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

Mark Abraham Mark.Abraham at anu.edu.au
Wed Nov 19 01:27:47 CET 2008

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.

> 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.


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