[Pw_forum] QE-GPU compilation problems

Ivan Girotto igirotto at ictp.it
Tue Sep 23 14:27:12 CEST 2014

Dear Uri,

from the error message I believe the memory of your GPU is simply not 
capable enough to run such simulation.
Indeed, it fails during an operation of allocation on the GPU memory.

Kind Regards,


On 23/09/2014 13:05, Uri Argaman wrote:
> 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 <http://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
> Israel
>     Date: Mon, 22 Sep 2014 23:49:23 +0800
>     From: Filippo Spiga <spiga.filippo at gmail.com
>     <mailto:spiga.filippo at gmail.com>>
>     Subject: Re: [Pw_forum] QE-GPU compilation problems
>     To: PWSCF Forum <pw_forum at pwscf.org <mailto:pw_forum at pwscf.org>>
>     Message-ID: <4925EFBE-FF35-4671-9310-F74CABF15719 at gmail.com
>     <mailto: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
>     <mailto: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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