[gmx-users] Re: mpi enabled gromacs (
grajiv03 at gmail.com
Tue Oct 23 13:52:04 CEST 2012
Thanks for your reply. Actually, i have installed gromacs in my cluster and
then i configured with --enable-mpi --program-suffix=_mpi* *option
by following make mdrun, make install-mdrun. It installed nicely and does
works well. I want to know how would i check whether mpi works in gromacs?
Is there any commands that i can check ? Thanks in advance,
On Tue, Oct 23, 2012 at 7:05 PM, Dr. Vitaly Chaban <vvchaban at gmail.com>wrote:
> > 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
> > 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
> > 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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