[Pw_forum] QE-GPU 14.10.0 with intel compilers

[Dr. NG Siu Pang]

Dear Filippo,

Thanks. I have downloaded the AUSURF112 example and test run, but it waits for input for very long time such as 12 hours,

zgdeng at NVGPU-P2807:~/QE520/espresso-5.2.0/bin> export I_MPI_PIN=on
zgdeng at NVGPU-P2807:~/QE520/espresso-5.2.0/bin> export MPI_PIN_PROCESSOR_LIST=all:map=bunch
zgdeng at NVGPU-P2807:~/QE520/espresso-5.2.0/bin> mpirun -genvall -np 8 ./pw.x ~/QE520/AUSURF112/ausurf.in ~/QE520/AUSURF112/ausurf.out

     Program PWSCF v.5.2.0 starts on 29Oct2015 at  9: 6:50

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Waiting for input...

I run top on other terminal and found 8 instances of pw.x running, is this normal ? My CPUs are two Xeon 6 cores at 2.6 GHz.

Thanks,
Rolly

PhD, Research Fellow,
Department of Physics and Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax:+852 3442 0538

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Filippo Spiga
Sent: 2015年10月29日 6:26
To: PWSCF Forum
Subject: Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

On Oct 28, 2015, at 10:36 AM, Dr. NG Siu Pang <rollyng at cityu.edu.hk> wrote:
> I would like to run GPU on the examples in PW/examples. How can I do that? Should I modify the run_all_examples script?

it will work out of the box if you run mpirun correctly. You need to play with the scripts. Anyway, they are too small to show any sort of acceleration and some exploit functionalities of the code that are not GPU accelerated.

If you have a real test case instead of an example I suggest to start directly with it. If you have no experience with the code, use CPU only first.

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

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