Re: amber-developers: AIX test case failures

From: David A. Case <>
Date: Sat, 12 Apr 2008 19:00:05 -0700

On Fri, Apr 11, 2008, Scott Brozell wrote:
> Yes, non gnu building of AmberTools seems to have been an afterthought.

I don't think this has much to do with gnu or nongnu. Basically, none of the
developers, or earlier users of NAB, use AIX. So, it never gets tested.

> If we go non gnu then configure_at should be made consistent
> with configure_amber.

The two are substantially different: AmberTools requires C and C++, plus a
fortran program capable of compiling mopac (so far, only g77 and gfortran are
known to work).

Amber mainly requires an F95 compiler, with much smaller dependency on C.
(We could almost get by without the need for a C compiler, but I think that
netcdf needs one.)

So, each needs to be correct.

> > grep -R "&end" $AMBERHOME/test/* returns a HUGE number of entries

But note that a great many of these are for tests that are never run.
Once CVS is cleaned up for Amber11, many will disappear.

> > Note a lot of the NCSU test cases also seem to be
> > lacking the initial space in front of &cntrl.

Does this cause a problem? Is the space still required for any compilers?

> These days, this should not be necessary. At least in the very near
> future, there should be no need for any f77 artifacts in the codes.

I think we are already "there" for Amber.

Received on Fri Apr 18 2008 - 21:18:56 PDT
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