[Pw_forum] QE-GPU compilation problems

Uri Argaman argamanu at post.bgu.ac.il
Tue Sep 23 13:05:58 CEST 2014

Hi again Mr. Spiga, thanks for the reply.

I was able to compile with your help. What I did was:

1. configure the main QE 5.1 with --enable-openmp and --disable-parallel.
2. make all the QE 5.1
3. recompile BLAS with -fPIC
4. configure the GPU (from the git master branch) with --enable-openmp
--disable-parallel --enable-cuda --with-gpu-arch=sm_30
--with-cuda-dir=/usr/local/cuda-6.5 --with-phigemm --without-magma
5. and make -f Makefile.gpu all-gpu

When i try to run pw-gpu, ph-gpu or neb-gpu I get the following error:

[vloc_psi_k_cuda_v1.cu:171] Allocation of GPU resources for the plan
failed! Program exits...
Error condition encountered during test: exit status = 1

The cp-gpu is working. I checked during the run with nvidia-smi and it was
using the GPU. Also the samples which come with CUDA work.

Maybe you have an idea about this error.

Thanks in advance and have a nice holiday,

Uri Argaman
Ben-Gurion University

Date: Mon, 22 Sep 2014 23:49:23 +0800
> From: Filippo Spiga <spiga.filippo at gmail.com>
> Subject: Re: [Pw_forum] QE-GPU compilation problems
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4925EFBE-FF35-4671-9310-F74CABF15719 at gmail.com>
> Content-Type: text/plain; charset=utf-8
> Dear Uri,
> On Sep 22, 2014, at 10:17 PM, Uri Argaman <argamanu at post.bgu.ac.il> wrote:
> > I tried recompiling BLAS with -fPIC and after that it seems to be able
> to compile pw-gpu, neb-gpu, cp-gpu, although it doesn't put pw.x, neb.x etc
> in the bin directory, but trying to compile ph-gpu gives the following
> error:
> Ok, that missing flag is a case the configure should handle. I will fix
> this. I have no machine with GCC 4.8, I have to upgrade one and do some
> testing.
> About "pw.x" or "neb.x", QE-GPU makefile does not create them. If you need
> the CPU-only executable first run the QE configure in a "standard way" then
> run the QE-GPU one. In this way you get both type of executable (but yes,
> you need to do twice the procedure).
> Speaking about ph-gpu.x, this is a problem that has been already fixed in
> the git master branch. Try to checkout the latest git version of QE-GPU or
> please wait me to finalize a new QE-GPU version. As this point, without
> pushing too much in release new functionalities, I can create just one new
> minor version with a few important bug fixes related to the configure and
> makefile.
> F
> --
> 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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