[gmx-users] Re: Gromacs-4.0.2: Compilation problem on IBM P690 Regatta System

Suman Chakrabarty suman at sscu.iisc.ernet.in
Wed Nov 19 12:22:10 CET 2008

On Wed, Nov 19, 2008 at 5:57 AM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Suman Chakrabarty wrote:
>> Now when I try to follow his script posted at
>> http://www.gromacs.org/pipermail/gmx-users/2008-November/037973.html ,
>> I find that it does not work for me. Error is:
>> checking for mpxlc... mpcc -q64 -compiler xlc_r
>> checking whether the MPI cc command works... configure: error: Cannot
>> compile and link MPI code with mpcc -q64 -compiler xlc_r
> xlc_r is a compiler for multithreaded applications, which GROMACS isn't
> (despite the configure flag). Just use mpcc and don't make trouble.

Before encountering the script in the cited post, I was doing just
that. My configure script was:

export CPPFLAGS=-I/home/phd/02/csdsuman/FFTW/FFTW320/include
export LDFLAGS=-L/home/phd/02/csdsuman/FFTW/FFTW320/lib


./configure --prefix=${builddir} --program-suffix="_mpi" --without-x
--disable-largefile --enable-mpi

But it ended with the aforesaid problem:

checking for int... yes
checking size of int... configure: error: cannot compute sizeof (int)

But as you suggested, may be I should go back to our cluster admin,
though it is excruciatingly difficult to find him at the right place
at the right time! :(


>> Is there any way I can find out what are the proper flags to be used
>> for the AIX compilers without consulting the cluster admin?!
> I'd say this is the sort of question that they were for, especially if
> they're being paid to do it and we aren't.
> Mark

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