[Pw_forum] QE-GPU compiling
Filippo Spiga
spiga.filippo at gmail.com
Tue Dec 30 10:13:01 CET 2014
Mohammad,
is /usrl/local/lib64 in LD_LIBRARY_PATH? Did you specify the option "--with-cuda-dir=/usr/local" when you run configure from GPU folder?
This mailing-list is for problem related to Quantum ESPRESSO, not your linux installation. Make sure your environment is set correctly before proceed further. If you are not sure, google is your best way to figure it out.
F
> On Dec 30, 2014, at 6:07 AM, Mohamad Moadeli <mohammad.moaddeli at gmail.com> wrote:
>
> 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
>
> *****
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> _______________________________________________
> 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
*****
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and may be privileged or otherwise protected from disclosure. The contents are not to be disclosed to anyone other than the addressee. Unauthorized recipients are requested to preserve this confidentiality and to advise the sender immediately of any error in transmission."
More information about the users
mailing list