Hi,<div><br></div><div>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 So the current install guide is a bit out of date - it's not worth going to any trouble to provide a vendor BLAS or LAPACK on any system.</div>
<div><br></div><div>Mark<br><br><div class="gmail_quote">On Sat, Mar 16, 2013 at 10:52 PM, Jeff Hammond <span dir="ltr"><<a href="mailto:jhammond@alcf.anl.gov" target="_blank">jhammond@alcf.anl.gov</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">admin/installguide/installguide.tex states "mpicc is used for<br>
compiling and linking. This can make it awkward to attempt to use<br>
IBM's optimized BLAS/LAPACK called ESSL."<br>
<br>
I use ESSL with GCC-based compilers all the time on Blue Gene. The<br>
following is an excerpt from a build system file that indicates how to<br>
include the XL runtime libraries.<br>
<br>
export MATHLIBS="-L/soft/libraries/alcf/current/xl/LAPACK/lib/ -lapack<br>
-L/soft/libraries/alcf/current/xl/BLAS/lib/ -lblas<br>
/soft/libraries/essl/current/essl/5.1/lib64/libesslsmpbg.a"<br>
export XLLIBS="-L${IBM_MAIN_DIR}/xlf/bg/14.1/bglib64<br>
-L${IBM_MAIN_DIR}/xlsmp/bg/3.1/bglib64 -lxlf90_r -lxlsmp -lxlfmath<br>
-lxl -lrt -ldl"<br>
export LIBS="${MATHLIBS} ${XLLIBS} -Wl,--allow-multiple-definition"<br>
<br>
If one is not using ALCF, the /soft/libraries/alcf/... paths can be<br>
replaced with the appropriate pointers to Netlib LAPACK and BLAS,<br>
which are required for some codes that use LAPACK functions that are<br>
not provided by ESSL. If Gromacs doesn't need those functions, the<br>
paths and associated libraries can be omitted.<br>
<br>
The IBM_MAIN_DIR variable should be set automatically if the XL<br>
compilers are configured properly. If that variable is not defined,<br>
it should be set manually to the directory containing the following:<br>
<br>
$ ll $IBM_MAIN_DIR<br>
total 0<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 lib<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 lib64<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 msg<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 vac<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 vacpp<br>
drwxr-xr-x 3 root root 512 Feb 13 17:54 xlf<br>
drwxr-xr-x 3 root root 512 Mar 5 23:24 xlmass<br>
drwxr-xr-x 3 root root 512 Feb 13 17:44 xlsmp<br>
<br>
Best,<br>
<br>
Jeff<br>
<span class="HOEnZb"><font color="#888888"><br>
--<br>
Jeff Hammond<br>
Argonne Leadership Computing Facility<br>
University of Chicago Computation Institute<br>
<a href="mailto:jhammond@alcf.anl.gov">jhammond@alcf.anl.gov</a> / <a href="tel:%28630%29%20252-5381" value="+16302525381">(630) 252-5381</a><br>
<a href="http://www.linkedin.com/in/jeffhammond" target="_blank">http://www.linkedin.com/in/jeffhammond</a><br>
<a href="https://wiki.alcf.anl.gov/parts/index.php/User:Jhammond" target="_blank">https://wiki.alcf.anl.gov/parts/index.php/User:Jhammond</a><br>
--<br>
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</font></span></blockquote></div><br></div>