<div dir="ltr">Hi Filippo,<div><br></div><div>As per your suggestion I ran the <span style="font-family:arial,sans-serif;font-size:13px">not-accelerated version of QE for same input data , it worked well for me. </span></div><div><span style="font-family:arial,sans-serif;font-size:13px">Following is the contents of make.sys file, used for QE GPU compilation. Please let me know what are the other details</span></div><div><span style="font-family:arial,sans-serif;font-size:13px">required to help me in this issue.</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px">#################################################################################################</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><div style><font face="arial, sans-serif">MANUAL_DFLAGS = -D__ISO_C_BINDING -D__DISABLE_CUDA_NEWD -D__DISABLE_CUDA_ADDUSDENS</font></div><div style><font face="arial, sans-serif">DFLAGS = -D__INTEL -D__FFTW3 -D__MPI -D__PARA -D__SCALAPACK -D__CUDA -D__PHIGEMM -D__OPENMP $(MANUAL_DFLAGS)</font></div><div style><font face="arial, sans-serif">FDFLAGS = $(DFLAGS)</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># IFLAGS = how to locate directories where files to be included are</font></div><div style><font face="arial, sans-serif"># In most cases, IFLAGS = -I../include</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">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</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># MOD_FLAGS = flag used by f90 compiler to locate modules</font></div><div style><font face="arial, sans-serif"># Each Makefile defines the list of needed modules in MODFLAGS</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">MOD_FLAG = -I</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># Compilers: fortran-90, fortran-77, C</font></div><div style><font face="arial, sans-serif"># If a parallel compilation is desired, MPIF90 should be a fortran-90</font></div><div style><font face="arial, sans-serif"># compiler that produces executables for parallel execution using MPI</font></div><div style><font face="arial, sans-serif"># (such as for instance mpif90, mpf90, mpxlf90,...);</font></div><div style><font face="arial, sans-serif"># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)</font></div><div style><font face="arial, sans-serif"># If you have a parallel machine but no suitable candidate for MPIF90,</font></div><div style><font face="arial, sans-serif"># try to specify the directory containing "mpif.h" in IFLAGS</font></div><div style><font face="arial, sans-serif"># and to specify the location of MPI libraries in MPI_LIBS</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">MPIF90 = mpiifort</font></div><div style><font face="arial, sans-serif">#F90 = ifort</font></div><div style><font face="arial, sans-serif">CC = mpiicc</font></div><div style><font face="arial, sans-serif">F77 = mpiifort</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># C preprocessor and preprocessing flags - for explicit preprocessing,</font></div><div style><font face="arial, sans-serif"># if needed (see the compilation rules above)</font></div><div style><font face="arial, sans-serif"># preprocessing flags must include DFLAGS and IFLAGS</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">CPP = cpp</font></div><div style><font face="arial, sans-serif">CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># compiler flags: C, F90, F77</font></div><div style><font face="arial, sans-serif"># C flags must include DFLAGS and IFLAGS</font></div><div style><font face="arial, sans-serif"># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">CFLAGS = -DMKL_ILP64 -O3 $(DFLAGS) $(IFLAGS)</font></div><div style><font face="arial, sans-serif">F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)</font></div><div style><font face="arial, sans-serif">FFLAGS = -i8 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># compiler flags without optimization for fortran-77</font></div><div style><font face="arial, sans-serif"># the latter is NEEDED to properly compile dlamch.f, used by lapack</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">FFLAGS_NOOPT = -i8 -O0 -assume byterecl -g -traceback</font></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div></div><div style><div style><font face="arial, sans-serif"># compiler flag needed by some compilers when the main is not fortran</font></div><div style><font face="arial, sans-serif"># Currently used for Yambo</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">FFLAGS_NOMAIN = -nofor_main</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># Linker, linker-specific flags (if any)</font></div><div style><font face="arial, sans-serif"># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">LD = mpiifort</font></div><div style><font face="arial, sans-serif">LDFLAGS = -ilp64</font></div><div style><font face="arial, sans-serif">LD_LIBS = -L/opt/CUDA-5.5/lib64 -lcublas -lcufft -lcudart</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># External Libraries (if any) : blas, lapack, fft, MPI</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># If you have nothing better, use the local copy :</font></div><div style><font face="arial, sans-serif"># BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a</font></div><div style><font face="arial, sans-serif"># BLAS_LIBS_SWITCH = internal</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">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</font></div><div style><font face="arial, sans-serif">BLAS_LIBS_SWITCH = external</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># If you have nothing better, use the local copy :</font></div><div style><font face="arial, sans-serif"># LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a</font></div><div style><font face="arial, sans-serif"># LAPACK_LIBS_SWITCH = internal</font></div><div style><font face="arial, sans-serif"># For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !</font></div><div style><font face="arial, sans-serif"># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)</font></div><div style><font face="arial, sans-serif">CBLAS_ENABLED = 0</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">LAPACK_LIBS =</font></div><div style><font face="arial, sans-serif">LAPACK_LIBS_SWITCH = external</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">ELPA_LIBS_SWITCH = disabled</font></div><div style><font face="arial, sans-serif">SCALAPACK_LIBS = -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># nothing needed here if the the internal copy of FFTW is compiled</font></div><div style><font face="arial, sans-serif"># (needs -D__FFTW in DFLAGS)</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">FFT_LIBS = -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># For parallel execution, the correct path to MPI libraries must</font></div><div style><font face="arial, sans-serif"># be specified in MPI_LIBS (except for IBM if you use mpxlf)</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">MPI_LIBS =</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># IBM-specific: MASS libraries, if available and if -D__MASS is defined in FDFLAGS</font></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div></div><div style><div style><font face="arial, sans-serif">MASS_LIBS =</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">AR = ar</font></div><div style><font face="arial, sans-serif">ARFLAGS = ruv</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># ranlib command. If ranlib is not needed (it isn't in most cases) use</font></div><div style><font face="arial, sans-serif"># RANLIB = echo</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">RANLIB = ranlib</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># all internal and external libraries - do not modify</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">FLIB_TARGETS = all</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># CUDA section</font></div><div style><font face="arial, sans-serif">NVCC = /opt/CUDA-5.5/bin/nvcc</font></div><div style><font face="arial, sans-serif">NVCCFLAGS = -O3 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_20,code=sm_21</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">PHIGEMM_INTERNAL = 1</font></div><div style><font face="arial, sans-serif">PHIGEMM_SYMBOLS = 1</font></div><div style><font face="arial, sans-serif">MAGMA_INTERNAL = 0</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif">LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a</font></div><div style><font face="arial, sans-serif">LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)</font></div><div style><font face="arial, sans-serif"><br></font></div><div style><font face="arial, sans-serif"># wget or curl - useful to download from network</font></div><div style><font face="arial, sans-serif">WGET = wget -O</font></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div></div><div><span style="font-family:arial,sans-serif;font-size:13px">##################################################################################################</span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div><span style="font-family:arial,sans-serif;font-size:13px"><br></span></div><div class="gmail_extra"><br clear="all"><div>"Apologizing does not mean that you are wrong and the other one is right...<br>It simply means that you value the relationship much more than your ego.." </div>
<br><div class="gmail_quote">On Tue, Oct 21, 2014 at 2:32 AM, Filippo Spiga <span dir="ltr"><<a href="mailto:spiga.filippo@gmail.com" target="_blank">spiga.filippo@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-color:rgb(204,204,204);border-left-style:solid;padding-left:1ex">Dear Nisha,<br>
<br>
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.<br>
<br>
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.<br>
<br>
HTH<br>
F<br>
<br>
On Oct 17, 2014, at 5:27 AM, Nisha Agrawal <<a href="mailto:itlinkstonisha@gmail.com">itlinkstonisha@gmail.com</a>> wrote<br>
<div><div class="h5"><br>
> Hi,<br>
><br>
><br>
> 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<br>
> for big input data it got terminated with the following error. Did I missed any compilation flag?<br>
> Does the Quantam Espresso GPU v14.03.0 works well with INtel compiler. Please help<br>
><br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> libmkl_avx.so 00002AB729DF919A Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> libmkl_avx.so 00002B3B05DF919A Unknown Unknown Unknown<br>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> libmkl_avx.so 00002B5549DF919A Unknown Unknown Unknown<br>
><br>
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--<br>
Mr. Filippo SPIGA, M.Sc.<br>
<a href="http://filippospiga.info" target="_blank">http://filippospiga.info</a> ~ skype: filippo.spiga<br>
<br>
«Nobody will drive us out of Cantor's paradise.» ~ David Hilbert<br>
<br>
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