Dear David,
Thanks for your follow-up. If the errors are with GB calculation, then that's quite serious because the most common post-processing tasks we will do is MMPB(GB)SA.
Unfortunately just a few days ago the server suffered a crash when we tried to re-allocate the disk space. I lost the amber20_installation directories. I will re-install everything and report the results.
David, what will be the potential way to solve this DPFP errors? Re-compiling with different ways? Install on a different workstation/cluster.....?
Thanks a lot,
Guqin
-----邮件原件-----
发件人: David A Case [mailto:david.case.rutgers.edu]
发送时间: 2021年4月28日 19:58
收件人: AMBER Mailing List <amber.ambermd.org>
主题: [ambermd.org代发]Re: [AMBER] 答复: [ambermd.org代发]Re: Max relative errors questions in parallel and cuda.serial test
On Wed, Apr 28, 2021, 石谷沁 wrote:
>
>Thought I need to bring this up again...I encountered large CUDA test
>error with DPFP precision mode. The maximum relative errors are usually
>at the level of e-01.
The errors you see are quite serious. But they are all in generalized Born calculations, so you are probably safe in running explicit solvent simulations.
I think you mentioned that you didn't see errors in SPFP. Could you go to $AMBERHOME/test and run "make test.cuda.serial.SPFP"? Do you see no errors there?
....thanks....dac
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Received on Wed Apr 28 2021 - 18:00:02 PDT
