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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3238 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-10-29 20:52:39 +00:00
parent a6a637c100
commit 82338889f0
28 changed files with 1449 additions and 1030 deletions
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86
src/MAKE/Makefile.altix
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@ -1,49 +1,84 @@
# altix = SGI Altix, Intel icc, MPI, FFTs from SGI SCSL library
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC =
MPI_PATH =
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_SCSL
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = icc
CCFLAGS = $(PKGINC) -O2 -DFFT_SCSL -w
CCFLAGS = -O2 $(EXTRA_INC)
DEPFLAGS = -M
# one user needed icpc to link
LINK = icc
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB)
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O2 $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
@ -56,4 +91,3 @@ $(EXE): $(OBJ)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

97
src/MAKE/Makefile.bgl
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@ -2,64 +2,99 @@
SHELL = /bin/sh
.SUFFIXES: .cpp .u
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB =
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC \
-I/bgl/BlueLight/ppcfloor/bglsys/include \
-I/bgl/local/bglfftwgel-2.1.5.pre5/include
CCFLAGS = $(PKGINC) -O3 -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK
CC = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
CCFLAGS = -O3 $(EXTRA_INC)
DEPFLAGS = -M
LINK = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
LINK = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC
LINKFLAGS = -O $(EXTRA_PATH) \
-L/opt/ibmcmp/xlf/9.1/blrts_lib \
-L/opt/ibmcmp/vacpp/7.0/blrts_lib \
-L/bgl/local/lib \
-L/bgl/local/bglfftwgel-2.1.5.pre5/lib
USRLIB = $(PKGLIB) -lxlopt -lxlomp_ser -lxl -lxlfmath -lm -lfftw \
LIB = $(EXTRA_LIB) \
-lxlopt -lxlomp_ser -lxl -lxlfmath -lm \
-lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv
SYSLIB =$(PKGLIBSYS)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.u:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.u)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

97
src/MAKE/Makefile.cygwin
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@ -1,48 +1,83 @@
# cygwin = Windows Cygwin, mpicxx, FFTW
# cygwin = Windows Cygwin, mpicxx, MPICH, FFTW
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH = -L/cygdrive/c/cygwin/mpich2-1.0.4p1/lib
MPI_LIB = -lmpich
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/cygdrive/c/cygwin/fftw/include
FFT_PATH = -L/cygdrive/c/cygwin/fftw/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpicxx
CCFLAGS = $(PKGINC) -O -g -I/cygdrive/c/cygwin/fftw/include -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw -lmpich
SYSLIB = $(PKGLIBSYS)
SIZE = size
CC = mpicxx
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(SIZE) $(EXE).exe
mv $(EXE).exe ../lmp
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules

84
src/MAKE/Makefile.encanto
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@ -1,54 +1,82 @@
# encanto = NM cluster with dual quad-core Xeons, mpicxx, native MPI, FFTW
SHELL = /bin/sh
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/home/jlane/fftw-2.1.5/fftw
FFT_PATH = -L/home/jlane/fftw-2.1.5/fftw/.libs
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpicxx
CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I/home/jlane/fftw-2.1.5/fftw
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lstdc++ -lfftw
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
ARCHIVE = ar
ARFLAGS = -rc
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link rule
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules

87
src/MAKE/Makefile.fink
View File

@ -1,47 +1,84 @@
# fink = Mac OS-X w/ fink installed libraries, c++, no MPI, FFTW 2.1.5
# fink = Mac OS-X w/ fink libraries, c++, no MPI, FFTW 2.1.5
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/sw/include
FFT_PATH = -L/sw/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = c++
CCFLAGS = $(PKGINC) -O -I../STUBS -I/sw/include -DFFT_FFTW
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = c++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw -lmpi
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
@ -55,3 +92,5 @@ $(EXE): $(OBJ)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

74
src/MAKE/Makefile.g++
View File

@ -1,50 +1,78 @@
# g++ = RedHat Linux box, g++, MPICH, FFTW
# g++ = RedHat Linux box, g++, MPICH2, FFTW
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# system-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from kspace package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# generally no need to edit this section
# unless additional compiler/linker flags or libraries needed for your machine
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = g++
CCFLAGS = -g -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK $(PKGINC)
CCFLAGS = -g -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -g -O $(PKGPATH) $(PKGPATHSYS)
USRLIB = -lfftw -lmpich $(PKGLIB)
SYSLIB = -lpthread $(PKGLIBSYS)
LINKFLAGS = -g -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

