[gmx-users] Installation of Vers. 3.1.3 on IBM RS/6000

[Claudio Redaelli (CSCS)]

hi,

 I don't know if this stuff is still open, but
probably I found the miss:

-in order to support LARGE_FILE on AIX (>2GB) 
simply compile both fftw and gromacs in 64bit:

for fftw, something like (in [t]csh):

setenv F77 mpxlf_r
setenv OBJECT_MODE 64
setenv CC mpcc_r
setenv CFLAGS "-O3 -q64 -qansialias -w"
setenv F77LAGS "-O3 -q64"
setenv LIBS "-L/usr/lpp/ppe.poe/lib -lmpi_r"
setenv CPPFLAGS -I/usr/lpp/ppe.poe/include

./configure --enable-threads --enable-mpi /
	    --enable-type-prefix

for gromacs:

setenv F77 'f77 -q64'
setenv CC 'cc -q64'
setenv OBJECT_MODE 64
setenv MPICC 'mpcc_r -q64'
./configure --prefix=/apps/gromacs --exec-prefix=/apps/gromacs 
--disable-float --enable-mpi --program-suffix=_mpi


BTW: Is there a test's suite to validate a gromacs installation?
 

> 
> 
> thanks! --disable-largefile helps indeed!
> rainer
> 
>  Lindahl wrote:
> 
> > Rainer Boeckmann wrote:
> >
> > >hi,
> > >
> > >trying to compile the GROMACS 3.1.3 version (MPI version) on an IBM RS=
> /6000
> > >(type pS 690, "Regatta") I get the following error messages:
> > >
> > >"mpcc -DHAVE_CONFIG_H -I. -I. -I../../src -I../../include
> > >-DGMXLIBDIR=3D\"/usr/users/rboeckm/bin/g81/share/gromacs/top\"
> > >-I/usr/users/rboeckm/bin/fftw/include -O3 -qarch=3Dpwr3 -qtune=3Dpwr3 =
> -qmaxmem=3D16384
> > >-c -M 3dview.c
> > >"/usr/include/stdio.h", line 434.12: 1506-343 (S) Redeclaration of fge=
> tpos64
> > >differs from previous declaration on line 274 of "/usr/include/stdio.h=
> ".
> > >"/usr/include/stdio.h", line 434.12: 1506-377 (I) The type "long long*=
> " of
> > >parameter 2 differs from the previous type "long*".
> > >...
> > >..."
> > >
> > >and so on. Does anyone know a solution?
> > >
> > Sounds like an internal inconsistency in the IBM include files:
> > apparently the definition of fgetpos64
> > don't agree on lines 274 and 434 of stdio.h. Complain!
> >
> > To compile Gromacs in the meantime you could try and disable largefile
> > (>2GB) support with
> > the --disable-largefile option to configure.
> >
> > Cheers,
> >
> > Erik


-- 
Claudio Redaelli
HPC Application Analyst
Swiss Center for Scientific Computing
Via Cantonale, CH-6928 Manno

Tel: +41(91)610 8241
Fax: +41(91)610 8282
mailto:redaelli at cscs.ch
http://www.cscs.ch/~redaelli/