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
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 28 2021 - 05:00:03 PDT
