These are the issues you need to address when editing a low-level Makefile for your machine. The only portion of the file you should need to edit is the first line and the "System-specific Settings" -section. +section, which has two parts. The first part lists additional system +libraries needed by certain LAMMPS libraries; see (2). The second +part is compiler and linker settings, as well as MPI and FFT settings; +see (3-9).
(1) Change the first line of Makefile.foo to list the word "foo" after the "#", and whatever other options you set. This is the line you will see if you just type "make".
-(2) Set the paths and flags for your C++ compiler, including +
(2) The system library section can be ignored unless you are building +LAMMPS with one or more of the listed LAMMPS packages that use these +libraries. See the section below for more details. The +SYSLIB settings are the libraries themselves. The SYSLIBPATH settings +are where they are located on your machine, which is typically only +needed if they are in some non-standard place, that is not in your +library search path. +
+(3) Set the paths and flags for your C++ compiler, including optimization flags. You can use g++, the open-source GNU compiler, which is available on all Unix systems. Vendor compilers often produce faster code. On boxes with Intel CPUs, we suggest using the @@ -163,7 +174,7 @@
-(3) If you want LAMMPS to run in parallel, you must have an MPI +
(4) If you want LAMMPS to run in parallel, you must have an MPI library installed on your platform. If you do not use "mpicc" as your compiler/linker, then Makefile.foo needs to specify where the mpi.h file (-I switch) and the libmpi.a library (-L switch) is found. If @@ -179,7 +190,7 @@ build, which can avoid problems that may arise when linking LAMMPS to the MPI library.
-(4) If you just want LAMMPS to run on a single processor, you can use +
(5) If you just want LAMMPS to run on a single processor, you can use the STUBS library in place of MPI, since you don't need an MPI library installed on your system. See the Makefile.serial file for how to specify the -I and -L switches. You will also need to build the STUBS @@ -194,7 +205,7 @@ ANSI-standard function clock() rolls over after an hour or so, and is therefore insufficient for timing long LAMMPS simulations.
-(5) If you want to use the particle-particle particle-mesh (PPPM) +
(6) If you want to use the particle-particle particle-mesh (PPPM) option in LAMMPS for long-range Coulombics, you must have a 1d FFT library installed on your platform. This is specified by a switch of the form -DFFT_XXX where XXX = INTEL, DEC, SGI, SCSL, or FFTW. All @@ -212,11 +223,11 @@ please send the developers an email; we'd like to add it to LAMMPS.
-(6) If you don't plan to use PPPM, you don't need an FFT library. Use +
(7) If you don't plan to use PPPM, you don't need an FFT library. Use a -DFFT_NONE switch in the CCFLAGS setting of Makefile.foo, or exclude the KSPACE package (see below).
-(7) There are a few other -D compiler switches you can set as part of +
(8) There are a few other -D compiler switches you can set as part of CCFLAGS. The read_data and dump commands will read/write gzipped files if you compile with -DLAMMPS_GZIP. It requires that your Unix support the "popen" command. Using one of the -DPACK_ARRAY, @@ -228,7 +239,7 @@ files available. See the Restrictions section of the dump command for details.
-(8) The DEPFLAGS setting is how the C++ compiler creates a dependency +
(9) The DEPFLAGS setting is how the C++ compiler creates a dependency file for each source file. This speeds re-compilation when source (*.cpp) or header (*.h) files are edited. Some compilers do not support dependency file creation, or may use a different switch than @@ -237,17 +248,6 @@ create a Makefile.foo patterned after Makefile.tflop, which uses different rules that do not involve dependency files.
-(9) The comments after the "System-specific Settings" heading refer to -Fortran, BLAS, GPU, etc system libraries. You only need to include -these settings if you intend to build LAMMPS with the optional -packages that use add-on LAMMPS libraries that need these system -libraries. See the section below for more details. If you -are not using these packages and their associated LAMMPS libraries, -then you can either comment out the relevant lines in the Makefile, or -leave the setting blank. If you do not do this, and your system does -not have the specified system library (e.g. a BLAS or CUDA library) -then you will get an error when you build LAMMPS. -
That's it. Once you have a correct Makefile.foo and you have pre-built the MPI and FFT libraries it will use, all you need to do from the src directory is type one of these 2 commands: @@ -517,24 +517,26 @@ LAMMPS. You must also include the package that uses and wraps the library before you build LAMMPS itself.
-As discussed in point (9) of this section above, there are +
As discussed in point (2) of this section above, there are settings in the low-level Makefile that specify additional system libraries needed by individual LAMMPS add-on libraries. These are the settings you must specify correctly in your low-level Makefile in lammps/src/MAKE, such as Makefile.foo:
-To use the user-atc package and library, the settings for LINKBLAS and -BLASLIB must be correct. This is so that the appropriate BLAS and -LAPACK libs, used by the user-atc library, can be found. -
-To use the gpu package and library, the settings for LINKGPU and -GPULIB must be correct. These are specific to the NVIDIA CUDA +
To use the gpu package and library, the settings for gpu_SYSLIB and +gpu_SYSLIBPATH must be correct. These are specific to the NVIDIA CUDA software which must be installed on your system.
