[Pw_forum] QE-GPU 14.10.0 with intel compilers

[Dr. NG Siu Pang]

Dear Filippo,

Thank you for the instruction. I think at first, I compile QE without GPU so pw.x was generated.

Then, I unzip and put the GPU folder into QE directory and then recompile, somehow I mess up the files when I tried to make clean the GPU compilation.

So what I finally did is, remove the directory, untar QE and unzip the GPU folder to QE, then I rerun,
./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
make ¨Cj 12 all

Then I found pw.x appeared in PW/src and ./check-pw.x.j runs ok and completed.

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?

Regards,
Rolly

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Filippo Spiga
Sent: 2015Äê10ÔÂ28ÈÕ 16:19
To: PWSCF Forum
Subject: Re: [Pw_forum] QE-GPU 14.10.0 with intel compliers

On Oct 27, 2015, at 5:29 PM, Dr. NG Siu Pang <rollyng at cityu.edu.hk> wrote:
> I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort
> ./PW/tests/check-pw.x.j runs all okay

Weird, in another email you said it was not working.


> I have copied GPU to the espresso-5.2.0 folder and I noticed that for
> parallel configuration, I need to do $ cd GPU $ ./configure
> --enable-parallel --enable-openmp --with-scalapack \
>   --enable-cuda --with-gpu-arch=sm_35 \
>   --with-cuda-dir=<full-path-where-CUDA-is-installed> \
>   --without-magma --with-phigemm
> $ cd ..
> $ make -f Makefile.gpu pw-gpu
>
> These looks like using non-intel compliers, so can I use the following intead?
> $ cd GPU
> $ ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort \
> --enable-parallel --enable-openmp --with-scalapack \ --enable-cuda
> --with-gpu-arch=sm_35 \
> --with-cuda-dir=<full-path-where-CUDA-is-installed> \ --without-magma
> --with-phigemm


This is the server with 8 GPUs C2050? As I mentioned in the other email, "--with-gpu-arch" must be "sm_20" otherwise GPU code will fail. If you have 8 GPU into the same server, no point of having OpenMP and if you run on a single server probably no point of having ScaLAPACK.

Try:

$ ./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=<full-path-where-CUDA-is-installed> --with-magma --with-phigemm

You must make sure mpirun handle bindings to cores and scatter across sockets (if more than one) properly otherwise performance may sucks. Or, if I guess correctly,

export I_MPI_PIN=on
export MPI_PIN_PROCESSOR_LIST=all:map=bunch
mpirun -genvall -np 8 ./pw.x -input ...

HTH

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

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