[gmx-users] GROMACS on Bluegene

[Mike Hanby]

I keep failing the ../configure .... when I have -lmass or -lmassv in
LIBS for the frontend gromacs configure:

-----------------------------
checking for C compiler default output file name... 
configure: error: C compiler cannot create executables
-----------------------------

XLMASS=/opt/ibmcmp/xlmass/bg/4.4
ESSL=/opt/ibmmath
MPI=/bgl/BlueLight/ppcfloor/bglsys
BG_INCLUDE="-I$ESSL/include -I$MPI/include -I$XLMASS/include
-I$VAC/include -I$XLF/include"
MPILIBS="-L$MPI/lib -lmpich.rts -lmsglayer.rts -ldevices.rts -lrts.rts
-ldevices.rts -lrts.rts"
ESSLLIBS="-L$ESSL/lib -lesslbg"
BG_LIBS="-L$VAC/lib $ESSLLIBS -lxlopt -lnss_files -lnss_dns -lresolv -lc
-lnss_files -lnss_dns -lresolv $MPILIBS"

../configure --prefix=$PREFIX \
      --enable-fortran \
      --enable-ppc-sqrt \
      --disable-ppc-altivec \
      --enable-fortran \
      --with-fft=fftw3 \
      --without-x \
      CC="xlc_r -q64" CFLAGS="-O3 -qarch=auto -qtune=auto" \
      CXX="xlC_r -q64" CXXFLAGS="-O3 -qarch=auto -qtune=auto" \
      CPPFLAGS="-I$FFTW/include $OTHERINCLUDES" \
      F77="xlf_r -q64" FFLAGS="-O3 -qnoprefetch -qarch=auto -qtune=auto"
\
      LDFLAGS="-L$FFTW/lib " \
      LIBS="$XLMASS/lib -lmass -L$FFTW/lib"

If I remove $XLMASS/lib -lmass LIBS variable, the configure continues
on.

The /opt/ibmcmp/xlmass/bg/4.4 directory has the following libraries
/opt/ibmcmp/xlmass/bg/4.4/bglib:
 libmass.a
 libmassv.a

/opt/ibmcmp/xlmass/bg/4.4/lib:
 libmass.a
 libmassvp4.a
 libmassvp5.a

/opt/ibmcmp/xlmass/bg/4.4/lib64:
 libmass_64.a
 libmassvp4_64.a
 libmassvp5_64.a

Any suggestions?


-----Original Message-----
From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of Mark Abraham
Sent: Wednesday, November 12, 2008 4:20 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] GROMACS on Bluegene

Roland Schulz wrote:
> Mathias has updated the wiki:
> http://wiki.gromacs.org/index.php/GROMACS_on_BlueGene

That's great, there's a lot of useful info here.

There are still outstanding issues with the kernels - see the discussion

here and my various bugzillas 
http://www.gromacs.org/pipermail/gmx-developers/2008-November/002873.htm
l

Mark
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