To use the meam or reax packages and their libraries which are Fortran -based, the settings for LINKFORT and FORTLIB must be correct. This is -so that the C++ compiler can perform a cross-language link using the -appropriate system Fortran libraries. +based, the settings for meam_SYSLIB, reax_SYSLIB, meam_SYSLIBPATH, and +reax_SYSLIBPATH must be correct. This is so that the C++ compiler can +perform a cross-language link using the appropriate system Fortran +libraries. +
+To use the user-atc package and library, the settings for +user-atc_SYSLIB and user-atc_SYSLIBPATH must be correct. This is so +that the appropriate BLAS and LAPACK libs, used by the user-atc +library, can be found.
thermal = thermal coupling with field: temperature two_temperature = electron-phonon coupling with field, temperature and electron_temperature - hardy = Hardy on-the-fly post-processing -paramfile = file with material parameters (not specified for hardy type) + hardy = Hardy on-the-fly post-processing ++
Examples:
diff -Naur lammps-24Sep09/doc/fix_atc.txt lammps-28Sep09/doc/fix_atc.txt --- lammps-24Sep09/doc/fix_atc.txt 2009-09-24 11:49:17.000000000 -0600 +++ lammps-28Sep09/doc/fix_atc.txt 2009-09-24 12:06:18.000000000 -0600 @@ -17,7 +17,7 @@ type = {thermal} or {two_temperature} or {hardy} :l {thermal} = thermal coupling with field: temperature {two_temperature} = electron-phonon coupling with field, temperature and electron_temperature - {hardy} = Hardy on-the-fly post-processing + {hardy} = Hardy on-the-fly post-processing :pre paramfile = file with material parameters (not specified for {hardy} type) :l,ule [Examples:] diff -Naur lammps-24Sep09/lib/atc/README lammps-28Sep09/lib/atc/README --- lammps-24Sep09/lib/atc/README 2009-09-24 10:33:23.000000000 -0600 +++ lammps-28Sep09/lib/atc/README 2009-09-28 10:32:09.000000000 -0600 @@ -1,6 +1,7 @@ ATC (Atom To Continuum methods) -Reese Jones, Jeremy Templeton, Jonathan Zimmerman +Reese Jones, Jeremy Templeton, Jonathan Zimmerman (Sandia National Labs) +rjones, jatempl, jzimmer at sandia.gov September 2009 -------------- @@ -9,17 +10,20 @@ estimation and molecular dynamics-finite element coupling methods. This library must be built with a C++ compiler, before LAMMPS is -built, so LAMMPS can link against it. This library is dependent on the -system libraries MPI, BLAS and LAPACK which will be linked when LAMMPS -is built. +built, so LAMMPS can link against it. Build the library using one of the provided Makefiles or creating your own, specific to your compiler and system. For example: make -f Makefile.g++ -Note that the ATC library makes MPI calls, so you should -build it with the same MPI library that is used to build -LAMMPS, e.g. in the lammps/src/MAKE/Makefile.foo file. +Note that the ATC library makes MPI calls, so you must build it with +the same MPI library that is used to build LAMMPS, e.g. as specified +by settings in the lammps/src/MAKE/Makefile.foo file. If the build is successful, you should end up with a libatc.a file. + +When you build LAMMPS with this library, you must insure that the +settings in the lo-level Makefile (in lammps/src/MAKE) are correct for +user-atc-SYSLIB and user-atc_SYSLIBPATH, so the the appropriate BLAS +and LAPACK libraries on your system can be linked against. diff -Naur lammps-24Sep09/src/GPU/Install.csh lammps-28Sep09/src/GPU/Install.csh --- lammps-24Sep09/src/GPU/Install.csh 2009-08-13 15:36:58.000000000 -0600 +++ lammps-28Sep09/src/GPU/Install.csh 2009-09-28 10:08:11.000000000 -0600 @@ -5,8 +5,11 @@ if ($1 == 1) then sed -i -e 's/[^ \t]*gpu //' ../Makefile.package + sed -i -e 's/[^ \t]*gpu_[^ \t]*) //' ../Makefile.package sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/gpu |' ../Makefile.package sed -i -e 's|^PKGLIB =[ \t]*|&-lgpu |' ../Makefile.package + sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(gpu_SYSLIBPATH) |' ../Makefile.package + sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(gpu_SYSLIB) |' ../Makefile.package cp style_gpu.h tmp.h if (! -e ../pair_gayberne.cpp) then @@ -26,6 +29,7 @@ else if ($1 == 0) then sed -i -e 's/[^ \t]*gpu //' ../Makefile.package + sed -i -e 's/[^ \t]*gpu_[^ \t]*) //' ../Makefile.package rm ../style_gpu.h touch ../style_gpu.h diff -Naur lammps-24Sep09/src/MAKE/Makefile.altix lammps-28Sep09/src/MAKE/Makefile.altix --- lammps-24Sep09/src/MAKE/Makefile.altix 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.altix 2009-09-28 09:27:14.000000000 -0600 @@ -3,28 +3,39 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = icc CCFLAGS = $(PKGINC) -O2 -DFFT_SCSL -w DEPFLAGS = -M # one user needed icpc to link LINK = icc -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.bgl lammps-28Sep09/src/MAKE/Makefile.bgl --- lammps-24Sep09/src/MAKE/Makefile.bgl 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.bgl 2009-09-28 09:27:14.000000000 -0600 @@ -4,13 +4,30 @@ .SUFFIXES: .cpp .u .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC \ -I/bgl/BlueLight/ppcfloor/bglsys/include \ @@ -18,20 +35,14 @@ CCFLAGS = $(PKGINC) -O3 -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK DEPFLAGS = -M LINK = /opt/ibmcmp/vacpp/7.0/bin/blrts_xlC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) -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 = $(PKGLIB) -lxlopt -lxlomp_ser -lxl -lxlfmath -lm -lfftw \ -FORTLIB = -BLASLIB = -GPULIB = -lmpich.rts -lmsglayer.rts -lrts.rts -ldevices.rts -lmassv -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.cheetah lammps-28Sep09/src/MAKE/Makefile.cheetah --- lammps-24Sep09/src/MAKE/Makefile.cheetah 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.cheetah 2009-09-28 09:27:14.000000000 -0600 @@ -4,27 +4,38 @@ .SUFFIXES: .cpp .u .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpCC_r CCFLAGS = $(PKGINC) -O4 -qnoipa -I/usr/apps/include -DFFT_FFTW DEPFLAGS = -M LINK = mpCC_r -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.crockett lammps-28Sep09/src/MAKE/Makefile.crockett --- lammps-24Sep09/src/MAKE/Makefile.crockett 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.crockett 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpiCC CCFLAGS = $(PKGINC) -g -O -DFFT_NONE -DLAMMPS_GZIP DEPFLAGS = -M LINK = mpiCC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB =$(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.cygwin lammps-28Sep09/src/MAKE/Makefile.cygwin --- lammps-24Sep09/src/MAKE/Makefile.cygwin 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.cygwin 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpicxx CCFLAGS = $(PKGINC) -O -g -I/cygdrive/c/cygwin/fftw/include -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK DEPFLAGS = -M LINK = mpicxx -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.debian lammps-28Sep09/src/MAKE/Makefile.debian --- lammps-24Sep09/src/MAKE/Makefile.debian 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.debian 2009-09-28 09:27:14.000000000 -0600 @@ -3,31 +3,45 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = $(PKGINC) -g -O -I/usr/lib/mpich/include/ -DFFT_FFTW -DLAMMPS_GZIP DEPFLAGS = -M LINK = g++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.diesel lammps-28Sep09/src/MAKE/Makefile.diesel --- lammps-24Sep09/src/MAKE/Makefile.diesel 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.diesel 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = CC CCFLAGS = $(PKGINC) -64 -O -mp -DFFT_SCSL DEPFLAGS = -M LINK = CC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.encanto lammps-28Sep09/src/MAKE/Makefile.encanto --- lammps-24Sep09/src/MAKE/Makefile.encanto 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.encanto 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpicxx CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I/home/jlane/fftw-2.1.5/fftw DEPFLAGS = -M LINK = mpicxx -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lstdc++ -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size ARCHIVE = ar @@ -40,7 +51,6 @@ lib: $(OBJ) $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) - # Compilation rules %.o:%.cpp diff -Naur lammps-24Sep09/src/MAKE/Makefile.fink lammps-28Sep09/src/MAKE/Makefile.fink --- lammps-24Sep09/src/MAKE/Makefile.fink 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.fink 2009-09-28 09:27:14.000000000 -0600 @@ -2,27 +2,38 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = c++ CCFLAGS = $(PKGINC) -O -I../STUBS -I/sw/include -DFFT_FFTW DEPFLAGS = -M LINK = c++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule @@ -33,7 +44,6 @@ # Compilation rules - %.o:%.cpp $(CC) $(CCFLAGS) -c $< diff -Naur lammps-24Sep09/src/MAKE/Makefile.freebsd lammps-28Sep09/src/MAKE/Makefile.freebsd --- lammps-24Sep09/src/MAKE/Makefile.freebsd 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.freebsd 2009-09-28 09:27:14.000000000 -0600 @@ -2,27 +2,38 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpic++ CCFLAGS = $(PKGINC) -O3 -DFFT_FFTW DEPFLAGS = -M LINK = mpic++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule @@ -33,7 +44,6 @@ # Compilation rules - %.o:%.cpp $(CC) $(CCFLAGS) -c $< diff -Naur lammps-24Sep09/src/MAKE/Makefile.g++ lammps-28Sep09/src/MAKE/Makefile.g++ --- lammps-24Sep09/src/MAKE/Makefile.g++ 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.g++ 2009-09-28 09:26:47.