AMBER Archive (2008)

Subject: Re: AMBER: compiling ambertools with intel compilers

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 20 2008 - 10:38:29 CST

Then, I don't see any advantage in using icc in place of gcc, unless
AmberTools can make use of the MKL libraries of icc.

Actually I compiled AmberTools 1.2 with icc-MKL/g77. Now that I have
to recompile for the bugfixes, are the MKL libraries worth while in
this case?

Thanks
francesco pietra

On Thu, Nov 20, 2008 at 1:04 PM, 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
>
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