AMBER Archive (2008)

Subject: Re: AMBER: compiling ambertools with intel compilers

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Thu Nov 20 2008 - 06:04:22 CST

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

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