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = -g -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK $(PKGINC) DEPFLAGS = -M LINK = g++ -LINKFORT = -L/opt/intel/fce/10.0.023/lib -LINKBLAS = -#LINKGPU = -L/usr/local/cuda/lib64 -LINKFLAGS = -g -O $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -g -O $(PKGPATH) $(PKGPATHSYS) USRLIB = -lfftw -lmpich $(PKGLIB) -FORTLIB = -lifcore -lsvml -lompstub -limf -BLASLIB = -lblas -llapack -#GPULIB = -lcudart -SYSLIB = -lpthread $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = -lpthread $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) @@ -46,7 +60,7 @@ %.d:%.cpp $(CC) $(CCFLAGS) $(DEPFLAGS) $< > $@ -# Individual dependencie +# Individual dependencies DEPENDS = $(OBJ:.o=.d) include $(DEPENDS) diff -Naur lammps-24Sep09/src/MAKE/Makefile.glory lammps-28Sep09/src/MAKE/Makefile.glory --- lammps-24Sep09/src/MAKE/Makefile.glory 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.glory 2009-09-28 09:27:14.000000000 -0600 @@ -19,27 +19,38 @@ # these same modules need to be loaded to submit a LAMMPS job, # either interactively or via a batch script +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpicxx CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW_INCLUDE} DEPFLAGS = -M LINK = mpicxx -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lstdc++ -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size ARCHIVE = ar ARFLAGS = -rc diff -Naur lammps-24Sep09/src/MAKE/Makefile.intel lammps-28Sep09/src/MAKE/Makefile.intel --- lammps-24Sep09/src/MAKE/Makefile.intel 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.intel 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = icpc CCFLAGS = $(PKGINC) -O2 -unroll -DFFT_FFTW -DLAMMPS_GZIP \ @@ -17,19 +34,16 @@ NOALIAS = -fno-strict-aliasing DEPFLAGS = -M LINK = icpc -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -L../STUBS -lmpi -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rcsv SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.intel_mkl lammps-28Sep09/src/MAKE/Makefile.intel_mkl --- lammps-24Sep09/src/MAKE/Makefile.intel_mkl 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.intel_mkl 2009-09-28 09:27:14.000000000 -0600 @@ -9,31 +9,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpiicc CCFLAGS = $(PKGINC) -O3 -fno-alias -ip -unroll0 -g -DMPICH_IGNORE_CXX_SEEK -DLAMMPS_GZIP -DFFT_FFTW -I/opt/intel/mkl/10.0.011/include/fftw DEPFLAGS = -M LINK = mpiicc -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) /opt/intel/mkl/10.0.011/lib/em64t/libfftw2xc_intel.a -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.liberty lammps-28Sep09/src/MAKE/Makefile.liberty --- lammps-24Sep09/src/MAKE/Makefile.liberty 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.liberty 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 @@ -29,16 +46,10 @@ CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW_INCLUDE} DEPFLAGS = -M LINK = mpiCC -LINKFORT = -LINKBLAS = -LINKGPU = -#LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +#LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.linux lammps-28Sep09/src/MAKE/Makefile.linux --- lammps-24Sep09/src/MAKE/Makefile.linux 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.linux 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = icc CCFLAGS = -O -DFFT_FFTW -DLAMMPS_GZIP -DMPICH_IGNORE_CXX_SEEK $(PKGINC) DEPFLAGS = -M LINK = icc -LINKFORT = -L/opt/intel/fce/10.0.023/lib -LINKBLAS = -#LINKGPU = -L/usr/local/cuda/lib64// -LINKFLAGS = -O $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS) USRLIB = -lfftw -lmpich $(PKGLIB) -FORTLIB = -lifcore -lsvml -lompstub -limf -BLASLIB = -#GPULIB = -lcudart -SYSLIB = -lpthread -lstdc++ $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = -lpthread -lstdc++ $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.mac lammps-28Sep09/src/MAKE/Makefile.mac --- lammps-24Sep09/src/MAKE/Makefile.mac 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.mac 2009-09-28 09:27:14.000000000 -0600 @@ -2,27 +2,38 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = c++ CCFLAGS = -O -DFFT_FFTW -I../STUBS $(PKGINC) DEPFLAGS = -M LINK = c++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = -O $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS) USRLIB = -lfftw ../STUBS/mpi.o $(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule @@ -33,7 +44,6 @@ # Compilation rules - %.o:%.cpp $(CC) $(CCFLAGS) -c $< diff -Naur lammps-24Sep09/src/MAKE/Makefile.mac_mpi lammps-28Sep09/src/MAKE/Makefile.mac_mpi --- lammps-24Sep09/src/MAKE/Makefile.mac_mpi 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.mac_mpi 2009-09-28 09:27:14.000000000 -0600 @@ -2,13 +2,30 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# additional system libs needed by LAMMPS libs +# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam) +# which needs these libs is not included in the LAMMPS build + +gpu_SYSLIB = -lcudart +meam_SYSLIB = -lifcore -lsvml -lompstub -limf +reax_SYSLIB = -lifcore -lsvml -lompstub -limf +user-atc_SYSLIB = -lblas -llapack + +gpu_SYSLIBPATH = -L/usr/local/cuda/lib64 +meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib +reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib +user-atc_SYSLIBPATH = + +include Makefile.package + +# compiler/linker settings +# NOTE: specify how to compile/link with MPI +# either an MPI installed on your machine, or the src/STUBS dummy lib +# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc FFTW = /sw @@ -16,15 +33,9 @@ CCFLAGS = -O -MMD -MG -DFFT_FFTW \ -I${FFTW}/include -DOMPI_SKIP_MPICXX $(PKGINC) LINK = mpic++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = -O -L${FFTW}/lib $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -O -L${FFTW}/lib $(PKGPATH) $(PKGPATHSYS) USRLIB = -lfftw $(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule @@ -35,7 +46,6 @@ # Compilation rules - %.o:%.cpp $(CC) $(CCFLAGS) -c $< diff -Naur lammps-24Sep09/src/MAKE/Makefile.odin lammps-28Sep09/src/MAKE/Makefile.odin --- lammps-24Sep09/src/MAKE/Makefile.odin 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.odin 2009-09-28 09:27:14.000000000 -0600 @@ -3,31 +3,45 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = $(PKGINC) -O -I/opt/mpich-mx/include -DFFT_NONE -DLAMMPS_GZIP DEPFLAGS = -M LINK = g++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpich -lmyriexpress -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.openmpi lammps-28Sep09/src/MAKE/Makefile.openmpi --- lammps-24Sep09/src/MAKE/Makefile.openmpi 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.openmpi 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpic++ CCFLAGS = $(PKGINC) -O2 -funroll-loops -DFFT_FFTW -DLAMMPS_GZIP \ @@ -17,19 +34,16 @@ NOALIAS = -fno-strict-aliasing DEPFLAGS = -M LINK = mpic++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rcsv SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.opensuse lammps-28Sep09/src/MAKE/Makefile.opensuse --- lammps-24Sep09/src/MAKE/Makefile.opensuse 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.opensuse 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = $(PKGINC) -O3 -I /opt/mpich/include/ -DFFT_FFTW -DLAMMPS_GZIP DEPFLAGS = -M LINK = g++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -ldfftw -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.pg lammps-28Sep09/src/MAKE/Makefile.pg --- lammps-24Sep09/src/MAKE/Makefile.pg 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.pg 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = pgCC -fast CCFLAGS = $(PKGINC) -I/usr/local/mpich-1.2.6/pg/include \ @@ -17,20 +34,17 @@ -DFFT_FFTW -DLAMMPS_GZIP DEPFLAGS = -M LINK = pgCC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) -L/usr/local/lib USRLIB = $(PKGLIB) -lfftw -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.power5 lammps-28Sep09/src/MAKE/Makefile.power5 --- lammps-24Sep09/src/MAKE/Makefile.power5 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.power5 2009-09-28 09:27:14.000000000 -0600 @@ -4,30 +4,44 @@ .SUFFIXES: .cpp .u .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpCC_r CCFLAGS = $(PKGINC) -O3 -qnoipa -qlanglvl=oldmath \ -I/scr/oppe/LAMMPS/fftw-2.1.5/include -DFFT_FFTW DEPFLAGS = -M LINK = mpCC_r -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -L/scr/oppe/LAMMPS/fftw-2.1.5/lib -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.qed lammps-28Sep09/src/MAKE/Makefile.qed --- lammps-24Sep09/src/MAKE/Makefile.qed 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.qed 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpiCC CCFLAGS = $(PKGINC) -O -I/usr/local/mpich-1.2.6-eth/include -DFFT_NONE DEPFLAGS = -M LINK = mpiCC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.ross lammps-28Sep09/src/MAKE/Makefile.ross --- lammps-24Sep09/src/MAKE/Makefile.ross 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.ross 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpi -lcxml -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.sdsc lammps-28Sep09/src/MAKE/Makefile.sdsc --- lammps-24Sep09/src/MAKE/Makefile.sdsc 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.sdsc 2009-09-28 09:27:14.000000000 -0600 @@ -4,13 +4,30 @@ .SUFFIXES: .cpp .u .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = blrts_xlC \ -I/bgl/BlueLight/ppcfloor/bglsys/include \ @@ -20,18 +37,12 @@ NOALIAS = -qalias=noansi DEPFLAGS = -M -qmakedep=gcc LINK = blrts_xlC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) -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 -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.seaborg lammps-28Sep09/src/MAKE/Makefile.seaborg --- lammps-24Sep09/src/MAKE/Makefile.seaborg 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.seaborg 2009-09-28 09:27:14.000000000 -0600 @@ -4,27 +4,38 @@ .SUFFIXES: .cpp .u .