Thanks, Dr. Case
I ran the test with the exact same data I used to run under Amber18 and
Amber16. It's GB calculation. The GPUs are GeForce GTX 980 Ti.
I will try to install a more recent version of CUDA toolkit.
Thanks!
Chen
On Tue, Jun 15, 2021 at 9:02 AM David A Case <david.case.rutgers.edu> wrote:
> On Mon, Jun 14, 2021, Yu Chen wrote:
> >
> >We just finished installing Amber20 on Centos 6.9. It's compiled with
> >gcc5.2.0 and cuda80.
> >
> >After installation, we ran some previous tests with GPU accelerations. All
> >of them finished 5 times slower than previous versions.
>
> It might good to run one of the benchmark calculations that most
> resembles the previous tests you mention above. Are your tests on
> large-ish
> or small-ish systems? PME or GB? Anything else that might help. Knowing
> what sort of GPU card you have might also help.
>
> Cuda 8.0 is pretty old by now, and it's likely that Amber developers
> haven't
> tested Amber20 with that SDK. So it's worth considering installing a more
> recent version.
>
> Maybe someone on the list will recognize the symptoms here, but more info
> would make that more likely.
>
> ...dac
>
>
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Received on Tue Jun 15 2021 - 12:30:02 PDT
