h \ PG-PuReMD/src/reset_tools.c \ PG-PuReMD/src/reset_tools.h \ PG-PuReMD/src/restart.c \ PG-PuReMD/src/restart.h \ PG-PuReMD/src/system_props.c \ PG-PuReMD/src/system_props.h \ PG-PuReMD/src/tool_box.c \ PG-PuReMD/src/tool_box.h \ PG-PuReMD/src/torsion_angles.c \ PG-PuReMD/src/torsion_angles.h \ PG-PuReMD/src/traj.c \ PG-PuReMD/src/traj.h \ PG-PuReMD/src/valence_angles.c \ PG-PuReMD/src/valence_angles.h \ PG-PuReMD/src/vector.h if USE_CUDA PG_PuReMD_bin_pg_puremd_SOURCES += PG-PuReMD/src/cuda/cuda_allocate.cu \ PG-PuReMD/src/cuda/cuda_allocate.h \ PG-PuReMD/src/cuda/cuda_basic_comm.cu \ PG-PuReMD/src/cuda/cuda_basic_comm.h \ PG-PuReMD/src/cuda/cuda_bond_orders.cu \ PG-PuReMD/src/cuda/cuda_bond_orders.h \ PG-PuReMD/src/cuda/cuda_bonds.cu \ PG-PuReMD/src/cuda/cuda_bonds.h \ PG-PuReMD/src/cuda/cuda_box.cu \ PG-PuReMD/src/cuda/cuda_box.h \ PG-PuReMD/src/cuda/cuda_charges.cu \ PG-PuReMD/src/cuda/cuda_charges.h \ PG-PuReMD/src/cuda/cuda_copy.cu \ PG-PuReMD/src/cuda/cuda_copy.h \ PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu \ PG-PuReMD/src/cuda/cuda_dense_lin_alg.h \ PG-PuReMD/src/cuda/cuda_environment.cu \ PG-PuReMD/src/cuda/cuda_environment.h \ PG-PuReMD/src/cuda/cuda_forces.cu \ PG-PuReMD/src/cuda/cuda_forces.h \ PG-PuReMD/src/cuda/cuda_helpers.h \ PG-PuReMD/src/cuda/cuda_hydrogen_bonds.cu \ PG-PuReMD/src/cuda/cuda_hydrogen_bonds.h \ PG-PuReMD/src/cuda/cuda_init_md.cu \ PG-PuReMD/src/cuda/cuda_init_md.h \ PG-PuReMD/src/cuda/cuda_integrate.cu \ PG-PuReMD/src/cuda/cuda_integrate.h \ PG-PuReMD/src/cuda/cuda_list.cu \ PG-PuReMD/src/cuda/cuda_list.h \ PG-PuReMD/src/cuda/cuda_lookup.cu \ PG-PuReMD/src/cuda/cuda_lookup.h \ PG-PuReMD/src/cuda/cuda_multi_body.cu \ PG-PuReMD/src/cuda/cuda_multi_body.h \ PG-PuReMD/src/cuda/cuda_neighbors.cu \ PG-PuReMD/src/cuda/cuda_neighbors.h \ PG-PuReMD/src/cuda/cuda_nonbonded.cu \ PG-PuReMD/src/cuda/cuda_nonbonded.h \ PG-PuReMD/src/cuda/cuda_post_evolve.cu \ PG-PuReMD/src/cuda/cuda_post_evolve.h \ PG-PuReMD/src/cuda/cuda_random.cu \ PG-PuReMD/src/cuda/cuda_random.h \ PG-PuReMD/src/cuda/cuda_reduction.cu \ PG-PuReMD/src/cuda/cuda_reduction.h \ PG-PuReMD/src/cuda/cuda_reset_tools.cu \ PG-PuReMD/src/cuda/cuda_reset_tools.h \ PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu \ PG-PuReMD/src/cuda/cuda_spar_lin_alg.h \ PG-PuReMD/src/cuda/cuda_system_props.cu \ PG-PuReMD/src/cuda/cuda_system_props.h \ PG-PuReMD/src/cuda/cuda_torsion_angles.cu \ PG-PuReMD/src/cuda/cuda_torsion_angles.h \ PG-PuReMD/src/cuda/cuda_utils.cu \ PG-PuReMD/src/cuda/cuda_utils.h \ PG-PuReMD/src/cuda/cuda_valence_angles.cu \ PG-PuReMD/src/cuda/cuda_valence_angles.h \ PG-PuReMD/src/cuda/cuda_vector.h # dummy source to trigger C linking nodist_EXTRA_PG_PuReMD_bin_pg_puremd_SOURCES = src/dummy.c endif PG_PuReMD_bin_pg_puremd_CFLAGS = -std=c11 @CFLAGS_EXTRA@ @M_CFLAGS@ PG_PuReMD_bin_pg_puremd_CPPFLAGS = -I PG-PuReMD/src @CPPFLAGS_EXTRA@ PG_PuReMD_bin_pg_puremd_LDADD = @M_LIBS@ @L_LIBS@ -lstdc++ if USE_CUDA PG_PuReMD_bin_pg_puremd_CFLAGS += @CUDA_CFLAGS@ PG_PuReMD_bin_pg_puremd_LDADD += @CUDA_LIBS@ endif endif if BUILD_DOC SUBDIRS += doc DIST_SUBDIRS += doc endif dist-hook: rm -rf `find $(distdir) -name .git`