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpCC_r CCFLAGS = $(PKGINC) -O2 -qnoipa -I/usr/common/usg/fftw/2.1.5/include -DFFT_FFTW DEPFLAGS = -M LINK = mpCC_r -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lfftw_mpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.serial lammps-28Sep09/src/MAKE/Makefile.serial --- lammps-24Sep09/src/MAKE/Makefile.serial 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.serial 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = -O -DFFT_NONE -I../STUBS $(PKGINC) DEPFLAGS = -M LINK = g++ -LINKFORT = -L/opt/intel/fce/10.0.023/lib -LINKBLAS = -LINKGPU = -LINKFLAGS = -O -L../STUBS $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -O -L../STUBS $(PKGPATH) $(PKGPATHSYS) USRLIB = -lmpi $(PKGLIB) -FORTLIB = -lifcore -lsvml -lompstub -limf -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.serial_debug lammps-28Sep09/src/MAKE/Makefile.serial_debug --- lammps-24Sep09/src/MAKE/Makefile.serial_debug 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.serial_debug 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = gcc CCFLAGS = $(PKGINC) -g -Wall -W -O2 -funroll-loops \ @@ -17,19 +34,16 @@ NOALIAS = -fno-strict-aliasing DEPFLAGS = -M LINK = g++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -L../STUBS -lmpi -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rcsv SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.serial_icc lammps-28Sep09/src/MAKE/Makefile.serial_icc --- lammps-24Sep09/src/MAKE/Makefile.serial_icc 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.serial_icc 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = icc CCFLAGS = $(PKGINC) -O -I../STUBS -DFFT_NONE DEPFLAGS = -M LINK = icc -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.solaris lammps-28Sep09/src/MAKE/Makefile.solaris --- lammps-24Sep09/src/MAKE/Makefile.solaris 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.solaris 2009-09-28 09:27:14.000000000 -0600 @@ -2,31 +2,45 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = c++ CCFLAGS = $(PKGINC) -O -I../STUBS -DFFT_NONE DEPFLAGS = -M LINK = c++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) ARCHIVE = ar ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.spirit lammps-28Sep09/src/MAKE/Makefile.spirit --- lammps-24Sep09/src/MAKE/Makefile.spirit 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.spirit 2009-09-28 09:27:14.000000000 -0600 @@ -9,13 +9,30 @@ SHELL = /bin/sh .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 FFTW = /apps/x86_64/libraries/fftw/openmpi-1.2.2_mx_intel-9.1-f040-c045/fftw-2.1.5 @@ -24,15 +41,9 @@ CCFLAGS = $(PKGINC) $(OPTIMIZE) -DFFT_FFTW -I$(FFTW)/include DEPFLAGS = -M LINK = mpicxx -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lstdc++ -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.squall lammps-28Sep09/src/MAKE/Makefile.squall --- lammps-24Sep09/src/MAKE/Makefile.squall 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.squall 2009-09-28 09:27:14.000000000 -0600 @@ -10,27 +10,38 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = mpiCC CCFLAGS = $(PKGINC) -DFFT_FFTW -I/home/athomps/tools/fftw-2.1.5/fftw DEPFLAGS = -O2 -M LINK = mpiCC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.storm lammps-28Sep09/src/MAKE/Makefile.storm --- lammps-24Sep09/src/MAKE/Makefile.storm 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.storm 2009-09-28 09:27:14.000000000 -0600 @@ -4,28 +4,39 @@ .SUFFIXES: .cpp .d .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = CC CCFLAGS = $(PKGINC) -fastsse -DFFT_FFTW -DMPICH_IGNORE_CXX_SEEK \ -I/projects/fftw/fftw-2.1.5/include DEPFLAGS = -M LINK = CC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.tacc lammps-28Sep09/src/MAKE/Makefile.tacc --- lammps-24Sep09/src/MAKE/Makefile.tacc 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.tacc 2009-09-28 09:27:14.000000000 -0600 @@ -2,13 +2,30 @@ SHELL = /bin/sh +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 FFTW_INC = ${TACC_FFTW2_INC} FFTW_LIB = ${TACC_FFTW2_LIB} @@ -17,18 +34,15 @@ CCFLAGS = -O -DFFT_FFTW -I${FFTW_INC} $(PKGINC) DEPFLAGS = -M LINK = mpiCC -LINKFORT = -L/opt/apps/intel/10.1/fc/lib -LINKBLAS = -LINKGPU = -LINKFLAGS = -O -L${FFTW_LIB} $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = -O -L${FFTW_LIB} $(PKGPATH) $(PKGPATHSYS) USRLIB = ${FFTW_LIB}/libfftw.a $(PKGLIB) -FORTLIB = -lifcore -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) ARFLAGS = -rc SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.tbird lammps-28Sep09/src/MAKE/Makefile.tbird --- lammps-24Sep09/src/MAKE/Makefile.tbird 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.tbird 2009-09-28 09:27:14.000000000 -0600 @@ -22,27 +22,37 @@ # these same modules need to be loaded to submit a LAMMPS job, # either interactively or via a batch script +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# additional system libs needed by LAMMPS libs +# NOTE: these settings are ignored if the LAMMPS package (e.g. gpu, meam) +# which needs these libs is not included