[Pw_forum] QE-GPU compiling
Mohamad Moadeli
mohammad.moaddeli at gmail.com
Tue Dec 30 07:07:45 CET 2014
Dear Filippo,
The graphic card driver (NVIDIA) had been installed. Then I followed these
steps to install CUDA:
chmod +x ./NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run*
su -c './NVIDIA_CUDA_Toolkit_2.0_rhel5.1_x86_64.run*'
Now, there is a CUDA folder under /user/local , containing:
bin doc include lib man open64 src
I wonder what the problem is...
Thanks for your help,
regards,
Mohammad
On Mon, Dec 29, 2014 at 4:32 PM, Filippo Spiga <spiga.filippo at gmail.com>
wrote:
> Dear Mohamad,
>
> did you have CUDA installed under /usr/local or /lib64 ? Anyway,
> libcuda*.so are not found in LD_LIBRARY_PATH, be sure you pass the right
> location where you installed the CUDA SDK.
>
> HTH
>
> Cheers,
> F
>
>
> > On Dec 29, 2014, at 11:18 AM, Mohamad Moadeli <
> mohammad.moaddeli at gmail.com> wrote:
> >
> > Dear all,
> >
> > I am trying to compile QE-GPU (5.0.2). Here is the make.sys file:
> >
> > ========================================================
> > ========================================================
> > # make.sys. Generated from make.sys.in by configure.
> >
> > # compilation rules
> >
> > .SUFFIXES :
> > .SUFFIXES : .o .c .f .f90 .cu
> >
> > # most fortran compilers can directly preprocess c-like directives: use
> > # $(MPIF90) $(F90FLAGS) -c $<
> > # if explicit preprocessing by the C preprocessor is needed, use:
> > # $(CPP) $(CPPFLAGS) $< -o $*.F90
> > # $(MPIF90) $(F90FLAGS) -c $*.F90 -o $*.o
> > # remember the tabulator in the first column !!!
> >
> > .f90.o:
> > $(MPIF90) $(F90FLAGS) -c $<
> >
> > # .f.o and .c.o: do not modify
> >
> > .f.o:
> > $(F77) $(FFLAGS) -c $<
> >
> > .c.o:
> > $(CC) $(CFLAGS) -c $<
> >
> > # CUDA files
> > .cu.o:
> > $(NVCC) $(NVCCFLAGS) -I../../include $(IFLAGS) $(DFLAGS) -c $<
> >
> > # topdir for linking espresso libs with plugins
> > TOPDIR = /usr/local/codes/espresso/espresso-5.0.2/GPU/../
> >
> >
> > # DFLAGS = precompilation options (possible arguments to -D and -U)
> > # used by the C compiler and preprocessor
> > # FDFLAGS = as DFLAGS, for the f90 compiler
> > # See include/defs.h.README for a list of options and their meaning
> > # With the exception of IBM xlf, FDFLAGS = $(DFLAGS)
> > # For IBM xlf, FDFLAGS is the same as DFLAGS with separating commas
> >
> > # MANUAL_DFLAGS = additional precompilation option(s), if desired
> > # You may use this instead of tweaking DFLAGS and
> FDFLAGS
> > # BEWARE: will not work for IBM xlf! Manually edit
> FDFLAGS
> > MANUAL_DFLAGS =
> > DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
> -D__CUDA -D__PHIGEMM $(MANUAL_DFLAGS)
> > FDFLAGS = $(DFLAGS)
> >
> > # IFLAGS = how to locate directories where files to be included are
> > # In most cases, IFLAGS = -I../include
> >
> > IFLAGS = -I../include
> -I/usr/local/codes/espresso/espresso-5.0.2/GPU/..//phiGEMM/include
> -I/include
> >
> > # MOD_FLAGS = flag used by f90 compiler to locate modules
> > # Each Makefile defines the list of needed modules in MODFLAGS
> >
> > MOD_FLAG = -I
> >
> > # Compilers: fortran-90, fortran-77, C
> > # If a parallel compilation is desired, MPIF90 should be a fortran-90
> > # compiler that produces executables for parallel execution using MPI
> > # (such as for instance mpif90, mpf90, mpxlf90,...);
> > # otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)
> > # If you have a parallel machine but no suitable candidate for MPIF90,
> > # try to specify the directory containing "mpif.h" in IFLAGS
> > # and to specify the location of MPI libraries in MPI_LIBS
> >
> > MPIF90 = mpif90
> > #F90 = ifort
> > CC = icc
> > F77 = ifort
> >
> > # C preprocessor and preprocessing flags - for explicit preprocessing,
> > # if needed (see the compilation rules above)
> > # preprocessing flags must include DFLAGS and IFLAGS
> >
> > CPP = cpp
> > CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)
> >
> > # compiler flags: C, F90, F77
> > # C flags must include DFLAGS and IFLAGS
> > # F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate
> syntax
> >
> > CFLAGS = -O3 $(DFLAGS) $(IFLAGS)
