[Pw_forum] QE-GPU 14.10.0 with intel compliers

[Filippo Spiga]

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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