So from the tutorial:
mpirun -np 8 $AMBERHOME/exe/sander.MPI -ng 8 -groupfile
equilibrate.groupfile
For multiple GPUs using pmemd.cuda.MPI, do I need to use the "setenv
CUDA_VISIBLE_DEVICES #" environmental variable?
or just
mpirun -np 8 $AMBERHOME/exe/pmemd.cuda.MPI -ng 8 -groupfile
equilibrate.groupfile
On Tue, Apr 8, 2014 at 6:45 AM, Jason Swails <jason.swails.gmail.com> wrote:
> On Tue, 2014-04-08 at 03:37 -0400, Nhai wrote:
> > I dont think there is any difference.
>
> Except of course you need to use pmemd.cuda.MPI instead of sander.MPI as
> described in the relevant tutorial
> [http://ambermd.org/tutorials/advanced/tutorial7/] ;).
>
>
> >
> > Hai Nguyen
> >
> > > On Apr 7, 2014, at 9:04 PM, Milo Westler <milo.nmrfam.wisc.edu> wrote:
> > >
> > > Anyone know of a recent tutorial to do temperature REMD on multiple
> gpus?
> > >
> > > Thanks,
> > >
> > > --
> > > -- Milo
> > > ===================================================
> > > National Magnetic Resonance Facility at Madison
> > > An NIH-Supported Resource Center
> > >
> > > W. Milo Westler, Ph.D.
> > >
> > > NMRFAM Director
> > > Senior Scientist
> > > and
> > > Adjunct Professor
> > > Department of Biochemistry
> > > University of Wisconsin-Madison
> > > 433 Babcock Drive
> > > Madison, WI USA 53706-1544
> > > EMAIL: milo.nmrfam.wisc.edu
> > > PHONE: (608)-263-9599
> > > FAX: (608)-263-1722
> > > =======================================================================
> > > ========
> > > _______________________________________________
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> >
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>
> --
> Jason M. Swails
> BioMaPS,
> Rutgers University
> Postdoctoral Researcher
>
>
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>
--
-- Milo
===================================================
National Magnetic Resonance Facility at Madison
An NIH-Supported Resource Center
W. Milo Westler, Ph.D.
NMRFAM Director
Senior Scientist
and
Adjunct Professor
Department of Biochemistry
University of Wisconsin-Madison
433 Babcock Drive
Madison, WI USA 53706-1544
EMAIL: milo.nmrfam.wisc.edu
PHONE: (608)-263-9599
FAX: (608)-263-1722
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Received on Tue Apr 08 2014 - 08:00:02 PDT
