Hi Dave,
Sorry for late response. Meantime I saw that other users have confirmed
my observation.
Yes, this is the Factor IX bench, 2fs, with same input parameters which
Ross used (like those in mdin file) and I directly compared with Amber
18 on the same system. The difference, as also the other observed, is
about 12-15%.
Can you test with some 2080Ti, 2080, 2070, ect. GPUs?
I hope that my post was helpful.
Regards,
Filip
На 19-May-20 в 22:39, David Cerutti написа:
> 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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Received on Wed May 27 2020 - 03:30:02 PDT
