[Pw_forum] Issue while executing QE-5.0 GPU
Nisha Agrawal
itlinkstonisha at gmail.com
Tue Oct 21 17:07:48 CEST 2014
Hi Filippo,
As per your suggestion I ran the not-accelerated version of QE for same
input data , it worked well for me.
Following is the contents of make.sys file, used for QE GPU compilation.
Please let me know what are the other details
required to help me in this issue.
#################################################################################################
MANUAL_DFLAGS = -D__ISO_C_BINDING -D__DISABLE_CUDA_NEWD
-D__DISABLE_CUDA_ADDUSDENS
DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK
-D__CUDA -D__PHIGEMM -D__OPENMP $(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/opt/app/espresso-5.0.2-gpu-14.03/espresso-5.0.2/GPU/..//phiGEMM/include
-I/opt/CUDA-5.5/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 = mpiifort
#F90 = ifort
CC = mpiicc
F77 = mpiifort
# 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 = -DMKL_ILP64 -O3 $(DFLAGS) $(IFLAGS)
F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)
FFLAGS = -i8 -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 = -i8 -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 = mpiifort
LDFLAGS = -ilp64
LD_LIBS = -L/opt/CUDA-5.5/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 =
/opt/app/espresso-5.0.2-gpu-14.03/espresso-5.0.2/GPU/..//phiGEMM/lib/libphigemm.a
-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_intel_ilp64
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm
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_ilp64 -lmkl_blacs_intelmpi_ilp64
# nothing needed here if the the internal copy of FFTW is compiled
# (needs -D__FFTW in DFLAGS)
FFT_LIBS = -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
# 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 = /opt/CUDA-5.5/bin/nvcc
NVCCFLAGS = -O3 -gencode arch=compute_20,code=sm_20 -gencode
arch=compute_20,code=sm_21
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
##################################################################################################
"Apologizing does not mean that you are wrong and the other one is right...
It simply means that you value the relationship much more than your ego.."
On Tue, Oct 21, 2014 at 2:32 AM, Filippo Spiga <spiga.filippo at gmail.com>
wrote:
> Dear Nisha,
>
> the error as it is reported in your email does not give much details
> honestly. Make sure --with-gpu-arch=sm_20 for your GPU.
>
> If it runs properly for small system on your machine but it dies for big
> systems then check the normal not-accelerated version of QE can run. If it
> runs and the problem appears only when GPU is turned on then we can try to
> investigate further.
>
> HTH
> F
>
> On Oct 17, 2014, at 5:27 AM, Nisha Agrawal <itlinkstonisha at gmail.com>
> wrote
>
> > Hi,
> >
> >
> > I installed Quantam Espresso GPU v14.03.0, Intel compilers 13.0 and
> Intel MKL 11.0. We have NVIDIA GPU M2090 cards. The issue which I am facing
> is, for small input data it runs well, while
> > for big input data it got terminated with the following error. Did I
> missed any compilation flag?
> > Does the Quantam Espresso GPU v14.03.0 works well with INtel compiler.
> Please help
> >
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image PC Routine Line
> Source
> > libmkl_avx.so 00002AB729DF919A Unknown Unknown
> Unknown
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image PC Routine Line
> Source
> > libmkl_avx.so 00002B3B05DF919A Unknown Unknown
> Unknown
> > forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image PC Routine Line
> Source
> > libmkl_avx.so 00002B5549DF919A Unknown Unknown
> Unknown
> >
> > _______________________________________________
> > 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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