Useful Makefiles - Revision history

import>Cen1001: /* Workstations */

2010-07-09T09:53:29Z

Workstations

← Older revision		Revision as of 09:53, 9 July 2010
Line 517:		Line 517:

	It is quite easy to write a simple script which uses makedepf90 to generate a makefile for different compilers/optimisation levels as required and is suited for a wide variety of projects (ie is rather independent of the codebase).		It is quite easy to write a simple script which uses makedepf90 to generate a makefile for different compilers/optimisation levels as required and is suited for a wide variety of projects (ie is rather independent of the codebase).

			=== gromacs on Ubuntu workstation ===

			The gcc on the Ubuntu machines needs an extra flag to build a working gromacs 4.0.5.

			CFLAGS="-U_FORTIFY_SOURCE" ./configure --enable-float --enable-threads --prefix=/path/to/whereever
			make
			make install

import>El316: /* CP2K and OPTIM */

2009-10-07T10:40:42Z

CP2K and OPTIM

← Older revision		Revision as of 10:40, 7 October 2009
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	mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver cp2kdriver.f90 -FR -O0 -heap-arrays 64		mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver cp2kdriver.f90 -FR -O0 -heap-arrays 64
	-L/home/el316/cp2koptim2/lib/Linux-x86-64-intel/optim2/ -lcp2k_lib -lcp2k_base_lib -lcp2k_fft_lib		-L/home/el316/cp2koptim2/lib/Linux-x86-64-intel/optim2/ -lcp2k_lib -lcp2k_base_lib -lcp2k_fft_lib
	-L/usr/local/shared/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_em64t		-L/usr/local/shared/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_em64t -lguide -L/home/el316/lib/
	-~~lguide~~ -L/home/el316/~~lib~~/ ~~-lfftw3 -lderiv -lint~~ /~~home/el316/cp2koptim2~~/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lfftw3 /home/el316/cp2koptim2/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o -lderiv -lint -lstdc++ -pthread

	It should create a working executable called cp2kdriver in the same folder as the CP2K executable "cp2k.optim2". If all compilations above were successful, you should now be able to make combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).		It should create a working executable called cp2kdriver in the same folder as the CP2K executable "cp2k.optim2". If all compilations above were successful, you should now be able to make combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).

import>El316: /* CP2K */

2009-10-06T16:12:35Z

CP2K

← Older revision		Revision as of 16:12, 6 October 2009
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	$(MKLPATH)/libguide.a \		$(MKLPATH)/libguide.a \
	$(LIBPATH)/libfftw3.a \		$(LIBPATH)/libfftw3.a \
	$(CP2KPATH)/libint_tools/libint_cpp_wrapper.o \		$(CP2KPATH)/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o \
	$(LIBPATH)/libderiv.a \		$(LIBPATH)/libderiv.a \
	$(LIBPATH)/libint.a \		$(LIBPATH)/libint.a \
Line 456:		Line 456:
	$(MKLPATH)/libguide.a \		$(MKLPATH)/libguide.a \
	$(LIBPATH)/libfftw3.a \		$(LIBPATH)/libfftw3.a \
	$(CP2KPATH)/libint_tools/libint_cpp_wrapper.o \		$(CP2KPATH)/tools/hfx_tools/libint_tools/libint_cpp_wrapper.o \
	$(LIBPATH)/libderiv.a \		$(LIBPATH)/libderiv.a \
	$(LIBPATH)/libint.a \		$(LIBPATH)/libint.a \
Line 464:		Line 464:
	OBJECTS_ARCHITECTURE = machine_intel.o		OBJECTS_ARCHITECTURE = machine_intel.o

	The above architecture files should be copied to the "/arch" directory of the ~~cp2k~~ ~~distribution~~. Following the naming scheme of the arch files already present in this folder I have chosen to call them "Linux-x86-64-intel.optim" and "Linux-x86-64-intel.optim2" for repectively the serial and parallel arch-file. Both files can also be found in the my public folder (/home/el316/public) on mek-quake. For the final step of the actual compilation you should go to the "/makefiles" folder of the cp2k directory and type:		The above architecture files should be copied to the "/arch" directory of respectively the cp2koptim and cp2koptim2 folder. Following the naming scheme of the arch files already present in this folder I have chosen to call them "Linux-x86-64-intel.optim" and "Linux-x86-64-intel.optim2" for repectively the serial and parallel arch-file. Both files can also be found in the my public folder (/home/el316/public) on mek-quake. For the final step of the actual compilation you should go to the "/makefiles" folder of the cp2k directory and type:

	make VERSION=optim ARCH=Linux-x86-64-intel > compilations.inf		make VERSION=optim ARCH=Linux-x86-64-intel > compilations.inf

import>El316: /* CP2K */

2009-10-06T16:10:18Z

CP2K

← Older revision		Revision as of 16:10, 6 October 2009
Line 313:		Line 313:
	=== CP2K ===		=== CP2K ===

