Merge pull request #4 from lammps/master (9c51bb6c) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+10 −2

Original line number	Diff line number	Diff line
		@@ -227,7 +227,15 @@ pkg_depends(USER-LB MPI)
		pkg_depends(USER-PHONON KSPACE)
		pkg_depends(USER-SCAFACOS MPI)

		# detect if we may enable OpenMP support by default
		set(BUILD_OMP_DEFAULT OFF)
		find_package(OpenMP QUIET)
		if(OpenMP_FOUND)
		check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
		if(HAVE_OMP_H_INCLUDE)
		set(BUILD_OMP_DEFAULT ON)
		endif()
		endif()

		# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30
		# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas
		@@ -237,14 +245,14 @@ find_package(OpenMP QUIET)
		if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9))
		option(BUILD_OMP "Build with OpenMP support" OFF)
		else()
		option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND})
		option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
		endif()

		if(BUILD_OMP)
		find_package(OpenMP REQUIRED)
		check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
		if(NOT HAVE_OMP_H_INCLUDE)
		message(FATAL_ERROR "Cannot find required 'omp.h' header file")
		message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
		endif()
		set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}")
		set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}")

+1 −1

Original line number	Diff line number	Diff line
		@@ -31,7 +31,7 @@ if(PKG_USER-INTEL)
		endif()
		endif()
		if(INTEL_LRT_MODE STREQUAL "C++11")
		add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11)
		add_definitions(-DLMP_INTEL_USELRT -DLMP_INTEL_LRT11)
		endif()

		if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")

+5 −1

Original line number	Diff line number	Diff line
		@@ -12,6 +12,10 @@ via apt-get and all files are accessible in both the Windows Explorer and your
		Linux shell (bash). This avoids switching to a different operating system or
		installing a virtual machine. Everything runs on Windows.

		.. seealso::

		You can find more detailed information at the `Windows Subsystem for Linux Installation Guide for Windows 10 <https://docs.microsoft.com/en-us/windows/wsl/install-win10>`_.

		Installing Bash on Windows
		--------------------------

		@@ -103,7 +107,7 @@ needed for various LAMMPS features:

		.. code-block:: bash

		sudo apt install -y build-essential ccache gfortran openmpi-bin libopenmpi-dev libfftw3-dev libjpeg-dev libpng12-dev python-dev python-virtualenv libblas-dev liblapack-dev libhdf5-serial-dev hdf5-tools
		sudo apt install -y build-essential ccache gfortran openmpi-bin libopenmpi-dev libfftw3-dev libjpeg-dev libpng-dev python-dev python-virtualenv libblas-dev liblapack-dev libhdf5-serial-dev hdf5-tools

		Files in Ubuntu on Windows
		^^^^^^^^^^^^^^^^^^^^^^^^^^

+1 −1

+7 −7

Original line number	Diff line number	Diff line
		@@ -29,14 +29,14 @@ Description

		Calculate forces through finite difference calculations of energy
		versus position. These forces can be compared to analytic forces
		computed by pair styles, bond styles, etc. E.g. for debugging
		purposes.
		computed by pair styles, bond styles, etc. This can be useful for
		debugging or other purposes.

		The group specified with the command means only atoms within the group
		have their averages computed. Results are set to 0.0 for atoms not in
		the group.

		This fix performs a loop over all atoms (in the group). For each atom
		This fix performs a loop over all atoms in the group. For each atom
		and each component of force it adds delta to the position, and
		computes the new energy of the entire system. It then subtracts
		delta from the original position and again computes the new energy
		@@ -66,10 +66,10 @@ by two times delta.
		.. note::

		The cost of each energy evaluation is essentially the cost of an MD
		timestep. This invoking this fix once has a cost of 2N timesteps,
		where N is the total number of atoms in the system (assuming all atoms
		are included in the group). So this fix can be very expensive to use
		for large systems.
		timestep. Thus invoking this fix once for a 3d system has a cost
		of 6N timesteps, where N is the total number of atoms in the system
		(assuming all atoms are included in the group). So this fix can be
		very expensive to use for large systems.

		----------