AMBER Archive (2008)

Subject: Re: AMBER: compiling ambertools with intel compilers

From: Thomas Patko (tpatko_at_gmail.com)
Date: Thu Nov 20 2008 - 16:15:58 CST

I think that I may have asked this question before, but have anyone in the
AMBER development group look at the MOPAC 7.1 for this purpose. It is
essentially MOPAC6 but with some slight modifications to support modern F90
compilers. It is public domain.

http://www.openmopac.net/Downloads/Mopac_7.1source.zip

Cheers,

Thomas

On Thu, Nov 20, 2008 at 4:04 AM, David A. Case <case_at_biomaps.rutgers.edu>wrote:

> On Thu, Nov 20, 2008, Alan wrote:
>
> >
> > ./configure_at icc
> >
> > Testing the C compiler:
> > icc -wd117,177,266,880,1011 -o testp testp.c
> > OK
> >
> > Testing the g77 compiler:
> > g77 -O2 -fno-automatic -finit-local-zero -o testp testp.f
> > OK
> >
> > ...
> >
> > Everything is fine, it's just curiosity about if the fortran part of
> > ambertools is still being compiled with g77 and if so why?
>
> We would prefer to have AmberTools not depend on fortran at all (just for
> simplicity) , but don't yet have any non-fortran version of mopac.
>
> The mopac code we do use is very old, and does not compile and run
> correctly
> with many modern compilers, including ifort. g77 and gfortran are the only
> ones known to work, athough it is possible that other compilers could be
> used.
>
> ...dac
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo_at_scripps.edu
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu