[Pw_forum] QE-GPU compilation problems

Filippo Spiga spiga.filippo at gmail.com
Sun Sep 21 17:48:59 CEST 2014

Dear Uri,

I tried CUDA 6.5 almost one month ago when it has been made available on my HPC cluster. MAGMA was complaining. Please try without MAGMA first. I just checked and there is a new version of MAGMA available (1.5.0), I can give it a try but I have no time in the next two/three days. I am in holidays/travel.

On Sep 21, 2014, at 10:53 PM, Uri Argaman <argamanu at post.bgu.ac.il> wrote:
> I also tried to compile with OpenBLAS and with the most recent FFTW instead of the internal libraries.
> ./configure --enable-openmp --disable-parallel --enable-cuda --with-gpu-arch=sm_30 --with-cuda-dir=/usr/local/cuda-6.5 --with-phigemm --with-magma FFT_LIBS=/usr/local/lib/libfftw3.a BLAS_LIBS=/home/iftahg/espresso-5.1/OpenBLAS/libopenblas_haswellp-r0.2.11.a

This is not working at the moment, the same problem exists in different form in the QE configure. If you override BLAS_LIBS or LAPACK_LIBS make sure everything is there because the configure may skip lot of checks. I usually configure using the internal libraries and the I manually edit make.sys. This requires a bit of knowledge of what is in the file and where to make such changes... it is not rocket science, you can easily spot in the BLAS_LIBS line what has to be replaced and what has to stay (usually phigemm.a)

> gfortran -O3 -g -fopenmp -x f95-cpp-input -fopenmp -D__GFORTRAN -D__STD_F95 -D__FFTW -D__CUDA -D__PHIGEMM -D__MAGMA -DHAVE_CUBLAS -D__OPENMP  -I../include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//qe-magma/include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//quark/include -I/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//phiGEMM/include -I/usr/local/cuda-6.5/include -I../../iotk/src -I../../PW/src -I../../Modules -I../Modules -I.  -c newq_compute_gpu.f90
> Warning: Nonexistent include directory "/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/..//quark/include"
> newq_compute_gpu.f90:30.6:
>   USE mp_bands,             ONLY : intra_bgrp_comm
>       1
> Fatal Error: Can't open module file 'mp_bands.mod' for reading at (1): No such file or directory
> make[1]: *** [newq_compute_gpu.o] Error 1
> make[1]: Leaving directory `/home/iftahg/QE-GPU_2/espresso-5.0.2/GPU/PW'

I do not understand where this comes from... can you use QE v5.1 and QE-GPU 14.06 starting from a clean directory?

Files are located here on git-hub https://github.com/fspiga/QE-GPU/releases and on the QE-FORGE.

> Does any of these errors ring a bell? Is it plausible that getting Intel's MKL would solve my problems?

You can download Intel MKL for academic user without the need of a license. I cannot guarantee it solves all your problems. Which GCC version are you using on your system? Which NVIDIA Quadro card?


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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