in the LAMMPS build + +gpu_SYSLIB = -lcudart +meam_SYSLIB = -lifcore -lsvml -lompstub -limf +reax_SYSLIB = -lifcore -lsvml -lompstub -limf +user-atc_SYSLIB = -lblas -llapack + +gpu_SYSLIBPATH = -L/usr/local/cuda/lib64 +meam_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib +reax_SYSLIBPATH = -L/opt/intel/fce/10.0.023/lib +user-atc_SYSLIBPATH = + +include Makefile.package + +# compiler/linker settings +# NOTE: specify how to compile/link with MPI +# either an MPI installed on your machine, or the src/STUBS dummy lib +# NOTE: specify an FFT option, e.g. -DFFT_NONE, -DFFT_FFTW, etc CC = mpicxx CCFLAGS = -O -DFFT_FFTW -I$(FFTW_INCLUDE) $(PKGINC) DEPFLAGS = -M LINK = mpicxx -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = -O $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) -USRLIB = $(BLASLIB) $(FFTW_LINK_LINE) -lstdc++ $(PKGLIB) -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = -lm $(FORTLIB) $(BLASLIB) $(GPULIB) +LINKFLAGS = -O $(PKGPATH) $(PKGPATHSYS) +SYSLIB = -lm $(PKGLIBSYS) SIZE = size ARCHIVE = ar ARFLAGS = -rc diff -Naur lammps-24Sep09/src/MAKE/Makefile.tesla lammps-28Sep09/src/MAKE/Makefile.tesla --- lammps-24Sep09/src/MAKE/Makefile.tesla 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.tesla 2009-09-28 09:27:14.000000000 -0600 @@ -3,27 +3,38 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = g++ CCFLAGS = $(PKGINC) -O -I../STUBS -DFFT_SGI DEPFLAGS = -M LINK = g++ -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpi -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.tflop lammps-28Sep09/src/MAKE/Makefile.tflop --- lammps-24Sep09/src/MAKE/Makefile.tflop 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.tflop 2009-09-28 09:27:14.000000000 -0600 @@ -4,27 +4,38 @@ .SUFFIXES: .cpp .d .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lmpi -lkmath -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) SIZE = xsize # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.valor lammps-28Sep09/src/MAKE/Makefile.valor --- lammps-24Sep09/src/MAKE/Makefile.valor 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.valor 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh .IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 FFTW = /apps/libraries/fftw-2.1.5 @@ -17,15 +34,9 @@ CCFLAGS = $(PKGINC) -O -DFFT_FFTW -I${FFTW}/include DEPFLAGS = -M LINK = mpiCC -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -lfftw -lstdc++ -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB = $(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB = $(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MAKE/Makefile.xt3 lammps-28Sep09/src/MAKE/Makefile.xt3 --- lammps-24Sep09/src/MAKE/Makefile.xt3 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.xt3 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = CC --target=catamount CCFLAGS = $(PKGINC) -O3 -fomit-frame-pointer -finline-functions \ @@ -18,17 +35,14 @@ NOALIAS = -fno-strict-aliasing DEPFLAGS = -M LINK = CC --target=catamount -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) USRLIB = $(PKGLIB) -ldfftw -lgmalloc -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) SIZE = size +# --------------------------------------------------------------------- +# no need to edit below here + # Link target $(EXE): $(OBJ) diff -Naur lammps-24Sep09/src/MAKE/Makefile.ydl lammps-28Sep09/src/MAKE/Makefile.ydl --- lammps-24Sep09/src/MAKE/Makefile.ydl 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/MAKE/Makefile.ydl 2009-09-28 09:27:14.000000000 -0600 @@ -3,13 +3,30 @@ SHELL = /bin/sh #.IGNORE: +# --------------------------------------------------------------------- # System-specific settings +# edit as needed for your machine -# LINKFORT/FORTLIB settings can be removed if not using meam or reax packages -# LINKBLAS/BLASLIB settings can be removed if not using user-atc package -# LINKGPU/GPULIB settings can be removed if not using gpu package - -include Makefile.package +# 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 = xlc -q64 CCFLAGS = $(PKGINC) -g -O -I/opt/mpich/include \ @@ -17,16 +34,10 @@ -DFFT_FFTW -DLAMMPS_LAMMPS_GZIP DEPFLAGS = -M LINK = xlc -q64 -LINKFORT = -LINKBLAS = -LINKGPU = -LINKFLAGS = $(PKGPATH) $(LINKFORT) $(LINKBLAS) $(LINKGPU) +LINKFLAGS = $(PKGPATH) $(PKGPATHSYS) -L/usr/local/lib -lstdc++ -lc USRLIB = $(PKGLIB) -lfftw -lmpich -FORTLIB = -BLASLIB = -GPULIB = -SYSLIB =$(FORTLIB) $(BLASLIB) $(GPULIB) +SYSLIB =$(PKGLIBSYS) SIZE = size # Link rule diff -Naur lammps-24Sep09/src/MEAM/Install.csh lammps-28Sep09/src/MEAM/Install.csh --- lammps-24Sep09/src/MEAM/Install.csh 2009-08-13 15:36:58.000000000 -0600 +++ lammps-28Sep09/src/MEAM/Install.csh 2009-09-28 10:08:11.000000000 -0600 @@ -4,9 +4,12 @@ if ($1 == 1) then sed -i -e 's/[^ \t]*meam //' ../Makefile.package + sed -i -e 's/[^ \t]*meam_[^ \t]*) //' ../Makefile.package sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/meam |' ../Makefile.package sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/meam |' ../Makefile.package sed -i -e 's|^PKGLIB =[ \t]*|&-lmeam |' ../Makefile.package + sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(meam_SYSLIBPATH) |' ../Makefile.package + sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(meam_SYSLIB) |' ../Makefile.package cp style_meam.h .. @@ -17,6 +20,7 @@ else if ($1 == 0) then sed -i -e 's/[^ \t]*meam //' ../Makefile.package + sed -i -e 's/[^ \t]*meam_[^ \t]*) //' ../Makefile.package rm ../style_meam.h touch ../style_meam.h diff -Naur lammps-24Sep09/src/Makefile.package lammps-28Sep09/src/Makefile.package --- lammps-24Sep09/src/Makefile.package 2009-09-28 10:32:23.000000000 -0600 +++ lammps-28Sep09/src/Makefile.package 2009-09-28 10:33:06.000000000 -0600 @@ -1,6 +1,9 @@ # Settings for libraries used by specific LAMMPS packages # this file is auto-edited when those packages are included/excluded -PKGINC = -PKGPATH = -PKGLIB = +PKGINC = +PKGPATH = +PKGLIB = + +PKGPATHSYS = +PKGLIBSYS = diff -Naur lammps-24Sep09/src/REAX/Install.csh lammps-28Sep09/src/REAX/Install.csh --- lammps-24Sep09/src/REAX/Install.csh 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/REAX/Install.csh 2009-09-28 10:08:11.000000000 -0600 @@ -4,9 +4,12 @@ if ($1 == 1) then sed -i -e 's/[^ \t]*reax //' ../Makefile.package + sed -i -e 's/[^ \t]*reax_[^ \t]*) //' ../Makefile.package sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/reax |' ../Makefile.package sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/reax |' ../Makefile.package sed -i -e 's|^PKGLIB =[ \t]*|&-lreax |' ../Makefile.package + sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(reax_SYSLIBPATH) |' ../Makefile.package + sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(reax_SYSLIB) |' ../Makefile.package cp style_reax.h .. @@ -20,6 +23,7 @@ else if ($1 == 0) then sed -i -e 's/[^ \t]*reax //' ../Makefile.package + sed -i -e 's/[^ \t]*reax_[^ \t]*) //' ../Makefile.package rm ../style_reax.h touch ../style_reax.h diff -Naur lammps-24Sep09/src/USER-ACKLAND/Install.csh lammps-28Sep09/src/USER-ACKLAND/Install.csh --- lammps-24Sep09/src/USER-ACKLAND/Install.csh 2007-10-03 10:28:14.000000000 -0600 +++ lammps-28Sep09/src/USER-ACKLAND/Install.csh 2009-09-25 09:15:47.000000000 -0600 @@ -2,11 +2,11 @@ if ($1 == 1) then - cp -p style_user_ackland.h .. + cp style_user_ackland.h .. - cp -p compute_ackland_atom.cpp .. + cp compute_ackland_atom.cpp .. - cp -p compute_ackland_atom.h .. + cp compute_ackland_atom.h .. else if ($1 == 0) then diff -Naur lammps-24Sep09/src/USER-ATC/Install.csh lammps-28Sep09/src/USER-ATC/Install.csh --- lammps-24Sep09/src/USER-ATC/Install.csh 2009-09-24 10:30:58.000000000 -0600 +++ lammps-28Sep09/src/USER-ATC/Install.csh 2009-09-28 10:08:11.000000000 -0600 @@ -4,9 +4,12 @@ if ($1 == 1) then sed -i -e 's/[^ \t]*atc //' ../Makefile.package + sed -i -e 's/[^ \t]*atc_[^ \t]*) //' ../Makefile.package sed -i -e 's|^PKGINC =[ \t]*|&-I../../lib/atc |' ../Makefile.package sed -i -e 's|^PKGPATH =[ \t]*|&-L../../lib/atc |' ../Makefile.package sed -i -e 's|^PKGLIB =[ \t]*|&-latc |' ../Makefile.package + sed -i -e 's|^PKGPATHSYS =[ \t]*|&$(user-atc_SYSLIBPATH) |' ../Makefile.package + sed -i -e 's|^PKGLIBSYS =[ \t]*|&$(user-atc_SYSLIB) |' ../Makefile.package cp style_user_atc.h .. @@ -16,6 +19,7 @@ else if ($1 == 0) then sed -i -e 's/[^ \t]*atc //' ../Makefile.package + sed -i -e 's/[^ \t]*atc_[^ \t]*) //' ../Makefile.package rm ../style_user_atc.h touch ../style_user_atc.h diff -Naur lammps-24Sep09/src/style.h lammps-28Sep09/src/style.h --- lammps-24Sep09/src/style.h 2009-09-02 10:24:00.000000000 -0600 +++ lammps-28Sep09/src/style.h 2009-09-25 09:15:47.000000000 -0600 @@ -386,7 +386,8 @@ #include "style_reax.h" #include "style_xtc.h" -// user add-ons: individual classes and packages +// package and user add-ons +#include "style_packages.h" #include "style_user.h" #include "style_user_packages.h" diff -Naur lammps-24Sep09/src/style_packages.h lammps-28Sep09/src/style_packages.h --- lammps-24Sep09/src/style_packages.h 1969-12-31 17:00:00.000000000 -0700 +++ lammps-28Sep09/src/style_packages.h 2009-09-25 09:15:47.000000000 -0600 @@ -0,0 +1,31 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +// style flies for packages + +#include "style_asphere.h" +#include "style_class2.h" +#include "style_colloid.h" +#include "style_dipole.h" +#include "style_dpd.h" +#include "style_gpu.h" +#include "style_granular.h" +#include "style_kspace.h" +#include "style_manybody.h" +#include "style_meam.h" +#include "style_molecule.h" +#include "style_opt.h" +#include "style_peri.h" +#include "style_poems.h" +#include "style_reax.h" +#include "style_xtc.h"