[Pw_forum] quantum espresso GPU

[Rolly Ng]

Hi Francesco,

There are two things for QE-GPU,

1) Hardware, the Maxwell GPU is not recommended for QE since its double 
precision is very slow. You shall look for Fermi (C207X) or Kepler 
(Titan Black/Z, K40/80) cards for QE-GPU computation.

2) Software, cuda-6.5 works okay for QE-GPU v.530 on my servers and I 
think it should also work for v.540. I also used Intel complier to do 
compile QE-GPU.

Here are my config input,

./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort \
--enable-parallel --disable-openmp --without-scalapack \
--enable-cuda --with-gpu-arch=sm_20 --with-cuda-dir=/usr/local/cuda-6.5 \
--with-magma --with-phigemm --with-pinned-mem \
LDFLAGS="-L/usr/lib64/ -lstdc++"

Then you can follow the steps in Filippo's webpage, 
https://github.com/fspiga/QE-GPU

Hope it helps,

Rolly

On 08/17/2016 05:08 PM, Francesco Pelizza wrote:
> Hi dear Users,
>
> I am trying to install and run jobs on the GPU I have, a gtx 980 Ti 
> nVidia.
> I followed the official git web page to intall the GPU version. But 
> after several fails and a couple if days trying to solve. I ask for 
> help now.
>
> The configuration seems to go well. The make command doesn't run 
> properly since is not finding some "ELPA/src" folder and not 
> installing PhiGemm and probably also magma is not getting installed.
>
> I am not sure If it is legitimate to ask here for that help.
>
> But I bet someone before tryed and may solved my problems already.
>
> The System is Ubuntu 15.04 since the installation of Cudatoolkit is 
> smooth.
> Nvidia drivers are 352 since are the latest supported in 15.04.
> Cudatoolkit 7.5. Computing capacity of the nvidia graphic card is 5.2.
>
> Could it be that the architeture sm_35 is not appropriate for a 
> Maxwell GPU? What about using the TITAN X. I read someone did...How?
>
> Here attached:
> - the command I used in cmd.txt file
> - the configure output in conf.txt
> - the make output in make.txt
> - the error raised from make command in Error_make.txt
>
> Please let me know if I am doing something wrong
>
> Thank you very much
>
> Francesco Pelizza
>
> PhD Student in Strathclyde University
> Glasgow
>
>
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-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

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