	The most recent version of cp2k can be obtained through anonymous CVS access. Typing the following will create a cp2k directory and download the source code:		The most recent version of cp2k can be obtained through anonymous CVS access. Typing the following will create a cp2k directory and download the source code (if asked for a password just press enter):

	touch $HOME/.cvspass		touch $HOME/.cvspass
Line 376:		Line 376:
	Just go to the libint_tools directory of cp2k		Just go to the libint_tools directory of cp2k

	cd cp2k/libint_tools		cd cp2k/tools/hfx_tools/libint_tools

	and type:		and type:

	icc -c libint_cpp_wrapper.cpp -I/home/el316/include		icc -O3 -c libint_cpp_wrapper.cpp -I/home/el316/include

	The include folder above should have been created when you compiled the LIBINT code. You should now have created the object file libint_cpp_wrapper.o.		The include folder above should have been created when you compiled the LIBINT code. You should now have created the object file libint_cpp_wrapper.o.

	~~Last~~ ~~but~~ not ~~least~~ a working architecture file should be created. The following two files should work on mek-quake for respectively a serial and parallel build:		For simplicity I usually at this point make two copies of the cp2k folder. One called cp2koptim (for the serial build which however will not be used alot) and cp2koptim2 (for the parallel build). Before we can compile the cp2k code first a working architecture file should be created. The following two files should work on mek-quake for respectively a serial and parallel build:

	# Serial build / Mek-quake		# Serial build / Mek-quake
Line 401:		Line 401:
	LD = ifort		LD = ifort
	AR = ar -r		AR = ar -r
	DFLAGS = -D__INTEL -D__FFTSG -D__FFT3W -D__LIBINT		DFLAGS = -D__INTEL -D__FFTSG -D__FFT3W -D__HAS_NO_ISO_C_BINDING -D__LIBINT
	MKLPATH = /usr/local/shared/intel/mkl/10.1.0.015/lib/em64t		MKLPATH = /usr/local/shared/intel/mkl/10.1.0.015/lib/em64t
	INTLIB = /usr/local/shared/intel/fce/10.1.015/lib		INTLIB = /usr/local/shared/intel/fce/10.1.015/lib
Line 440:		Line 440:
	AR = ar -r		AR = ar -r
	DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -D__SCALAPACK \		DFLAGS = -D__INTEL -D__FFTSG -D__FFTW3 -D__parallel -D__BLACS -D__SCALAPACK \
	-D__LIBINT		-D__HAS_NO_ISO_C_BINDING -D__LIBINT
	MKLPATH = /usr/local/shared/intel/mkl/10.1.0.015/lib/em64t		MKLPATH = /usr/local/shared/intel/mkl/10.1.0.015/lib/em64t
	INTLIB = /usr/local/shared/intel/fce/10.1.015/lib		INTLIB = /usr/local/shared/intel/fce/10.1.015/lib

import>El316: /* CP2K */

2009-07-22T11:36:38Z

CP2K

← Older revision		Revision as of 11:36, 22 July 2009
Line 464:		Line 464:
	OBJECTS_ARCHITECTURE = machine_intel.o		OBJECTS_ARCHITECTURE = machine_intel.o

	The above architecture files should be copied to the "/arch" directory of the cp2k distribution. Following the naming scheme of the arch files already present in this folder I have chosen to call them "Linux-x86-64-intel.~~meks~~" and "Linux-x86-64-intel.~~mekp~~". Both files can be found in the /home/el316/public ~~folder~~ on mek-quake. For the final step of the actual compilation you should go to the "/makefiles" folder of the cp2k directory and type:		The above architecture files should be copied to the "/arch" directory of the cp2k distribution. Following the naming scheme of the arch files already present in this folder I have chosen to call them "Linux-x86-64-intel.optim" and "Linux-x86-64-intel.optim2" for repectively the serial and parallel arch-file. Both files can also be found in the my public folder (/home/el316/public) on mek-quake. For the final step of the actual compilation you should go to the "/makefiles" folder of the cp2k directory and type:

	make VERSION=~~meks~~ ARCH=Linux-x86-64-intel > ~~complations~~.inf		make VERSION=optim ARCH=Linux-x86-64-intel > compilations.inf
	make VERSION=~~mekp~~ ARCH=Linux-x86-64-intel > ~~complationp~~.inf		make VERSION=optim2 ARCH=Linux-x86-64-intel > compilationp.inf