84
src/MAKE/Makefile.glory
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@ -20,50 +20,80 @@ SHELL = /bin/sh
# either interactively or via a batch script
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC =
MPI_PATH =
MPI_LIB =
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I${FFTW_INCLUDE}
FFT_PATH = -L${FFTW_LIB}
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpicxx
CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW_INCLUDE}
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw -lstdc++
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++ -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
ARCHIVE = ar
ARFLAGS = -rc
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules

72
src/MAKE/Makefile.liberty
View File

@ -1,72 +0,0 @@
# liberty = HP cluster with dual 3.0 GHz Xeons, mpiCC, native MPI, FFTW
SHELL = /bin/sh
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
# Note: this Makefile builds LAMMPS according to what modules you've loaded
# by default this is openmpi MPI
# you still need this line in your .cshrc to load FFTW
# module load libraries/fftw-2.1.5_openmpi-1.2.3_mx_intel-8.1-f034-c038
# if you want to build with mpich MPI instead, put this in your .cshrc
# module switch mpi mpi/mpich-mx-1.2.7..4_intel-10.0-f025-c025
# module load libraries/fftw-2.1.5_mpich-mx-1.2.7..4_intel-9.1-f040-c046
# whichever mode you build LAMMPS (openmpi or mpich),
# your qsub environment needs these same modules
# this will occur if you use qsub -V to inherit from your login shell
#FFTW = /home/sjplimp/fftw/fftw_liberty
CC = mpiCC
#CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW}/fftw
CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW_INCLUDE}
DEPFLAGS = -M
LINK = mpiCC
#LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw
SYSLIB = $(PKGLIBSYS)
SIZE = size
# Link rule
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(SIZE) $(EXE)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

73
src/MAKE/Makefile.linux
View File

@ -3,48 +3,75 @@
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = icc
CCFLAGS = -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK $(PKGINC)
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = icc
LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS)
USRLIB = -lfftw -lmpich $(PKGLIB)
SYSLIB = -lpthread -lstdc++ $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

83
src/MAKE/Makefile.mac
View File

@ -3,45 +3,82 @@
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = c++
CCFLAGS = -O -DFFT_FFTW -I../STUBS $(PKGINC)
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = c++
LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS)
USRLIB = -lfftw ../STUBS/mpi.o $(PKGLIB)
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp

93
src/MAKE/Makefile.mac_mpi
View File

@ -1,55 +1,96 @@
# mac_mpi = Apple PowerBook G4 laptop, Finked LAM/MPI, Finked FFTW 2.1.5
# mac_mpi = Apple PowerBook G4 laptop, mpic++, fink LAM/MPI, fink FFTW 2.1.5
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# system-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
include Makefile.package
MPI_INC = -DOMPI_SKIP_MPICXX
MPI_PATH =
MPI_LIB =
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
# FFT library, can be -DFFT_NONE if not using PPPM from kspace package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFTW = /sw
FFT_INC = -DFFT_FFTW -I${FFTW}/include
FFT_PATH = -L${FFTW}/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# generally no need to edit this section
# unless additional compiler/linker flags or libraries needed for your machine
include Makefile.package
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpic++
CCFLAGS = -O -MMD -MG -DFFT_FFTW \
-I${FFTW}/include -DOMPI_SKIP_MPICXX $(PKGINC)
CCFLAGS = -O -MMD -MG $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpic++
LINKFLAGS = -O -L${FFTW}/lib $(PKGPATH) $(PKGPATHSYS)
USRLIB = -lfftw $(PKGLIB)
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
-include $(DEPENDS)
include $(DEPENDS)

76
src/MAKE/Makefile.odin
View File

@ -1,51 +1,77 @@
# odin = 1400 cluster, g++, MPICH, no FFTs
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I/opt/mpich-mx/include
MPI_PATH = -L/opt/mpich-mx/lib -L/opt/mx/lib
MPI_LIB = -lmpich -lmyriexpress
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = g++
CCFLAGS = $(PKGINC) -O -I/opt/mpich-mx/include -DFFT_NONE -DLAMMPS_GZIP
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = g++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpich -lmyriexpress
SYSLIB =$(PKGLIBSYS)
LINK = G++
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

