On Tue, Apr 26, 2005, Anthony Cruz wrote:
>
> cd nonper; ./Run.cap
> diffing mdout.cap.save with mdout.cap
> possible FAILURE: check mdout.cap.dif
>
>
> acruz.tccg5:~/amber/amber8/test/nonper> more mdout.cap.dif
> 76c76
> < Etot = -3409.9453 EKtot = 2056.0343 EPtot =
> -5465.9796
> ---
> > Etot = -3404.4787 EKtot = 2056.0343 EPtot =
> -5460.5130
Please see bugfix.43.
>
>
> cd pb_pgb; ./Run.pbpgb
> diffing mdout.pbpgb.save with mdout.pbpgb
> possible FAILURE: check mdout.pbpgb.dif
>
>
> acruz.tccg5:~/amber/amber8/test/pb_pgb> more mdout.pbpgb.dif
> 66c66
> < Etot = -14371.5201 EKtot = 3870.9870 EPtot =
> -18242.5071
> ---
> > Etot = -14329.6226 EKtot = 3870.9870 EPtot =
> -18200.6096
This looks like the same problem, but I don't see a bugfix for it. The error
is innocuous.
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Tue Apr 26 2005 - 15:53:00 PDT
