AMBER Archive (2008)

Subject: Re: AMBER: compiling ambertools with intel compilers

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Nov 20 2008 - 12:44:21 CST

I applied the latest bugfix.all and recompiled (icc-MKL/g77)
AmberTools (which should already have been updated to version 1.2 as
tAmberTools-1.2-1.2. tar.bz2 was still in my $AMBERHOME. The procedure
finished with:

Completed installation of AmberTools, version 1.1

In doubt, I started again from

tar xvfj AmberTools-1.2.tar.bz2

arriving again at installation of version 1.1

Is that correct for version 1.2?

Thanks

francesco pietra

On Thu, Nov 20, 2008 at 5:38 PM, Francesco Pietra <chiendarret_at_gmail.com> wrote:
> 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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