[molpro-user] building 2012.1pl9 with GA and Intel MPI

[Gershom (Jan) Martin]

Followup: hacking ./configure as follows appears to generate working executables, but there must be a "cleaner" way to achieve the same:

[comartin at chemfarm Molpro]$ diff ../../molpro2012.1pl9IMPItest/Molpro/configure ../../molpro2012.1pl9IMPItest/IMPI-GA/Molpro/configure
586a587
>   -auto-ga-intel-mpi ) MPPAUTO="ga-intel-mpi" ;;
3626a3628,3631
>  elif [ "x${MPPAUTO}" = xga-intel-mpi ] ; then
>   build_ga "--with-mpi='/usr/local/intel/impi/4.1.1.036/lib64 -lmpigf -lmpi_mt -I/usr/local/intel/impi/4.1.1.036/include64'"
>   _mppbase="${base}/src/ga-${GAVERSION}"
>   _parallel=""


On Jan 7, 2014, at 11:49 AM, "Gershom (Jan) Martin" <gershom at weizmann.ac.il<mailto:gershom at weizmann.ac.il>>
 wrote:

Greetings and best wishes for 2014:

Our cluster has two working builds of 2012.1pl9

(a) MPI-2 with Intel MPI, which I configured as follows (the "module" stuff sets up relevant compilers and libraries):

./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
martin/apps/molpro2012.1pl9IMPItest

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?)

(b) GA-MPICH using

./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

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?

Many thanks in advance
Jan Martin

PS: we basically do NOT run across nodes.
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