[gmx-users] GROMACS on Bluegene

[Mark Abraham]

Mike Hanby wrote:
> 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?

MASS and MASSV are some optimized math libraries with and without 
vectorization - anything in a "bg" subdirectory is only suitable for 
execution on the back end.

Even if you have a MASS/MASSV for the front end, unless you're planning 
on running mdrun on it, you won't want it for 99% of GROMACS usage.

Mark