[Pw_forum] QE-GPU installation help

[Filippo Spiga]

Dear Rolly,

GCC is fine, you do not need Intel compilers if you do not have a license. MKL is preferable.

C2050 are quite old cards, I am not running or testing that GPU architecture since at least beginning 2014 and because of the current trends in CPU and GPU architecture this old architecture will not be supported further by the application (but it should still work). QE 14.10.0 is compatible with the latest QE. Just move the directory into the ESPRESSO_ROOT and run the configure accordingly. Compute capability of GPU C2050 is "sm_20". MPI is needed to run on the 8 GPUs. You can use OpenMPI if you do not have a license for Intel MPI. You need phiGEMM (self-compiled), you need MAGMA and you can skip scalapack

Before trying the GPU version of QE please make sure you are able to compile, run and test correctness of your results on your server/cluster using the simple CPU-only version.

HTH

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

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> On Oct 24, 2015, at 3:30 PM, Dr. NG Siu Pang <rollyng at cityu.edu.hk> wrote:
> 
> Dear all,
>  
> I would like to test the GPU acceleration on QE and we have a server with 8x C2050 GPU cards running OpenSuSE 12.3.
>  
> I have searched https://github.com/fspiga/QE-GPU, but I found that the latest QE-GPU 14.10.0 is designed for QE 5.1. Since QE-GPU 14.10.0 was dated back to 2014, I am not sure if it works with the latest QE 5.2.1?
>  
> So, I would like to have your advice on QE-GPU installation, and these are already installed on OpenSUSE 12.3
> 1)      CUDA Version: 6.5-14
> 2)      CUDA Version: 6.0-37
> 3)      Nvidia graphic driver, Name: nvidia-gfxG03-kmp-desktop, version: 340.65_k3.7.10_1.1-32.1
> 4)      Nvidia computing driver, Name: nvidia-computeG03, version: 340.65-32.1
>  
> Do I need to installed the following Intel tools instead of gcc?
> 5)      Intel composer_xe_2013 sp1.0.080 (what about the latest version? does it work?)
> 6)      Intel ifort
> 7)      Intel MKL
> 8)      Intel MPI (so MPI is needed to run all 8 GPUs on the server?)
>  
> Do I also need scalapack? Where can I get this?
>  
> Do I need phigemm? Where can I get this as well? 
>  
> Thank you very much,
> Rolly
> 
> 
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