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

[Andy May]

The auto options are implemented as an all or nothing, i.e build MPI and 
GA, or you provide everything external. The case you want of external 
MPI with Molpro building the GA is not implemented.

I guess the easiest solution is to just build a system GA, perhaps the 
sysadmin can do it so it's available to all (remember that Molpro needs 
the GA build directory as well as the install).

Once that's done you just build without auto, i.e.:

./configure -batch -blaspath 
/usr/local/intel/Compiler/2013.5.192/composer_xe_2013.5.192/mkl/lib/intel64 
-icc -ifort -mpp -openmp -mppbase /path/to/ga-build-dir

(you must ensure that the Intel MPI bin directory containing mpiexec, 
mpicc etc. is in PATH before running configure, but this is probably 
already taken care of if you're using modules).

Best wishes,

Andy

On 07/01/14 09:49, Gershom (Jan) Martin 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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