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Followup: hacking ./configure as follows appears to generate working executables, but there must be a "cleaner" way to achieve the same:
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<div>[comartin@chemfarm Molpro]$ diff ../../molpro2012.1pl9IMPItest/Molpro/configure ../../molpro2012.1pl9IMPItest/IMPI-GA/Molpro/configure</div>
<div>586a587</div>
<div>> -auto-ga-intel-mpi ) MPPAUTO="ga-intel-mpi" ;;</div>
<div>3626a3628,3631</div>
<div>> elif [ "x${MPPAUTO}" = xga-intel-mpi ] ; then</div>
<div>> build_ga "--with-mpi='/usr/local/intel/impi/4.1.1.036/lib64 -lmpigf -lmpi_mt -I/usr/local/intel/impi/4.1.1.036/include64'"</div>
<div>> _mppbase="${base}/src/ga-${GAVERSION}"</div>
<div>> _parallel=""</div>
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<div>On Jan 7, 2014, at 11:49 AM, "Gershom (Jan) Martin" <<a href="mailto:gershom@weizmann.ac.il">gershom@weizmann.ac.il</a>></div>
<div> wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">Greetings and best wishes for 2014:<br>
<br>
Our cluster has two working builds of 2012.1pl9 <br>
<br>
(a) MPI-2 with Intel MPI, which I configured as follows (the "module" stuff sets up relevant compilers and libraries):<br>
<br>
./configure -batch -ifort -icc -blaspath /usr/local/intel/Compiler/2013.5.192/composer_xe_2013.5.192/mkl/lib/intel64 -mpp -openmp -mppbase /usr/local/intel/impi/4.1.1.036/intel64/include -prefix /home/co<br>
martin/apps/molpro2012.1pl9IMPItest<br>
<br>
This seems to work OK, except that I obviously have only N-1 processes doing any actual computing. (Is having a dedicated "helper process" beneficial for very large jobs?)<br>
<br>
(b) GA-MPICH using<br>
<br>
./configure -batch -blaspath /usr/local/intel/Compiler/2013.5.192/composer_xe_2013.5.192/mkl/lib/intel64 -icc -ifort -mpp -openmp -auto-ga-mpich -prefix /home/comartin/apps/molpro2012.1pl9MPICH
<br>
<br>
For various reasons our sysadmin recommends that we use Intel MPI exclusively. How would I go about compiling a GA-IMPI version? Any suggestions on how to hack in a -auto-ga-impi stanza in configure?<br>
<br>
Many thanks in advance<br>
Jan Martin<br>
<br>
PS: we basically do NOT run across nodes.<br>
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</blockquote>
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