AMBER Archive (2008)

Subject: Re: AMBER: MKL libraries/Amber10

From: Thomas Patko (tpatko_at_csulb.edu)
Date: Fri May 16 2008 - 16:26:33 CDT

Perhaps MOPAC 7.1 might be a good option if anyone is
interested to switch over. It would seem that this should
work for newer compilers?

http://www.openmopac.net/Downloads/Downloads.html

Cheers,

Thomas

On Fri, 16 May 2008 13:27:40 -0700
  "David A. Case" <case_at_scripps.edu> wrote:
> On Fri, May 16, 2008, Francesco Pietra wrote:
>
>>
>> Before performing tests, may I ask why during the
>>compilation both g++ and
>> g77 were used. In particular about g77, should I have
>>indicated ifort as
>> compiler (as I'll do for Amber10 and openmpi)? I was
>>unable to see an option
>> for ifort in place of g77 for the above compilation.
>
> The mopac code does not seem to work with any compilers
>except g77 and
> gfortran. It is slated for removal, so I don't think
>there is any motivation
> for anyone to try to port to other compilers (which I
>think would be
> difficult). Furthermore, for the purposes mopac is
>mostly used for here (to
> help get am1-bcc charges) there is no need for more
>optimization.
>
> ...dac
>
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