AMBER Archive (2008)

Subject: Re: AMBER: Test failure with Amber 10

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Wed Nov 26 2008 - 06:46:41 CST

On Wed, Nov 26, 2008, Kevin Parkes wrote:
>
> I'm trying to build Amber 10 on x86_65 linux with gcc / gfortran 4.2.3.
> The process proceeds smoothly but testing generates two related erors:
>
> possible FAILURE: check mdout.tip5p.dif
> /usr/local/medivir/amber/amber10/test/tip5p
> 180,181d179
> < EKCMT = 0.2952 VIRIAL = 9.6699 VOLUME =
> 0.0001
> < Density =
> 0.
> ---------------------------------------
> possible FAILURE: check amoeba_wat2.out.dif
> /usr/local/medivir/amber/amber10/test/amoeba_wat2
> 206a207
> > EKCMT = 0. VIRIAL = 0. VOLUME =
> 0.0002
> 208a210
> > Density =
> 0.

Both differences are innocuous, I think. They have to do with roundoff errors
leading to a different printout of RMS fluctuations of a very short run. We
should probably make the tests work better, but I don't think these are cause
for concern.

...dac

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