[gmx-users] Re: mpi enabled gromacs (

Dr. Vitaly Chaban vvchaban at gmail.com
Tue Oct 23 12:05:31 CEST 2012

> I have recomplied the -fPIC and its complied well. I have not used mpi
> cluster before so have some few doubts on it.

The -fPIC key stands for position independent code and has nothing to
do with parallelism itself.

> Could you please tell me how can i check whether my gromacs installed with
> enable_mpi. How do i check the cluster are connected in groamcs?

./configure --enable-mpi

>Is that
> same procedure of running simulation steps with normal PC such as pdb2gmx,
> grompp, or should i need to specify the mpi like pdb2gmx_mpi, grompp_mpi ?


Dr. Vitaly V. Chaban
MEMPHYS - Center for Biomembrane Physics
Department of Physics, Chemistry and Pharmacy
University of Southern Denmark
Campusvej 55, 5230 Odense M, Denmark

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