The information must be out there, somewhere, because I found it... But in summary: You'll need to compile gromacs with MPI support. See the installation instructions for details about that. Once you've got MPI-enabled gromacs, you need to run grompp with the option -np (number of nodes to run over). So no, you can't use the same tpr. mdrun then needs to be run, also with the option -np (might be -N - it seems to change sometimes) as an command within an mpi command, depending on which flavour of MPI you are using. So for LAM, the command looks something like : mpirun -c (number of processors) mdrun -N (number of processors) -s topol.tpr etc. But it varies according to which MPI you use, your hardware etc.
Have a closer look at the options available in grompp and mdrun, and the manual for whatever MPI you use. --- Diane Fournier <[EMAIL PROTECTED]> wrote: > Hi gromacs users > > I've already used gromacs single-processor version > and I want to use the parallel version of gromacs on > a SGI Altix 2700 with 32 processors. I'm wondering > how to proceed, because this does not seem to be > explained properly anywhere. Do I have to give > special instructions in grompp to split the > simulation on several processors, or can I use the > same .tpr file I'm using with the single-processor > version of mdrun ? > > Thank you > > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the > list. Use the > www interface or send it to > [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
