AMBER Archive (2007)

Subject: Re: AMBER: amber 9: fortran/test failures

From: David A. Case (case_at_scripps.edu)
Date: Tue Mar 27 2007 - 16:15:50 CST

On Tue, Mar 27, 2007, Stern, Julie wrote:
> I also have some possible test failures to ask about:
> 1) pb_pgb: The Etot and TEMP's are largely differing, not just in a decimal place.
> < NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 301.06 PRESS = 0.
> < Etot = -14327.0777 EKtot = 3899.5186 EPtot = -18226.5964
>
> ---
>
> > NSTEP = 1 TIME(PS) = 4.011 TEMP(K) = 303.59 PRESS = 0.
> > Etot = -14294.2980 EKtot = 3932.2984 EPtot = -18226.5964

This indeed looks serious.

> 2) amoeba_jac: volume seems too large a difference
>
> < EKCMT = 0. VIRIAL = 0. VOLUME = 0.0013
> > EKCMT = 0. VIRIAL = 0. VOLUME = 0.0028

this is innocuous: the program is trying to compute a standard deviation of a
distribtuion with only one element. Someone could fix this, but it is not
a problem.

...dac

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