120
src/MAKE/Makefile.openmpi
View File

@ -1,53 +1,78 @@
# openmpi = Fedora Core 6, gcc/g++ 4.1, OpenMPI-1.1 , FFTW2, Open MPI
# openmpi = Fedora Core 6, mpic++, OpenMPI-1.1, FFTW2
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC =
MPI_PATH =
MPI_LIB =
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpic++
CCFLAGS = $(PKGINC) -O2 -funroll-loops -DFFT_FFTW -DLAMMPS_GZIP \
-fstrict-aliasing -Wall -W -Wno-uninitialized
NOALIAS = -fno-strict-aliasing
CCFLAGS = -O2 $(EXTRA_INC) \
-funroll-loops -fstrict-aliasing -Wall -W -Wno-uninitialized
DEPFLAGS = -M
LINK = mpic++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rcsv
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
@ -63,47 +88,6 @@ lib: $(OBJ)
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# explicit overrides for files that violate ansi aliasing rules
pair.o : pair.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_table.o : pair_table.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_alloy_opt.o : pair_eam_alloy_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_fs_opt.o : pair_eam_fs_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_opt.o : pair_eam_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long_opt.o : pair_lj_charmm_coul_long_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_opt.o : pair_lj_cut_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_morse_opt.o : pair_morse_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long.o : pair_lj_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_cut.o : pair_cg_cut_coul_cut.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_long.o : pair_cg_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long.o : pair_lj_charmm_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long_tip4p.o : pair_lj_cut_coul_long_tip4p.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)

93
src/MAKE/Makefile.power5
View File

@ -1,57 +1,94 @@
# power5 = IBM Power5+ machine, mpCC, FFTW
# power5 = IBM Power5+, mpCC_r, native MPI, FFTW
SHELL = /bin/sh
.SUFFIXES: .cpp .u
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC =
MPI_PATH =
MPI_LIB =
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/scr/oppe/LAMMPS/fftw-2.1.5/include
FFT_PATH = -L/scr/oppe/LAMMPS/fftw-2.1.5/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpCC_r
CCFLAGS = $(PKGINC) -O3 -qnoipa -qlanglvl=oldmath \
-I/scr/oppe/LAMMPS/fftw-2.1.5/include -DFFT_FFTW
CCFLAGS = -O3 -qnoipa -qlanglvl=oldmath $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpCC_r
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -L/scr/oppe/LAMMPS/fftw-2.1.5/lib -lfftw
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O -qnoipa -qlanglvl=oldmath -bmaxdata:0x70000000 $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
pppm.o: pppm.cpp
$(CC) $(CCFLAGS) -D_ANSI_C_SOURCE -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

76
src/MAKE/Makefile.qed
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@ -1,50 +1,77 @@
# qed = CSRI cluster, Intel Xeons + Ethernet, mpiCC, MPICH, no FFTs
# qed = CSRI cluster, mpiCC, MPICH, no FFTs
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I/usr/local/mpich-1.2.6-eth/include
MPI_PATH = -L/usr/local/mpich-1.2.6-eth/lib
MPI_LIB = -lmpich
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpiCC
CCFLAGS = $(PKGINC) -O -I/usr/local/mpich-1.2.6-eth/include -DFFT_NONE
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpiCC
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpich
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
@ -64,4 +91,3 @@ lib: $(OBJ)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

57
src/MAKE/Makefile.ross
View File

@ -1,57 +0,0 @@
# ross = CPlant cluster (compile on taylor), c++, native MPI, DEC FFTs
SHELL = /bin/sh
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
CC = /usr/local/cplant/ross/current/bin/c++
CCFLAGS = $(PKGINC) -O -DFFT_DEC
DEPFLAGS = -M
LINK = /usr/local/cplant/ross/current/bin/c++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpi -lcxml
SYSLIB = $(PKGLIBSYS)
SIZE = size
# Link rule
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(SIZE) $(EXE)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

