[gmx-developers] instructions for mpicc+ESSL on Blue Gene

[Mark Abraham]

Hi,

mdrun is the only GROMACS code that should be run on the back end of BG/Q,
and it makes no calls to BLAS or LAPACK, despite our build system being
crude enough to depend on it. So the current install guide is a bit out of
date - it's not worth going to any trouble to provide a vendor BLAS or
LAPACK on any system.

Mark

On Sat, Mar 16, 2013 at 10:52 PM, Jeff Hammond <jhammond at alcf.anl.gov>wrote:

> admin/installguide/installguide.tex states "mpicc is used for
> compiling and linking. This can make it awkward to attempt to use
> IBM's optimized BLAS/LAPACK called ESSL."
>
> I use ESSL with GCC-based compilers all the time on Blue Gene.  The
> following is an excerpt from a build system file that indicates how to
> include the XL runtime libraries.
>
> export MATHLIBS="-L/soft/libraries/alcf/current/xl/LAPACK/lib/ -lapack
> -L/soft/libraries/alcf/current/xl/BLAS/lib/ -lblas
> /soft/libraries/essl/current/essl/5.1/lib64/libesslsmpbg.a"
> export XLLIBS="-L${IBM_MAIN_DIR}/xlf/bg/14.1/bglib64
> -L${IBM_MAIN_DIR}/xlsmp/bg/3.1/bglib64 -lxlf90_r -lxlsmp -lxlfmath
> -lxl -lrt -ldl"
> export LIBS="${MATHLIBS} ${XLLIBS} -Wl,--allow-multiple-definition"
>
> If one is not using ALCF, the /soft/libraries/alcf/... paths can be
> replaced with the appropriate pointers to Netlib LAPACK and BLAS,
> which are required for some codes that use LAPACK functions that are
> not provided by ESSL.  If Gromacs doesn't need those functions, the
> paths and associated libraries can be omitted.
>
> The IBM_MAIN_DIR variable should be set automatically if the XL
> compilers are configured properly.  If that variable is not defined,
> it should be set manually to the directory containing the following:
>
> $ ll $IBM_MAIN_DIR
> total 0
> drwxr-xr-x 3 root root 512 Feb 13 17:54 lib
> drwxr-xr-x 3 root root 512 Feb 13 17:54 lib64
> drwxr-xr-x 3 root root 512 Feb 13 17:54 msg
> drwxr-xr-x 3 root root 512 Feb 13 17:54 vac
> drwxr-xr-x 3 root root 512 Feb 13 17:54 vacpp
> drwxr-xr-x 3 root root 512 Feb 13 17:54 xlf
> drwxr-xr-x 3 root root 512 Mar  5 23:24 xlmass
> drwxr-xr-x 3 root root 512 Feb 13 17:44 xlsmp
>
> Best,
>
> Jeff
>
> --
> Jeff Hammond
> Argonne Leadership Computing Facility
> University of Chicago Computation Institute
> jhammond at alcf.anl.gov / (630) 252-5381
> http://www.linkedin.com/in/jeffhammond
> https://wiki.alcf.anl.gov/parts/index.php/User:Jhammond
> --
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