[CPMD-list] Problem using CPMD parallel version

[Mitrokhin]

On Thu, 06 Mar 2008 19:43:53 +0300
oksana ismailova <o.ismailova at rambler.ru> wrote:

> Dear CPMD users and experts,
> 
> I have problem using CPMD parallel version.
> 
>  The specs  are as follows:
> 
> Compiler: pgf90 version 5.2-4
> RAM: 2GB
> CPU: AMD Opteron 248 (2.2 GHz) (AMD64)
> OS: SUSE 9.0
> Compiled using libatlas_x86_64.a from:
> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/files/atlas/libatlas_
> x86_64.a
> 
> The problem is  most of CPUs are idle.
> 
> For instance, I submit job on 10 CPUs, but 9 of them are idle, however 1 
> CPUs  isn't enough memory (job stop with Error indicates  have to use 
> more words).
> 
> Could you please give ideas to solute this problem and advices how to 
> reinstall CPMD parallel version.
> 
> Thanks in advance,
> best regards,
> oksana
> 
> 
> 
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Dear Oksana,

I had such problem in other package. I used gfortran and MPI-2.0 from
Debian. The parallel task (mpirun -np 4) works only on 1 CPU instead 4.
I compiled source code MPI-2.0 (from the official site) and the problem
had been resolved. I can advise you recompile source the  MPI-2.0 and use
this new version of MPI library in the mpirun command.

Best regards,

Yuri


--------------------------------------------------------------
Yuri Mitrokhin, Ph.D.			Phone:	+7 3412 916089
Department of Mathematics		Fax:	+7 3412 755866	
Udmurt State University			http://www.udsu.ru 	
1 Universitetskaia St.			E-mail: mit at uni.udm.ru	
426034 Izhevsk  RUSSIA 		
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