[CP2K:4080] How to configure gfortran with mpich2?

Sandeep Kumar Reddy kuma... at gmail.com
Thu Oct 11 10:33:52 CEST 2012


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
>>
>> --
>> Fedora http://fedoraproject.org/wiki/User:Rathann
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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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>
>
>
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