> > F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS)
> $(MODFLAGS)
> > FFLAGS = -O2 -assume byterecl -g -traceback -par-report0
> -vec-report0
> >
> > # compiler flags without optimization for fortran-77
> > # the latter is NEEDED to properly compile dlamch.f, used by lapack
> >
> > FFLAGS_NOOPT = -O0 -assume byterecl -g -traceback
> >
> > # compiler flag needed by some compilers when the main is not fortran
> > # Currently used for Yambo
> >
> > FFLAGS_NOMAIN = -nofor_main
> >
> > # Linker, linker-specific flags (if any)
> > # Typically LD coincides with F90 or MPIF90, LD_LIBS is empty
> >
> > LD = mpif90
> > LDFLAGS = -static-intel
> > LD_LIBS = -L/lib64 -lcublas -lcufft -lcudart
> >
> > # External Libraries (if any) : blas, lapack, fft, MPI
> >
> > # If you have nothing better, use the local copy :
> > # BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a
> > # BLAS_LIBS_SWITCH = internal
> >
> > BLAS_LIBS =
> /usr/local/codes/espresso/espresso-5.0.2/GPU/..//phiGEMM/lib/libphigemm.a
> -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
> > BLAS_LIBS_SWITCH = external
> >
> > # If you have nothing better, use the local copy :
> > # LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a
> > # LAPACK_LIBS_SWITCH = internal
> > # For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !
> > # remember that LAPACK_LIBS precedes BLAS_LIBS in loading order
> >
> > # CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)
> > CBLAS_ENABLED = 0
> >
> > LAPACK_LIBS =
> > LAPACK_LIBS_SWITCH = external
> >
> > ELPA_LIBS_SWITCH = disabled
> > SCALAPACK_LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64
> >
> > # nothing needed here if the the internal copy of FFTW is compiled
> > # (needs -D__FFTW in DFLAGS)
> >
> > FFT_LIBS = -lfftw3
> >
> > # For parallel execution, the correct path to MPI libraries must
> > # be specified in MPI_LIBS (except for IBM if you use mpxlf)
> >
> > MPI_LIBS =
> >
> > # IBM-specific: MASS libraries, if available and if -D__MASS is defined
> in FDFLAGS
> >
> > MASS_LIBS =
> >
> > # ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv
> >
> > AR = ar
> > ARFLAGS = ruv
> >
> > # ranlib command. If ranlib is not needed (it isn't in most cases) use
> > # RANLIB = echo
> >
> > RANLIB = ranlib
> >
> > # all internal and external libraries - do not modify
> >
> > FLIB_TARGETS = all
> >
> > # CUDA section
> > NVCC =
> > NVCCFLAGS = -O3 -gencode arch=compute_35,code=sm_35
> >
> > PHIGEMM_INTERNAL = 1
> > PHIGEMM_SYMBOLS = 1
> > MAGMA_INTERNAL = 0
> >
> > LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a
> ../iotk/src/libiotk.a
> > LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS)
> $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)
> >
> > # wget or curl - useful to download from network
> > WGET = wget -O
> >
> > =================================================================
> > =================================================================
> >
> > The following error occurs:
> >
> > =================================================================
> > make[3]: Entering directory
> `/usr/local/codes/espresso/espresso-5.0.2/S3DE/iotk/src'
> > make[3]: Nothing to be done for `loclib_only'.
> > make[3]: Leaving directory
> `/usr/local/codes/espresso/espresso-5.0.2/S3DE/iotk/src'
> > mpif90 -static-intel -o iotk_print_kinds.x iotk_print_kinds.o
> libiotk.a -L/lib64 -lcublas -lcufft -lcudart
> > ld: cannot find -lcublas
> > ld: cannot find -lcufft
> > ld: cannot find -lcudart
> > make[2]: *** [iotk_print_kinds.x] Error 1
> > make[2]: Leaving directory
> `/usr/local/codes/espresso/espresso-5.0.2/S3DE/iotk/src'
> > make[1]: *** [libiotk] Error 2
> > make[1]: Leaving directory
> `/usr/local/codes/espresso/espresso-5.0.2/install'
> > make: *** [libiotk] Error 2
> > ==================================================================
> >
> > Any suggestion will be highly aprreciated.Thank you in advance.
> >
> > Mohammad Moaddeli
> > PhD student,
> > Shahid Chamran University of Ahvaz
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.info ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
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