[CP2K:4082] How to configure gfortran with mpich2?

Riping Wang wang.ri... at gmail.com
Thu Oct 11 11:49:51 CEST 2012


Dear Sandeep and Elena

I tested both methods provided by you.
Both works well on my Fedora.

Thank you very much.

WANG Riping
2012.10.11


On 11 October 2012 04:54, Alin M Elena <alinm... at gmail.com> wrote:

> **
>
>
>
> Wang,
>
>
>
> you can set the threads in your case by using OMP_NUM_THREADS variable...
> by default openmp uses all the threads available...
>
> Usually I prefer to set it inline
>
>
>
> OMP_NUM_THREADS=6 cp2k.ssmp input.file > output.file
>
>
>
> The other two variables that Sandeep suggested do not apply to your case,
> as I doubt that the cp2k in red hat repos is linked against intel MKL
> (second variable), third variable is related to intel implementation of mpi
> and has nothing to do whatsoever with openmp...
>
>
>
> regards,
>
> Alin
>
>
>
>
>
> On Thursday 11 Oct 2012 14:03:52 Sandeep Kumar Reddy wrote:
>
> Hi,
>
>     To set the no. of threads,
>
>
> use
>
> export OMP_NUM_THREADS=n
>
> export MKL_NUM_THREADS=n
>
> export I_MPI_PIN=disable
>
>
>
> where n is the no. of threads.
>
>
> And run with
>
>
> mpirun -np  xx  cp2k.psmp yy.in
>
>
> where   xx*n =  no. of cores
>
>
> Wishes,
> Sandeep
>
>
>
> On Thu, Oct 11, 2012 at 1:59 PM, Riping Wang <wang.ri... at gmail.com>
> wrote:
>
> Hi Dominikļ¼Œ
>
>
> I installed with 'yum install cp2k*' on my Fedora system.
> There are cp2k.sopt and cp2k.ssmp appearing, respectively for single and
> parallel.
> They works well, as I run test examples.
>
> There is one small problem.
> As I use intel mechine, It has 12 threads, but in fact only 6 core.
> The  cp2k.ssmp used up all the threads.
> But this is slow, because to use 6 thread is the fast.
> So my question is:
> How to set thread when install with yum?
> Or is there any other way to set the thread to work?
>
> Thank you very much.
>
> WANG Riping
> 2012.10.11
>
>
>
>
>
>
>
>
>
>
> On 10 October 2012 18:20, Dominik 'Rathann' Mierzejewski <
> rat... at gmail.com> wrote:
>
> Hi Riping,
>
>
> On Wednesday, 26 September 2012 at 10:51, Riping Wang wrote:
> > Dear developers,
> >
> > Compiler gfortran + mpich2 + scalapack is convenient to install in linux,
> > as just with "yum install".
> > But there is no such kind of selection in installation arch.
> > There is only two series selection for gfortran: sdbg and sopt at
> present.
> >
> > Any one can give me hints?
>
> Since you mentioned "yum install", I assume you're using Fedora, RedHat
> Enterprise Linux or one of its derivatives.
>
> Have you tried the cp2k package available in Fedora? It's also available
> for RHEL-compatibles from the EPEL repository.
>
> You can get the mpich2+scalapack build using
>
> yum install cp2k-mpich2
>
> Let me know how it works for you.
>
> Regards,
> Dominik
>
> --
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> --
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>
> ******************************************************************************
> WANG Riping
> Ph.D student,
>
> Institute for Study of the Earth's Interior,Okayama University,
> 827 Yamada, Misasa, Tottori-ken 682-0193, Japan
> Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
>
> E-mail: wang.ri... at gmail.com
>
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-- 
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst)
E-mail: wang.ri... at gmail.com
******************************************************************************
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