140
src/MAKE/Makefile.sdsc
View File

@ -2,103 +2,95 @@
SHELL = /bin/sh
.SUFFIXES: .cpp .u
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP -DLAMMPS_XDR
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I//usr/local/apps/V1R3/fftw-2.1.5d/include
FFT_PATH = -L/usr/local/apps/V1R3/fftw-2.1.5d/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = blrts_xlC \
-I/bgl/BlueLight/ppcfloor/bglsys/include \
-I//usr/local/apps/V1R3/fftw-2.1.5d/include/
CCFLAGS = $(PKGINC) -O2 -qarch=440 -qtune=440 \
-DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK -DLAMMPS_XDR
NOALIAS = -qalias=noansi
CC = blrts_xlC
CCFLAGS = -I/bgl/BlueLight/ppcfloor/bglsys/include $(EXTRA_INC) \
-O2 -qarch=440 -qtune=440
DEPFLAGS = -M -qmakedep=gcc
LINK = blrts_xlC
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
LINK = blrts_xlC
LINKFLAGS = -O $(EXTRA_PATH) \
-L/bgl/BlueLight/ppcfloor/bglsys/lib \
-L/opt/ibmcmp/xlf/bg/10.1/blrts_lib \
-L/opt/ibmcmp/vacpp/bg/8.0/blrts_lib \
-L/usr/local/apps/V1R3/fftw-2.1.5d/lib
USRLIB = $(PKGLIB) -lfftw -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -lm
SYSLIB = $(PKGLIBSYS)
-L/opt/ibmcmp/vacpp/bg/8.0/blrts_lib
LIB = $(EXTRA_LIB) -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) -MF$@ -c $<
# explicit overrides for files that violate ansi aliasing rules
pair.o : pair.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_table.o : pair_table.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_alloy_opt.o : pair_eam_alloy_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_fs_opt.o : pair_eam_fs_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_opt.o : pair_eam_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long_opt.o : pair_lj_charmm_coul_long_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_opt.o : pair_lj_cut_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_morse_opt.o : pair_morse_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long.o : pair_lj_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cmm_coul_long.o : pair_cg_cmm_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_coul_long.o: pair_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long.o : pair_lj_charmm_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long_tip4p.o : pair_lj_cut_coul_long_tip4p.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies

100
src/MAKE/Makefile.seaborg
View File

@ -2,71 +2,93 @@
SHELL = /bin/sh
.SUFFIXES: .cpp .u
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/usr/common/usg/fftw/2.1.5/include
FFT_PATH = -L/usr/common/usg/fftw/2.1.5/lib
FFT_LIB = -lfftw -lfftw_mpi
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpCC_r
CCFLAGS = $(PKGINC) -O2 -qnoipa -I/usr/common/usg/fftw/2.1.5/include -DFFT_FFTW
CCFLAGS = -O2 -qnoipa $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpCC_r
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw -lfftw_mpi
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O -L/usr/lib $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# --------- old section -------------
# Library target
# Compilation rules
#.cpp.o:
# $(CC) $(CCFLAGS) -c $<
# Individual dependencies
#$(OBJ): $(INC)
# --------- new section -------------
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
$(CC) $(CCFLAGS) -c $<
%.u:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) -c $<
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# Individual dependencies
DEPENDS = $(OBJ:.o=.u)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

72
src/MAKE/Makefile.serial
View File

@ -3,48 +3,76 @@
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# system-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from kspace package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# generally no need to edit this section
# unless additional compiler/linker flags or libraries needed for your machine
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = g++
CCFLAGS = -O -DFFT_NONE -I../STUBS $(PKGINC)
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = g++
LINKFLAGS = -O -L../STUBS $(PKGPATH) $(PKGPATHSYS)
USRLIB = -lmpi $(PKGLIB)
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

