[gmx-users] Configuration on an IBM power computer

Arthur Roberts aroberts99163 at yahoo.com
Mon Aug 28 19:38:22 CEST 2006

Hi, Volker

I have installed Gromacs 3.3.1 on a couple of IBM
power computers (i.e. P655+).  You need to install
fftw3, and not fftw 2.15.  fftw 2.15 didn't seem to
work with AIX 5.2.  

Here are the instructions:

Installing fftw3

setenv MPICC 'mpcc_r -q64'
setenv CC 'xlc_r -q64'
setenv F77 'xlf_r -q64'
setenv OBJECT_MODE 64
setenv LDFLAGS  
setenv CPPFLAGS 
setenv FFLAGS '-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1
setenv CFLAGS '-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1



make install

Installing Gromacs 3.3.1

setenv MPICC 'mpcc_r -q64'
setenv CC 'xlc_r -q64'
setenv F77 'xlf_r -q64'
setenv OBJECT_MODE 64
setenv FFLAGS '-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1
setenv CFLAGS '-O3 -qarch=pwr4 -qtune=pwr4 -qmaxmem=-1
setenv LDFLAGS

poe "./configure --enable-mpi
--disable-vectorized-sqrt --program-suffix="_mpi"

You may need to adjust this for your particular
computer configuration, but I have gotten this to
essentially work on two IBM Power P655+.

I hope this helps.

Best wishes,
Art Roberts

Department of Medicinal Chemistry
University of Washington
Seattle, WA 98195

--- Volker Knecht <vknecht at mpikg.mpg.de> wrote:

> Dear all,
> I have a problem with the configuration of gmx3.3 on
> an IBM power 
> computer which was reported in here in the mailing
> list previously by 
> Xie Yinghong. When trying to configure a parallel
> version of gmx on an 
> IBM power computer with operating system AIX, I
> recieve the error
>     "cannot compute sizeof (int)".
> I have contacted Xie Yinghong who told me that this
> problem only occurs 
> with the parallel and not with the sequential
> version. He could not 
> solve the problem, but, rather, uses gmx3.2 now for
> which the problem 
> does not occur. This is, however, no option for me,
> as I want to use a 
> feature not implemented in gmx3.2 yet.
> Does anyone have any idea how to solve this problem?
> Your help would be greatly appreciated.
> Kind regards,
> Volker
> -- 
> Dr. Volker Knecht
> Theory Department
> Max Planck Institute of Colloids and Interfaces
> Research Campus Golm
> 14424 Potsdam, Germany
> Phone: +49-331-567-9610
> Fax: +49-331-567-9612
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