MPI/lammps

- build-block added

MPI/lammps/2017/variants

@@ -0,0 +1 @@
+lammps/2017.8	unstable	gcc/5.4.0 openmpi/1.10.4

MPI/lammps/build

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+#!/usr/bin/env modbuild
+
+SOURCE_URL="lammps-2017.8.tar.gz"
+
+pbuild::compile_in_sourcetree
+
+pbuild::configure() {
+	cp -v "${BUILD_BLOCK_DIR}/files/Makefile.PSI" "${MODULE_BUILDDIR}/src/MAKE/MINE"
+}
+
+pbuild::build() {
+	make -C src PSI
+}
+
+pbuild::install() {
+	install -m 0755 -d "${PREFIX}/bin"
+	install -m 0755  "${MODULE_BUILDDIR}/src/lmp_PSI" "${PREFIX}/bin/lmp_omp"
+	strip "${PREFIX}/bin/lmp_omp"
+}
+
+pbuild::add_to_group 'MPI'
+pbuild::set_docfiles \
+		LICENSE \
+		README
+pbuild::make_all
+

MPI/lammps/files/Makefile.PSI

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+# omp = USER-OMP package, MPI with its default compiler
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =		mpicxx
+CCFLAGS =	-g -O3 -fopenmp
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		mpicxx
+LINKFLAGS =	-g -O -fopenmp
+LIB = 
+SIZE =		size
+
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 2.2 (step 4) of manual
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 2.2 (step 5) of manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH = 
+MPI_LIB =	
+
+# FFT library
+# see discussion in Section 2.2 (step 6) of manual
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =    	
+FFT_PATH = 
+FFT_LIB =	
+
+# JPEG and/or PNG library
+# see discussion in Section 2.2 (step 7) of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =       
+JPG_PATH = 	
+JPG_LIB =	
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include	Makefile.package.settings
+include	Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE):	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE)
+	$(SIZE) $(EXE)
+
+# Library targets
+
+lib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
+
+shlib:	$(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \
+        $(OBJ) $(EXTRA_LIB) $(LIB)
+
+# Compilation rules
+
+%.o:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+%.d:%.cpp $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@
+
+%.o:%.cu $(EXTRA_CPP_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend

MPI/lammps/modulefile

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+#%Module1.0
+
+module-whatis		"an accelerator modeling code th"
+module-url		"http://www.aps.anl.gov/Accelerator_Systems_Division/Accelerator_Operations_Physics/elegant.html"
+module-license		"See: http://www.aps.anl.gov/epics/license/index.php"
+module-maintainer	"Achim Gsell <achim.gsell@psi.ch>"
+
+module-help	"
+elegant is an accelerator modeling code that performs many functions. Its
+basic function is 6D tracking, which it performs using matrices (up to
+second order), symplectic integration, numerical integration, or a user-
+defined mixture. It computes Twiss parameters, transport matrices, radiation
+integrals, correction matrices, amplification factors, and floor coordinates.
+It also performs optimization, including optimization of radiation integrals,
+floor coordinates, transport matrices, and beam properties from tracking. A
+number of time-dependent elements are supported, such as rf cavities, kickers,
+and ramping machines. The code provides simulation of various collective
+effects, such as wakes and coherent synchrotron radiation.
+"
+
+setenv        RPN_DEFNS         $PREFIX/RPN-DEFNS
+setenv        HOST_ARCH         linux-x86_64
+setenv        EPICS_HOST_ARCH   linux-x86_64