ruary 22, 2018 4:15 PM
Subject: Re: [gmx-users] 2018 performance question
Hi,
What I meant is _not_ that you should scale the GPU-accelerated
GROMACS across multiple GPUs -- the scaling efficiency is not great
and depends a lot on the system size.
What I meant instead is that the GROMACS 2018 rele
Hi Michael,
What you observe is most likely due to v2018 by default shifting the
PME work to the GPU which will often mean fewer CPU cores are needed
and runs become more GPU-bound leaving the CPU without work for part
of the runtime. This should be easily seen by comparing the log files.
hi
just installed gmx-2018 on a x86_64 PC with a Geforce GTX 780 and the
cudasoftware directly from the nvidia webpage (didn't work using the debian
nvidia packages)
output of lscpu is included below.
i find that:
1) 2018 is slightly faster (~5%) than 2016.2) both 2016 and 2018 use the GPU,