121
src/MAKE/Makefile.serial_debug
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@ -1,53 +1,77 @@
# serial_debug = Fedora Core 6, GNU gcc/g++ 4.1, FFTW2, no MPI, debug info
# serial_debug = RedHat Linux box, g++, no MPI, no FFTs
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = gcc
CCFLAGS = $(PKGINC) -g -Wall -W -O2 -funroll-loops \
-DFFT_FFTW -DLAMMPS_GZIP -fstrict-aliasing -I../STUBS
NOALIAS = -fno-strict-aliasing
CC = g++
CCFLAGS = -O -Wall -W -O2 -funroll-loops -fstrict-aliasing $(EXTRA_INC)
DEPFLAGS = -M
LINK = g++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -L../STUBS -lmpi -lfftw
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rcsv
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
@ -63,47 +87,6 @@ lib: $(OBJ)
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# explicit overrides for files that violate ansi aliasing rules
pair.o : pair.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_table.o : pair_table.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_alloy_opt.o : pair_eam_alloy_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_fs_opt.o : pair_eam_fs_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_opt.o : pair_eam_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long_opt.o : pair_lj_charmm_coul_long_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_opt.o : pair_lj_cut_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_morse_opt.o : pair_morse_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long.o : pair_lj_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_long.o : pair_cg_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_cut.o : pair_cg_cut_coul_cut.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long.o : pair_lj_charmm_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long_tip4p.o : pair_lj_cut_coul_long_tip4p.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)

79
src/MAKE/Makefile.solaris
View File

@ -3,53 +3,80 @@
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_NONE
FFT_PATH =
FFT_LIB =
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = c++
CCFLAGS = $(PKGINC) -O -I../STUBS -DFFT_NONE
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = c++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpi
SYSLIB =$(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
@ -62,5 +89,5 @@ lib: $(OBJ)
# Individual dependencies
$(OBJ): $(INC)
#include $(DEPENDS)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

96
src/MAKE/Makefile.spirit
View File

@ -1,57 +1,92 @@
# spirit = HP cluster with dual 3.4 GHz EM64T (64 bit), mpiCC, native MPI, FFTW
# spirit = HP cluster 64-bit, mpicxx, native MPI, FFTW
# users may wish to add the following (uncommented) to their .bashrc or equivalent:
SHELL = /bin/sh
# users may wish to add the following lines to their .bashrc or equivalent:
# if [ "$SNLCLUSTER" = "spirit" ]; then
# source /opt/modules/default/init/bash
# module load libraries/fftw-2.1.5_openmpi-1.2.2_mx_intel-9.1-f040-c045
# fi;
SHELL = /bin/sh
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
include Makefile.package
MPI_INC =
MPI_PATH =
MPI_LIB =
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFTW = /apps/x86_64/libraries/fftw/openmpi-1.2.2_mx_intel-9.1-f040-c045/fftw-2.1.5
FFT_INC = -DFFT_FFTW -I$(FFTW)/include
FFT_PATH = -L$(FFTW)/lib
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpicxx
OPTIMIZE = -O
CCFLAGS = $(PKGINC) $(OPTIMIZE) -DFFT_FFTW -I$(FFTW)/include
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw -lstdc++
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
@ -64,4 +99,3 @@ $(EXE): $(OBJ)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

83
src/MAKE/Makefile.storm
View File

@ -1,48 +1,79 @@
# storm = Cray Red Storm, Cray mpicxx, native MPI, FFTW
# storm = Cray Red Storm XT3, Cray CC, native MPI, FFTW
SHELL = /bin/sh
.SUFFIXES: .cpp .d
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB =
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I/projects/fftw/fftw-2.1.5/include
FFT_PATH =
FFT_LIB = -lfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = CC
CCFLAGS = $(PKGINC) -fastsse -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK \
-I/projects/fftw/fftw-2.1.5/include
CCFLAGS = -fastsse $(EXTRA_INC)
DEPFLAGS = -M
LINK = CC
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lfftw
SYSLIB =$(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

78
src/MAKE/Makefile.tacc
View File

@ -1,52 +1,80 @@
# g++ = UT Lonestar TACC machine, mpiCC, MPI, FFTW
# tacc = UT Lonestar TACC machine, mpiCC, MPI, FFTW
SHELL = /bin/sh
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
include Makefile.package
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFTW_INC = ${TACC_FFTW2_INC}
FFTW_LIB = ${TACC_FFTW2_LIB}
FFT_INC = -DFFT_FFTW -I${FFTW_INC}
FFT_PATH = -L${FFTW_LIB}
FFT_LIB = ${FFTW_LIB}/libfftw.a
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore
reax_SYSLIB = -lifcore
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/apps/intel/10.1/fc/lib
reax_SYSPATH = -L/opt/apps/intel/10.1/fc/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpiCC
CCFLAGS = -O -DFFT_FFTW -I${FFTW_INC} $(PKGINC)
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpiCC
LINKFLAGS = -O -L${FFTW_LIB} $(PKGPATH) $(PKGPATHSYS)
USRLIB = ${FFTW_LIB}/libfftw.a $(PKGLIB)
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB)
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target

