Dňa Ut 18. Júl 2006 16:20 Diane Fournier napísal: > 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 ?
At first, you must have compiled GROMACS with MPI support [ --enable-mpi directive by ./configure command]. After that, there are small differences - grompp must split task for 32 processors (in your case) [ -np 32 directive] and you have to run mdrun through mpirun/mpiexec/... command (this depends on MPI library you use). And also the mdrun should know you have 32 simultaneous processes [ -np 32 directive]. So you can't use the same .tpr file. I hope, this will help a little. _______________________________________________ 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
