[Pw_forum] QE-GPU compiling

[Filippo Spiga]

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
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--
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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