[gmx-users] mdrun_mpi command

Xavier Periole x.periole at chem.rug.nl
Thu Jun 17 11:54:45 CEST 2004

Yinghong wrote:

> Dear all:
> I need to execute Gromacs with MPI version, for example, in common PC
> with 1 CPU, we use the following command to make MD running.
> mdrun -v -s em -e em -o em -c after_em.
> What is the corresponding command with "mdrun_mpi"? assuming I use 16
> parallel CPUs.
mpirun -np 16 mdrun_mpi

> Another question: can I use "mdrun -np 16 -v -s em...." to replace
> "mdrun_mpi", are both the same?
You just ahve to compile gromacs with the option mpi on (--enable-mpi)



   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at chem.rug.nl
   web-page: http://md.chem.rug.nl/~periole

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