[gmx-users] Gromacs on IBM clusters

[lina]

On Wed, Jul 13, 2011 at 12:21 AM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
>
>
> Kavyashree M wrote:
>>
>> Dear users,
>>
>> I was trying to run gromacs-4.5.3 in IBMcluster using mpich-1.2.7
>> rather than openmpi. But I was getting some error. Sorry I donot
>> remember the error. But Is it possible to run gromacs-4.5.3 using
>> mpich implementation?

I guess yes.

I checked version 4.5.3 (why you don't try V4.5.4?) since I am not so
sure about the difference of openmpi and mpich.

./configure --help

  --enable-mpi            Compile for parallel runs using MPI (instead of
                          threads)
  --enable-mpi-environment=VAR
                          Only start parallel runs when VAR is set
  --disable-mpi-in-place  Disable MPI_IN_PLACE. For MPI implementations that
                          have broken support for it (some versions of MPICH,
                          for example).

"(some versions of MPICH, for example)."
so my none-knowledge-based guess is that it supports.


>>
>
> Probably, but without an actual error message and a complete description
> (including commands - configuration? compilation? running mdrun?) of what
> you were doing when the error occurred, you're not going to get any useful
> assistance.
>
> -Justin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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-- 
Best Regards,

lina