	If everything went well, this should create ~~two~~ working executables ~~called~~ "cp2k.~~meks~~" ~~and~~ "cp2k.~~mekp~~" in the "/exe/Linux-x86-64-intel" folder of cp2k. Note that redirecting the output to the files "~~complations~~.inf" and "~~complationp~~.inf" makes sure that only the warnings and error messages are shown on screen. Some warnings during compilation time are perfectly normal. In case of a first time compilation of the code, it is advisable to leave out the optimizations and replace the FCFLAGS variable in the architecture file by: "$(COMFLAGS) -O0 -heap-arrays 64". The -heap-arrays 64 option should always be there, otherwise you will almost certainly encounter segmentation faults during exectution of the code.		If everything went well, this should create the working executables "cp2k.optim" or "cp2k.optim2" in the "/exe/Linux-x86-64-intel" folder of cp2k. Note that redirecting the output to the files "compilations.inf" and "compilationp.inf" makes sure that only the warnings and error messages are shown on screen. Some warnings during compilation time are perfectly normal. In case of a first time compilation of the code, it is advisable to leave out the optimizations and replace the FCFLAGS variable in the architecture file by: "$(COMFLAGS) -O0 -heap-arrays 64". The -heap-arrays 64 option should always be there, otherwise you will almost certainly encounter segmentation faults during exectution of the code.

	====CP2K and OPTIM====		====CP2K and OPTIM====

	The CP2K code can now also be used together with the OPTIM program. For this a little program (cp2kdriver.f90) has to be compiled, which will make it possible for the OPTIM code to call the CP2K program. The program can be found in my public folder on mek-quake (/home/el316/public). Just copy the cp2kdriver.f90 program to your home folder and type as one line with of course all el316's substituted by your userid:		The parallel CP2K code can now also be used together with the OPTIM program. For this a little program (cp2kdriver.f90) has to be compiled, which will make it possible for the OPTIM code to call the CP2K program. The program can be found in my public folder on mek-quake (/home/el316/public). Just copy the cp2kdriver.f90 program to your home folder and type as one line with of course all el316's substituted by your userid:

	mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver cp2kdriver.f90 -FR -O0 -heap-arrays 64		mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver cp2kdriver.f90 -FR -O0 -heap-arrays 64
Line 480:		Line 480:
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	It should create a working executable called cp2kdriver in the same folder as the CP2K executable "cp2k.optim2". If all compilations above were successful, you should now be able to ~~run~~ combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).		It should create a working executable called cp2kdriver in the same folder as the CP2K executable "cp2k.optim2". If all compilations above were successful, you should now be able to make combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).

	== Workstations ==		== Workstations ==

import>El316: /* CP2K and OPTIM */

2009-07-22T11:29:19Z

CP2K and OPTIM

← Older revision		Revision as of 11:29, 22 July 2009
Line 473:		Line 473:
	====CP2K and OPTIM====		====CP2K and OPTIM====

	The CP2K code can now also be used together with the OPTIM program. For this a little program (~~main~~.f90) has to be compiled, which will make it possible for OPTIM code to call the CP2K program. The program can be found in my public folder. Just copy the ~~main~~.f90 program to your home folder and type as one line:		The CP2K code can now also be used together with the OPTIM program. For this a little program (cp2kdriver.f90) has to be compiled, which will make it possible for the OPTIM code to call the CP2K program. The program can be found in my public folder on mek-quake (/home/el316/public). Just copy the cp2kdriver.f90 program to your home folder and type as one line with of course all el316's substituted by your userid:

	~~ifort~~ -o /home/el316/~~cp2koptim~~/exe/Linux-x86-64-intel/cp2kdriver ~~main~~.f90 -FR -O0 -heap-arrays 64		mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver cp2kdriver.f90 -FR -O0 -heap-arrays 64
	-L/home/el316/cp2koptim/lib/Linux-x86-64-intel/optim/ -lcp2k_lib -lcp2k_base_lib -lcp2k_fft_lib
	-L/usr/local/shared/intel/mkl/10.1.0.015/lib/em64t -lmkl_em64t -lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint
	/home/el316/cp2koptim/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	or

	mpif90 -o /home/el316/cp2koptim2/exe/Linux-x86-64-intel/cp2kdriver main.f90 -FR -O0 -heap-arrays 64
	-L/home/el316/cp2koptim2/lib/Linux-x86-64-intel/optim2/ -lcp2k_lib -lcp2k_base_lib -lcp2k_fft_lib		-L/home/el316/cp2koptim2/lib/Linux-x86-64-intel/optim2/ -lcp2k_lib -lcp2k_base_lib -lcp2k_fft_lib
	-L/usr/local/shared/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_em64t		-L/usr/local/shared/intel/mkl/10.1.0.015/lib/em64t -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_em64t
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	~~for respectively a serial or parallel build.~~ It should create a working executable called cp2kdriver in the same folder as the CP2K ~~executables "cp2k.meks" and~~ "cp2k.~~mekp~~". If all compilations above were successful, you should now be able to run combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).		It should create a working executable called cp2kdriver in the same folder as the CP2K executable "cp2k.optim2". If all compilations above were successful, you should now be able to run combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).

	== Workstations ==		== Workstations ==

import>El316: /* CP2K and OPTIM */

2009-07-20T13:58:22Z

CP2K and OPTIM

← Older revision		Revision as of 13:58, 20 July 2009
Line 487:		Line 487:
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables "cp2k.meks" and "cp2k.mekp".		for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables "cp2k.meks" and "cp2k.mekp". If all compilations above were successful, you should now be able to run combined OPTIM/CP2K runs, by specifying the "CP2K" keyword in the odata file (see OPTIM documentation for its exact use).

	If all compilations were successful you should now be able to run combined OPTIM/CP2K runs. For this purpose the keyword "CP2K" was added to the keyword list of OPTIM (see OPTIM documentation for its use).

	== Workstations ==		== Workstations ==

import>El316: /* CP2K and OPTIM */

2009-07-20T13:56:27Z

CP2K and OPTIM

← Older revision		Revision as of 13:56, 20 July 2009
Line 487:		Line 487:
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables "cp2k.meks" and "cp2k.mekp"		for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables "cp2k.meks" and "cp2k.mekp".

			If all compilations were successful you should now be able to run combined OPTIM/CP2K runs. For this purpose the keyword "CP2K" was added to the keyword list of OPTIM (see OPTIM documentation for its use).

	== Workstations ==		== Workstations ==

import>El316: /* CP2K and OPTIM */

2009-07-20T13:33:10Z

CP2K and OPTIM

← Older revision		Revision as of 13:33, 20 July 2009
Line 487:		Line 487:
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables cp2k.meks and cp2k.mekp		for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables "cp2k.meks" and "cp2k.mekp"

	== Workstations ==		== Workstations ==

import>El316: /* CP2K and OPTIM */

2009-07-20T13:31:56Z

CP2K and OPTIM

← Older revision		Revision as of 13:31, 20 July 2009
Line 473:		Line 473:
	====CP2K and OPTIM====		====CP2K and OPTIM====

	The CP2K code can now also be used together with the OPTIM program. For this a little program (main.f90) has to be compiled, which will make it possible for OPTIM code to call the CP2K program. The program can be found in my public folder. Just copy the program to your home folder and type:		The CP2K code can now also be used together with the OPTIM program. For this a little program (main.f90) has to be compiled, which will make it possible for OPTIM code to call the CP2K program. The program can be found in my public folder. Just copy the main.f90 program to your home folder and type as one line:

	ifort -o /home/el316/cp2koptim/exe/Linux-x86-64-intel/cp2kdriver main.f90 -FR -O0 -heap-arrays 64		ifort -o /home/el316/cp2koptim/exe/Linux-x86-64-intel/cp2kdriver main.f90 -FR -O0 -heap-arrays 64
Line 487:		Line 487:
	-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread		-lguide -L/home/el316/lib/ -lfftw3 -lderiv -lint /home/el316/cp2koptim2/libint_tools/libint_cpp_wrapper.o -lstdc++ -pthread

	for respectively a serial or parallel build.		for respectively a serial or parallel build. It should create a working executable called cp2kdriver in the same folder as the CP2K executables cp2k.meks and cp2k.mekp

	== Workstations ==		== Workstations ==