Merge branch 'master' into kim-simulator-models (03d26f6f) · Commits · 郑智淋 / lammps

cmake/CMakeLists.txt

+7 −2

Original line number	Diff line number	Diff line
		@@ -37,7 +37,7 @@ include(PreventInSourceBuilds)

		if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		#release comes with -O3 by default
		set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)
		endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)
		string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)

		@@ -673,5 +673,10 @@ if(PKG_KOKKOS)
		message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")
		endif()
		if(PKG_KSPACE)
		message(STATUS "Using ${FFT} as FFT")
		message(STATUS "Using ${FFT} as primary FFT library")
		if(FFT_SINGLE)
		message(STATUS "Using single precision FFTs")
		else()
		message(STATUS "Using double precision FFTs")
		endif()
		endif()

cmake/Modules/Packages/KSPACE.cmake

+16 −12

Original line number	Diff line number	Diff line
		if(PKG_KSPACE)
		option(FFT_SINGLE "Use single precision FFT instead of double" OFF)
		option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF)
		set(FFTW "FFTW3")
		if(FFT_SINGLE)
		set(FFTW "FFTW3F")
		@@ -7,26 +7,30 @@ if(PKG_KSPACE)
		endif()
		find_package(${FFTW} QUIET)
		if(${FFTW}_FOUND)
		set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package")
		set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package")
		else()
		set(FFT "KISS" CACHE STRING "FFT library for KSPACE package")
		endif()
		set(FFT_VALUES KISS ${FFTW} MKL)
		set(FFT_VALUES KISS FFTW3 MKL)
		set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES})
		validate_option(FFT FFT_VALUES)
		string(TOUPPER ${FFT} FFT)
		if(NOT FFT STREQUAL "KISS")
		find_package(${FFT} REQUIRED)
		if(NOT FFT STREQUAL "FFTW3F")
		add_definitions(-DFFT_FFTW)
		else()
		add_definitions(-DFFT_${FFT})
		endif()
		include_directories(${${FFT}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES})

		if(FFT STREQUAL "FFTW3")
		find_package(${FFTW} REQUIRED)
		add_definitions(-DFFT_FFTW3)
		include_directories(${${FFTW}_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES})
		elseif(FFT STREQUAL "MKL")
		find_package(MKL REQUIRED)
		add_definitions(-DFFT_MKL)
		include_directories(${MKL_INCLUDE_DIRS})
		list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES})
		else()
		# last option is KISSFFT
		add_definitions(-DFFT_KISS)
		endif()

		set(FFT_PACK "array" CACHE STRING "Optimization for FFT")
		set(FFT_PACK_VALUES array pointer memcpy)
		set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES})

doc/lammps.1

+1 −1

Original line number	Diff line number	Diff line
		.TH LAMMPS "18 June 2019" "2019-06-18"
		.TH LAMMPS "19 July 2019" "2019-07-19"
		.SH NAME
		.B LAMMPS
		\- Molecular Dynamics Simulator.

doc/src/Errors_messages.txt

+5 −0

Original line number	Diff line number	Diff line
		@@ -5900,6 +5900,11 @@ The element names in the ADP file do not match those requested. :dd

		The element names in the EAM file do not match those requested. :dd

		{Incorrect format of ... section in data file} :dt

		Number or type of values per line in the given section of the data file
		is not consistent with the requirements for this section. :dd

		{Incorrect format in COMB potential file} :dt

		Incorrect number of words per line in the potential file. :dd

doc/src/Manual.txt

+2 −2

Original line number	Diff line number	Diff line
		<!-- HTML_ONLY -->
		<HEAD>
		<TITLE>LAMMPS Users Manual</TITLE>
		<META NAME="docnumber" CONTENT="18 Jun 2019 version">
		<META NAME="docnumber" CONTENT="19 Jul 2019 version">
		<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
		<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
		</HEAD>
		@@ -21,7 +21,7 @@
		:line

		LAMMPS Documentation :c,h1
		18 Jun 2019 version :c,h2
		19 Jul 2019 version :c,h2

		"What is a LAMMPS version?"_Manual_version.html

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