<div dir="ltr"><div>Hi Filippo,</div><div><br></div><div>Please help in the below mentioned issue. </div><br clear="all"><div>"--------- Forwarded </div><div class="gmail_quote">From: <b class="gmail_sendername">Nisha Agrawal</b> <span dir="ltr"><<a href="mailto:itlinkstonisha@gmail.com">itlinkstonisha@gmail.com</a>></span><br>Date: Tue, Oct 21, 2014 at 8:37 PM<br>Subject: Re: [Pw_forum] Issue while executing QE-5.0 GPU<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br><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><font face="arial, sans-serif">MANUAL_DFLAGS = -D__ISO_C_BINDING -D__DISABLE_CUDA_NEWD -D__DISABLE_CUDA_ADDUSDENS</font></div><div><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><font face="arial, sans-serif">FDFLAGS = $(DFLAGS)</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># IFLAGS = how to locate directories where files to be included are</font></div><div><font face="arial, sans-serif"># In most cases, IFLAGS = -I../include</font></div><div><font face="arial, sans-serif"><br></font></div><div><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><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># MOD_FLAGS = flag used by f90 compiler to locate modules</font></div><div><font face="arial, sans-serif"># Each Makefile defines the list of needed modules in MODFLAGS</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">MOD_FLAG = -I</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># Compilers: fortran-90, fortran-77, C</font></div><div><font face="arial, sans-serif"># If a parallel compilation is desired, MPIF90 should be a fortran-90</font></div><div><font face="arial, sans-serif"># compiler that produces executables for parallel execution using MPI</font></div><div><font face="arial, sans-serif"># (such as for instance mpif90, mpf90, mpxlf90,...);</font></div><div><font face="arial, sans-serif"># otherwise, an ordinary fortran-90 compiler (f90, g95, xlf90, ifort,...)</font></div><div><font face="arial, sans-serif"># If you have a parallel machine but no suitable candidate for MPIF90,</font></div><div><font face="arial, sans-serif"># try to specify the directory containing "mpif.h" in IFLAGS</font></div><div><font face="arial, sans-serif"># and to specify the location of MPI libraries in MPI_LIBS</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">MPIF90 = mpiifort</font></div><div><font face="arial, sans-serif">#F90 = ifort</font></div><div><font face="arial, sans-serif">CC = mpiicc</font></div><div><font face="arial, sans-serif">F77 = mpiifort</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># C preprocessor and preprocessing flags - for explicit preprocessing,</font></div><div><font face="arial, sans-serif"># if needed (see the compilation rules above)</font></div><div><font face="arial, sans-serif"># preprocessing flags must include DFLAGS and IFLAGS</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">CPP = cpp</font></div><div><font face="arial, sans-serif">CPPFLAGS = -P -traditional $(DFLAGS) $(IFLAGS)</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># compiler flags: C, F90, F77</font></div><div><font face="arial, sans-serif"># C flags must include DFLAGS and IFLAGS</font></div><div><font face="arial, sans-serif"># F90 flags must include MODFLAGS, IFLAGS, and FDFLAGS with appropriate syntax</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">CFLAGS = -DMKL_ILP64 -O3 $(DFLAGS) $(IFLAGS)</font></div><div><font face="arial, sans-serif">F90FLAGS = $(FFLAGS) -nomodule -fpp $(FDFLAGS) $(IFLAGS) $(MODFLAGS)</font></div><div><font face="arial, sans-serif">FFLAGS = -i8 -O2 -assume byterecl -g -traceback -par-report0 -vec-report0</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># compiler flags without optimization for fortran-77</font></div><div><font face="arial, sans-serif"># the latter is NEEDED to properly compile dlamch.f, used by lapack</font></div><div><font face="arial, sans-serif"><br></font></div><div><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><div><font face="arial, sans-serif"># compiler flag needed by some compilers when the main is not fortran</font></div><div><font face="arial, sans-serif"># Currently used for Yambo</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">FFLAGS_NOMAIN = -nofor_main</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># Linker, linker-specific flags (if any)</font></div><div><font face="arial, sans-serif"># Typically LD coincides with F90 or MPIF90, LD_LIBS is empty</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">LD = mpiifort</font></div><div><font face="arial, sans-serif">LDFLAGS = -ilp64</font></div><div><font face="arial, sans-serif">LD_LIBS = -L/opt/CUDA-5.5/lib64 -lcublas -lcufft -lcudart</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># External Libraries (if any) : blas, lapack, fft, MPI</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># If you have nothing better, use the local copy :</font></div><div><font face="arial, sans-serif"># BLAS_LIBS = /your/path/to/espresso/BLAS/blas.a</font></div><div><font face="arial, sans-serif"># BLAS_LIBS_SWITCH = internal</font></div><div><font face="arial, sans-serif"><br></font></div><div><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><font face="arial, sans-serif">BLAS_LIBS_SWITCH = external</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># If you have nothing better, use the local copy :</font></div><div><font face="arial, sans-serif"># LAPACK_LIBS = /your/path/to/espresso/lapack-3.2/lapack.a</font></div><div><font face="arial, sans-serif"># LAPACK_LIBS_SWITCH = internal</font></div><div><font face="arial, sans-serif"># For IBM machines with essl (-D__ESSL): load essl BEFORE lapack !</font></div><div><font face="arial, sans-serif"># remember that LAPACK_LIBS precedes BLAS_LIBS in loading order</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># CBLAS is used in case the C interface for BLAS is missing (i.e. ACML)</font></div><div><font face="arial, sans-serif">CBLAS_ENABLED = 0</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">LAPACK_LIBS =</font></div><div><font face="arial, sans-serif">LAPACK_LIBS_SWITCH = external</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">ELPA_LIBS_SWITCH = disabled</font></div><div><font face="arial, sans-serif">SCALAPACK_LIBS = -lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># nothing needed here if the the internal copy of FFTW is compiled</font></div><div><font face="arial, sans-serif"># (needs -D__FFTW in DFLAGS)</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">FFT_LIBS = -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># For parallel execution, the correct path to MPI libraries must</font></div><div><font face="arial, sans-serif"># be specified in MPI_LIBS (except for IBM if you use mpxlf)</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">MPI_LIBS =</font></div><div><font face="arial, sans-serif"><br></font></div><div><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><div><font face="arial, sans-serif">MASS_LIBS =</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># ar command and flags - for most architectures: AR = ar, ARFLAGS = ruv</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">AR = ar</font></div><div><font face="arial, sans-serif">ARFLAGS = ruv</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># ranlib command. If ranlib is not needed (it isn't in most cases) use</font></div><div><font face="arial, sans-serif"># RANLIB = echo</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">RANLIB = ranlib</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># all internal and external libraries - do not modify</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">FLIB_TARGETS = all</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># CUDA section</font></div><div><font face="arial, sans-serif">NVCC = /opt/CUDA-5.5/bin/nvcc</font></div><div><font face="arial, sans-serif">NVCCFLAGS = -O3 -gencode arch=compute_20,code=sm_20 -gencode arch=compute_20,code=sm_21</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">PHIGEMM_INTERNAL = 1</font></div><div><font face="arial, sans-serif">PHIGEMM_SYMBOLS = 1</font></div><div><font face="arial, sans-serif">MAGMA_INTERNAL = 0</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif">LIBOBJS = ../flib/ptools.a ../flib/flib.a ../clib/clib.a ../iotk/src/libiotk.a</font></div><div><font face="arial, sans-serif">LIBS = $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS) $(LD_LIBS)</font></div><div><font face="arial, sans-serif"><br></font></div><div><font face="arial, sans-serif"># wget or curl - useful to download from network</font></div><div><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><div><div class="h5">
<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" target="_blank">itlinkstonisha@gmail.com</a>> wrote<br>
<div><div><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>
</div></div>> _______________________________________________<br>
> Pw_forum mailing list<br>
> <a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
--<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>
*****<br>
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."<br>
<br>
<br>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</blockquote></div><br></div></div></div></div>
</div><br></div>