Dear Francesco,
These are all minor differences that you can ignore - if you look carefully
you will see the difference is always in the last decimal place which means
it is simply a rounding issue. So you are set and ready to go.
All the best
Ross
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> -----Original Message-----
> From: owner-amber.scripps.edu
> [mailto:owner-amber.scripps.edu] On Behalf Of Francesco Pietra
> Sent: Saturday, June 30, 2007 09:19
> To: amber.scripps.edu
> Subject: Re: Fwd: Re: AMBER: make test serial
>
> Thanks. When correctly run
>
> $ make test.serial
>
> does indeed generate a TEST_FAILURES.diff, related to amoeba,
> QM-MD, and
> antechamber. The latter module will be my horse.
>
> I tried to understand the failures displayed. Cryptic for me
> at this stage.
> Therefore, I regret to have to ask for help again. Though, I
> understand, I am
> on the right road.
>
> Thanks
> francesco
>
>
> --- "David A. Case" <case.scripps.edu> wrote:
>
> > On Sat, Jun 30, 2007, Francesco Pietra wrote:
> >
> > > $ make test serial
> >
> > This should be "make test.serial". A summary of failures
> (if any) is
> > maintained in TEST_FAILURES.diff. Since elsize is the last
> test, you are
> > probably fine.
> >
> > If you are new to Amber, I strongly recommend you just use
> the serial codes
> > for a while, gaining some experience. There is generally
> no need for
> > parallel
> > codes until you have big jobs, and until you are convinced
> that you will be
> > able to run and analyze them correctly. Almost everyone
> finds that running
> > biomolecular simulation tools takes some learning.
> >
> > ...dac
> >
> >
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Received on Sun Jul 01 2007 - 06:07:52 PDT
