Sorry, that should have been (for REMD instead of equilibrate):
mpirun -np 8 $AMBERHOME/exe/pmemd.cuda.MPI -ng 8 -groupfile remd.groupfile
On Tue, Apr 8, 2014 at 9:36 AM, Milo Westler <milo.nmrfam.wisc.edu> wrote:
>
> 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
> =======================================================================
> ========
>
--
-- 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 - 08:00:04 PDT
