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 Sun May 17 2020 - 02:00:03 PDT
