Merge pull request #1374 from akohlmey/collected-small-fixes (2f20581b) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+2 −2

Original line number	Diff line number	Diff line
		@@ -613,8 +613,9 @@ if(PKG_USER-PLUMED)
		endif()

		if(PKG_USER-MOLFILE)
		set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers")
		add_library(molfile INTERFACE)
		target_include_directories(molfile INTERFACE ${LAMMPS_LIB_SOURCE_DIR}/molfile)
		target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
		target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
		list(APPEND LAMMPS_LINK_LIBS molfile)
		endif()
		@@ -626,7 +627,6 @@ if(PKG_USER-NETCDF)
		add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020)
		endif()


		if(PKG_USER-SMD)
		option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" OFF)
		if(DOWNLOAD_EIGEN3)

+16 −2

Original line number	Diff line number	Diff line
		@@ -895,7 +895,17 @@ USER-MOLFILE package :h4,link(user-molfile)

		[CMake build]:

		No additional settings are needed besides "-D PKG_USER-MOLFILE=yes".
		-D MOLFILE_INCLUDE_DIRS=path # (optional) path where VMD molfile plugin headers are installed
		-D PKG_USER-MOLFILE=yes :pre


		Using "-D PKG_USER-MOLFILE=yes" enables the package, and setting
		"-D MOLFILE_INCLUDE DIRS" allows to provide a custom location for
		the molfile plugin header files. These should match the ABI of the
		plugin files used, and thus one typically sets them to include
		folder of the local VMD installation in use. LAMMPS ships with a
		couple of default header files that correspond to a popular VMD
		version, usually the latest release.

		[Traditional make]:

		@@ -904,7 +914,11 @@ loading library libdl.a that is typically present on all systems. It
		is required for LAMMPS to link with this package. If the setting is
		not valid for your system, you will need to edit the Makefile.lammps
		file. See lib/molfile/README and lib/molfile/Makefile.lammps for
		details.
		details. It is also possible to configure a different folder with
		the VMD molfile plugin header files. LAMMPS ships with a couple of
		default headers, but these are not compatible with all VMD versions,
		so it is often best to change this setting to the location of the
		same include files of the local VMD installation in use.

		:line

+1 −1

Original line number	Diff line number	Diff line
		@@ -237,7 +237,7 @@ int DeviceT::set_ocl_params(char *ocl_vendor) {
		" -DBLOCK_CELL_ID="+params[11]+
		" -DMAX_BIO_SHARED_TYPES="+params[12];
		}
		_ocl_compile_string="-cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
		_ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
		std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
		#endif
		return 0;

+14 −14

Original line number	Diff line number	Diff line
		@@ -38,7 +38,8 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)

		PairLJClass2::~PairLJClass2()
		{
		if (!copymode) {
		if (copymode) return;

		if (allocated) {
		memory->destroy(setflag);
		memory->destroy(cutsq);
		@@ -53,7 +54,6 @@ PairLJClass2::~PairLJClass2()
		memory->destroy(offset);
		}
		}
		}

		/* ---------------------------------------------------------------------- */

+17 −17

Original line number	Diff line number	Diff line
		@@ -39,7 +39,8 @@ PairLJClass2CoulCut::PairLJClass2CoulCut(LAMMPS *lmp) : Pair(lmp)

		PairLJClass2CoulCut::~PairLJClass2CoulCut()
		{
		if (!copymode) {
		if (copymode) return;

		if (allocated) {
		memory->destroy(setflag);
		memory->destroy(cutsq);
		@@ -57,7 +58,6 @@ PairLJClass2CoulCut::~PairLJClass2CoulCut()
		memory->destroy(offset);
		}
		}
		}

		/* ---------------------------------------------------------------------- */