On Wed, Oct 28, 2020, Abdul Basit wrote:
>
>Does pmemd.cuda run on GPU use any CPU at all? If so, does the performance
>depend on the CPU processor? The pmemd speed in a v100 card in our machine
>is about 80% of what is given in the AMBER benchmarks for a protein+water
>system of ~23K atoms.
pmemd.cuda makes use of the CPU only occasionally, mainly to write out
coordinates. There is a list of considerations for optimizing GPU
performance here:
https://ambermd.org/GPULogistics.php
If you want to check your V100 performance against published benchmarks,
consider just running the benchmarks yourself. Then you can experiment
with input parameters (moving slowly from the benchmark inputs to those
you are using) to judge the timing effects of various parameters.
....dac
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Received on Wed Oct 28 2020 - 05:00:02 PDT
