Sorry,
I forgot to thank you Viktor for your helpful suggestion !!
It is strange but it dose not work for me. I can't see some logical
explanation and what could be the difference.
It seems that more tests are necessary on systems which are different
than CentOS and Mac. For instance, my installation problems with Cmake
have been detected (same errors) by Amber developers a day before
official release to be lunched. I suspect that they just haven't been
resolved and tested for most popular Linux systems yet.
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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>>>
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Received on Wed May 27 2020 - 03:30:03 PDT
