Re: [AMBER-Developers] CUDA Conformance Test not deterministic

From: Jason Swails <jason.swails.gmail.com>
Date: Sat, 14 Nov 2020 18:33:45 -0500

Increasing the tolerance. These are tiny differences compared to most in our regression suite.

Thanks,
Jason

--
Jason M. Swails 
> On Nov 14, 2020, at 5:28 PM, Scott Le Grand <varelse2005.gmail.com> wrote:
> 
> This test appears to be ever so slightly nondeterministic. About 1 in 4
> runs on TOT is showing this tiny difference. I suspect is because DPFP
> energy accumulation is not quite deterministic. Which is preferable here?
> Increasing the tolerance by a factor 2 or ignoring the test?
> 
> possible FAILURE:  check md_SC_NVT_SC_-1.o.dif
> /media/work/slegrand/amber/test/cuda/gti/SC_Correction/complex
> 3158c3158
> <  Etot   =         3.9278  EKtot   =       146.6202  EPtot      =
> 145.6113
>> Etot   =         3.9277  EKtot   =       146.6202  EPtot      =
> 145.6113
> ### Maximum absolute error in matching lines = 1.00e-04 at line 3158 field 3
> ### Maximum relative error in matching lines = 2.55e-05 at line 3158 field 3
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Received on Sat Nov 14 2020 - 16:00:02 PST