[gmx-users] GPU load from nvidia-smi

[Alex]

>
> Do the science, cite the papers, spread the word, help others, make quality
> bug reports :-) Glad you like it!
>
>
>
Oh,  I do all of that (except maybe for bug reports), but when people read
my papers, they say "that is a VERY unusual use of Gromacs -- go learn
LAMMPS." So yes, I love GMX to the point of using it for stuff it was never
intended to do. I also hope you'll forgive the fact that my postdoc is
using LAMMPS. ;)

With the input keys you suggested, we are at almost 400 ns/day, compared
with 270 with the earlier version -- and that is close to a 50% boost from
-pme gpu. A colleague just walked in and I shared the bottom of that
md.log. Expletives of awe and admiration were loudly exchanged. We're doing
the upgrade for my 8-year old desktop-turned-linux-box with a single puny
GTX 960 -- just because it would be dumb not to.

Hats off to you guys, very well done.

Alex

On Thu, Feb 8, 2018 at 12:44 PM, Mark Abraham <mark.j.abraham at gmail.com>
> > wrote:
> >
> > > Hi,
> > >
> > > Yes. Note the new use of -gputasks. And perhaps check out
> > > http://manual.gromacs.org/documentation/2018-latest/
> > > user-guide/mdrun-performance.html#types-of-gpu-tasks
> > > because
> > > things are now different.
> > >
> > > gmx mdrun -ntmpi 3 -npme 1 -nb gpu -pme gpu is more like what you want.
> > >
> > > Mark
> > >
> > > On Thu, Feb 8, 2018 at 8:36 PM Alex <nedomacho at gmail.com> wrote:
> > >
> > > > I think this should be a separate question, given all the recent mess
> > > with
> > > > the utils tests...
> > > >
> > > > I am testing mdrun (v 2018) on a system that's trivial and close to
> a 5
> > > x 5
> > > > x 5 box filled with water and some ions. We have three GPUs and the
> run
> > > is
> > > > with -nt 18 -gpu_id 012 -pme -gpu.
> > > >
> > > > nvidia-smi reports 65% load on 0 and nothing on 1 and 2. Is this
> > normal?
> > > >
> > > > Thanks,
> > > >
> > > > Alex
> > > > --
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