I'm trying to get a sense of your numbers here. Are these for a run of the
Factor IX benchmark? It looks like you might be running one of the old
Factor IX benchmarks with a 2fs time step. Are you running an Amber18
executable, and then Amber20 executable, on the same mdin and prmtop to get
these numbers? I have been running our latest master branch code, which
hardly diverges from the Amber20 release as of yet, on the published
benchmarks <
http://ambermd.org/GPUPerformance.php> and the performance
relative to Amber18 appears unchanged on a variety of GPUs.
Dave
On Sun, May 17, 2020 at 4:53 AM viktor drobot <linux776.gmail.com> wrote:
> Hello. It is possible to use custom compiler but not with usual exporting
> of CC, CXX and FC. Personally I set compiler names by hand in
> amber20_src/cmake/AmberCompilerConfig.cmake at lines 122-124 to "gcc-8",
> "g++-8" and "gfortran-8", correspondingly (I'm on Arch Linux and we have
> gcc 10 as default compiler but still have gcc 8 installed in parallel for
> cuda applications). try this scheme
>
> 73, Viktor
>
> вс, 17 мая 2020 г., 11:43 Filip Fratev <fratev.biomed.bas.bg>:
>
> > Hi,
> >
> > I was able to install pmemd.cuda only if I use the old ./configuration
> > method. In this way the link between gcc7 and cuda 10.2, as such for
> > example |sudo ln -s /usr/bin/gcc-7.xx /usr/local/cuda/bin/gcc| is
> > possible. However, this is not possible using the new cmake procedure.
> >
> > Further, I notice significant performance drop of Amber20 in comparison
> > to Amber18. I don't know whether this is due to the compilation process
> > make v.s cmake as this has been already noticed for Sander.
> >
> > These are the numbers obtained by GTX 2080Ti and Factor X system:
> >
> > Steps Amber20 Amber18
> >
> > 10K 177.06ns/day 198.31
> >
> > 50K 175.33ns/ day 196.18
> >
> > Any comments and sharing experience by other users could be helpful.
> >
> >
> > Regards,
> >
> > Filip
> >
> >
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> >
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Received on Tue May 19 2020 - 13:00:02 PDT
