[gmx-users] SMP/Parallel mdrun
ijstokes at crystal.harvard.edu
Thu Nov 27 03:49:10 CET 2008
Mark Abraham wrote:
> Terminology - GROMACS is not threaded, but uses MPI processes for
Yes, I gathered that.
>> I have an MPI-compiled version of gromacs v4.0 and am attempting to
>> get parallel execution on a 2x2 core AMD Opteron system via:
>> $ lamboot
>> $ mdrun -np 4 -s ../1WOM.tpr -v -N 4
> -N does nothing, and -np is no longer accepted - as you'd know from
> reading mdrun -h, right?
That is a bit of a condecending way of putting it. If I knew -N did
nothing and -np was no longer accepted, then of course I would not have
used them. In fact, I was reading the documentation from a file called
"manual-4.0.pdf" which stated:
If you have a single machine with multiple processors you don’t have to
use the mpirun com-
mand, but you can do with an extra option to mdrun:
% mdrun -np 8 -s topol -v -N 8
so that is where I took the example from. I think this PDF was linked
from the gromacs "documentation" section of the website.
> Like most MPI parallel codes, you need to use mpirun. If your lam
> environment is correctly configured, then I think you will not need
> -np 4 as an argument to mpirun.
> Also, probably you are actually running a non-MPI gromacs, since by
> default, using --enable-mpi will suffix mdrun to be mdrun_mpi.
Doesn't look like it:
$ ./configure --prefix=/opt/osg-shared/se/app/site --with-pic --enable-mpi
$ make install
$ ls /opt/osg-shared/se/app/site/bin/ | grep mdrun
Anyway, thanks for your suggestions because I now have it working via:
$ mpirun -np 4 /opt/osg-shared/se/app/site/bin/mdrun -s ../1WOM.tpr -v -N 4
and I see 4 processes running at 100% and an estimated run time 25% of
the serial version.
Ian Stokes-Rees, Research Associate
SBGrid, Harvard Medical School
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