AMBER Archive (2005)

Subject: Re: Fwd: Re: AMBER: AMBER Test

From: David A. Case (case_at_scripps.edu)
Date: Thu May 12 2005 - 10:33:15 CDT

On Wed, May 11, 2005, Anthony Cruz wrote:

> After applying the bugfix.all and compile again 1 test dont pass:
>
> How can fix it???
> ==============================================================
> cd pb_pgb; ./Run.pbpgb
> diffing mdout.pbpgb.save with mdout.pbpgb
> possible FAILURE: check mdout.pbpgb.dif
> ==============================================================
>
> acruz_at_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
> 69c69,70
> < EELEC = -24281.4685 EGB = 0.0000 RESTRAINT =
> 0.0000
> ---
> > EELEC = -24281.4685 EGB = 0.0000 RESTRAINT =
> 41.8975

Just ignore this failure...there is no problem here. See my previous email
on this subject, excerpted below.

...dac

>
> Subject: Re: AMBER: AMBER Test
> Date: Tuesday 26 April 2005 10:12 am
> From: David Case <case_at_scripps.edu>
> To: amber_at_scripps.edu
>
>
> > cd pb_pgb; ./Run.pbpgb
> > diffing mdout.pbpgb.save with mdout.pbpgb
> > possible FAILURE: check mdout.pbpgb.dif
> >
> >
> > acruz_at_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.
>
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