86
src/MAKE/Makefile.tbird
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@ -1,7 +1,6 @@
# tbird = Dell cluster with dual 3.6 GHz Xeons, Intel mpicxx, native MPI, FFTW
# tbird = Dell cluster with Xeons, Intel mpicxx, native MPI, FFTW
SHELL = /bin/sh
.IGNORE:
# this Makefile builds LAMMPS for openMPI running on Tbird
# as of April 09, you want these modules loaded, which are not the default:
@ -23,49 +22,80 @@ SHELL = /bin/sh
# either interactively or via a batch script
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I$(FFTW_INCLUDE)
FFT_PATH =
FFT_LIB = $(BLASLIB) $(FFTW_LINK_LINE)
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = mpicxx
CCFLAGS = -O -DFFT_FFTW -I$(FFTW_INCLUDE) $(PKGINC)
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = mpicxx
LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS)
SYSLIB = -lm $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lstdc++ -lm
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
ARCHIVE = ar
ARFLAGS = -rc
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules

85
src/MAKE/Makefile.tesla
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@ -1,48 +1,84 @@
# tesla = 16-proc SGI Onyx3, g++, no MPI, SGI FFTs
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -I../STUBS
MPI_PATH = -L../STUBS
MPI_LIB = -lmpi
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_SGI
FFT_PATH =
FFT_LIB = -lcomplib.sgimath
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = g++
CCFLAGS = $(PKGINC) -O -I../STUBS -DFFT_SGI
CCFLAGS = -O $(EXTRA_INC)
DEPFLAGS = -M
LINK = g++
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpi
SYSLIB = $(PKGLIBSYS)
LINKFLAGS = -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lm -lcomplib.sgimath
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# Link rule
# ---------------------------------------------------------------------
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
# Library target
lib: $(OBJ)
$(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ)
# Compilation rules
%.o:%.cpp
@ -55,4 +91,3 @@ $(EXE): $(OBJ)
DEPENDS = $(OBJ:.o=.d)
include $(DEPENDS)

54
src/MAKE/Makefile.tflop
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@ -1,54 +0,0 @@
# tflop = Intel Tflops (compile on sasn100), ciCC, native MPI, Intel FFTs
SHELL = /bin/sh
.SUFFIXES: .cpp .d
.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
CC = ciCC
CCFLAGS = $(PKGINC) -O4 -Knoieee -DFFT_INTEL
DEPFLAGS = -M
LINK = ciCC
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -lmpi -lkmath
SYSLIB =$(PKGLIBSYS)
SIZE = xsize
# Link rule
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(SIZE) $(EXE)
# Compilation rules
.cpp.o:
$(CC) $(CCFLAGS) -c $<
# Individual dependencies
$(OBJ): $(INC)

