[CP2K:4081] How to configure gfortran with mpich2?

[Alin M Elena]

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 Dominik，


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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