AMBER Archive (2006)

Subject: Re: AMBER: amber9 Test Failer

From: David A. Case (case_at_scripps.edu)
Date: Tue Aug 15 2006 - 10:05:54 CDT

On Tue, Aug 15, 2006, kawamura_hiro_at_riken.jp wrote:
>
>
> $ make test.sander
> ==============================================================
> cd amoeba_jac; ./Run.amoeba_jac
> diffing amoeba_jac.mdout.save with amoeba_jac.mdout
> possible FAILURE: check amoeba_jac.mdout.dif
> ==============================================================
>
> $ catamoeba_jac.mdout.dif
> 206c206
> < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013
> ---
> > EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028
>
> Is this not a problem?

This is not a problem. Both values (.0013 and .0028) are incorrect, but not
used anyway for a constant-volume run. If anyone fixes this buglet, please
post the code the the list.

...dac

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