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 <[EMAIL PROTECTED]> 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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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