133
src/MAKE/Makefile.xt3
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@ -1,54 +1,80 @@
# xt3 = PSC BigBen Cray XT3, GCC, native MPI, FFTW
# xt3 = PSC BigBen Cray XT3, CC, native MPI, FFTW
SHELL = /bin/sh
#.IGNORE:
# ---------------------------------------------------------------------
# System-specific settings
# edit as needed for your machine
# system-specific settings
# specify settings for LAMMPS features you will use
# additional system libs needed by LAMMPS libs
# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam)
# which needs these libs is not included in the LAMMPS build
# LAMMPS ifdef options, see doc/Section_start.html
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
LMP_INC = -DLAMMPS_GZIP -DLAMMPS_XDR
gpu_SYSLIBPATH = -L/usr/local/cuda/lib64
meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSLIBPATH =
# MPI library, can be src/STUBS dummy lib
# INC = path for mpi.h, MPI compiler settings
# PATH = path for MPI library
# LIB = name of MPI library
MPI_INC = -DMPICH_IGNORE_CXX_SEEK
MPI_PATH =
MPI_LIB = -lmpich -lpthread
# FFT library, can be -DFFT_NONE if not using PPPM from KSPACE package
# INC = -DFFT_FFTW, -DFFT_INTEL, -DFFT_NONE, etc, FFT compiler settings
# PATH = path for FFT library
# LIB = name of FFT library
FFT_INC = -DFFT_FFTW -I$(FFTW_INC)
FFT_PATH = -L$(FFTW_LIB)
FFT_LIB = -ldfftw
# additional system libraries needed by LAMMPS package libraries
# these settings are IGNORED if the corresponding LAMMPS package
# (e.g. gpu, meam) is NOT included in the LAMMPS build
# SYSLIB = names of libraries
# SYSPATH = paths of libraries
gpu_SYSLIB = -lcudart
meam_SYSLIB = -lifcore -lsvml -lompstub -limf
reax_SYSLIB = -lifcore -lsvml -lompstub -limf
user-atc_SYSLIB = -lblas -llapack
gpu_SYSPATH = -L/usr/local/cuda/lib64
meam_SYSPATH = -L/opt/intel/fce/10.0.023/lib
reax_SYSPATH = -L/opt/intel/fce/10.0.023/lib
user-atc_SYSPATH =
# ---------------------------------------------------------------------
# compiler/linker settings
# specify flags and libraries needed for your compiler
include Makefile.package
# compiler/linker settings
# NOTE: specify how to compile/link with MPI
# either an MPI installed on your machine, or the src/STUBS dummy lib
# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc
EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC)
EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(PKG_SYSPATH)
EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(PKG_SYSLIB)
CC = CC --target=catamount
CCFLAGS = $(PKGINC) -O3 -fomit-frame-pointer -finline-functions \
-Wall -Wno-unused -funroll-all-loops \
-DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK -DLAMMPS_XDR -I$(FFTW_INC)
NOALIAS = -fno-strict-aliasing
DEPFLAGS = -M
LINK = CC --target=catamount
LINKFLAGS = $(PKGPATH) $(PKGPATHSYS)
USRLIB = $(PKGLIB) -ldfftw -lgmalloc
SYSLIB =$(PKGLIBSYS)
SIZE = size
CC = CC
CCFLAGS = -O3 --target=catamount \
CCFLAGS = -fomit-frame-pointer -finline-functions \
-Wall -Wno-unused -funroll-all-loops $(EXTRA_INC)
DEPFLAGS = -M
LINK = CC
LINKFLAGS = --target=catamount -O $(EXTRA_PATH)
LIB = $(EXTRA_LIB) -lgmalloc
ARCHIVE = ar
ARFLAGS = -rc
SIZE = size
# ---------------------------------------------------------------------
# no need to edit below here
# build rules and dependencies
# no need to edit this section
# Link target
$(EXE): $(OBJ)
$(LINK) $(LINKFLAGS) $(OBJ) $(USRLIB) $(SYSLIB) -o $(EXE)
$(LINK) $(LINKFLAGS) $(OBJ) $(LIB) -o $(EXE)
$(SIZE) $(EXE)
@echo Run $(EXE) with yod/pbsyod -small_pages for maximum performance.
# Library target
@ -63,47 +89,6 @@ lib: $(OBJ)
%.d:%.cpp
$(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@
# explicit overrides for files that violate ansi aliasing rules
pair.o : pair.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_table.o : pair_table.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_alloy_opt.o : pair_eam_alloy_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_fs_opt.o : pair_eam_fs_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_eam_opt.o : pair_eam_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long_opt.o : pair_lj_charmm_coul_long_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_opt.o : pair_lj_cut_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_morse_opt.o : pair_morse_opt.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long.o : pair_lj_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_cut.o : pair_cg_cut_coul_cut.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_cg_cut_coul_long.o : pair_cg_cut_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_charmm_coul_long.o : pair_lj_charmm_coul_long.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
pair_lj_cut_coul_long_tip4p.o : pair_lj_cut_coul_long_tip4p.cpp
$(CC) $(CCFLAGS) $(NOALIAS) -c $<
# Individual dependencies
DEPENDS = $(OBJ:.o=.d)