Re: [AMBER] 答复: [ambermd.org代发]Re: Max relative errors questions in parallel and cuda.serial test

From: David A Case <david.case.rutgers.edu>
Date: Wed, 28 Apr 2021 07:58:01 -0400

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 - 05:00:03 PDT
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