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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun May 17 2020 - 02:00:02 PDT
