[gmx-users] Gromacs-mpi with Rocks v4.0

[kobi]

Hi Francisco

If you intalled gromacs-mpi directly, then try to use just mdrun instead
of mdrun_mpi. Normally you only have a mdrun_mpi if the
singleprocessorversion was installed first and you only added the
multiprocessorversion afterwards.

ciao
Jan

Francisco Tufró schrieb:
> David, thanks for answering.
> strange. i've installed one version of gromacs on the front end
> machinne but
> when it tries to run mprun_mpi it says that cannot find it (obvously
> because
> is searching on a node that is not the frontend machinne).
> Where can i find a step by step example of working with gromacs-mpi???
> I'm the administrator of the cluster and know nothing about molecules :(
> Thanks
> Francisco
>
> On 6/9/06, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>>
>> Francisco Tufró wrote:
>> > Hello list,
>> > My name is Francisco and I'm configuring a cluster to run gromacs
>> using
>> mpi.
>> > As far as i concern i have to install both gromacs and gromacs-mpi.
>> The
>> > question is: do i have to install it on every cluster machinne?
>> > i have made some tests and it seems that the answer is yes, but i
>> would
>> > like to ask to you before continuing.
>> > If anyone has successfuly configured gromacs-mpi (i'm using the rocks
>> > cluster 4.0) please contactme to share the experience.
>> > Thanks!
>>
>> That's probably the most common combination.
>> You just need one version of gromacs
>> ./configure --enable-mpi
>>
>>
>>
>> > Francisco Tufró.
>> >
>> >
>> >
>> ------------------------------------------------------------------------
>> >
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>>
>> -- 
>> David.
>> ________________________________________________________________________
>> David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
>> Dept. of Cell and Molecular Biology, Uppsala University.
>> Husargatan 3, Box 596,          75124 Uppsala, Sweden
>> phone:  46 18 471 4205          fax: 46 18 511 755
>> spoel at xray.bmc.uu.se    spoel at gromacs.org   http://folding.bmc.uu.se
>> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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