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

Suman Chakrabarty suman at sscu.iisc.ernet.in
Tue Nov 18 20:27:29 CET 2008

On Tue, Nov 18, 2008 at 5:48 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> Suman Chakrabarty wrote:
>> But now I have problem with the parallel (MPI) version. When I issue
>> the command:
>> ./configure --prefix=/home/hpcscratch/csdsuman/Gromacs/GMX402
>> --disable-largefile --enable-mpi --disable-nice
>> --program-suffix="_mpi"
>> It ends with the following error:
>> checking whether byte ordering is bigendian... yes
>> checking for int... yes
>> checking size of int... configure: error: cannot compute sizeof (int)
>> See `config.log' for more details.
> Please read this post from the archives, and the subsequent responses:
> http://www.gromacs.org/pipermail/gmx-users/2008-November/037935.html
> -Justin

Thanks for your response, Justin. I must have missed it! But the
problem is that it could not solve my problem yet.

You had suggested to specify the location of mpicc with an MPICC
environment variable. But my system does not have "mpicc", but it has
"mpcc" instead, which is detected by configure script alright. This
was the same case for Xavier (who had started the other thread).

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

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 am kind of stuck with this problem!


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