[molpro-user] How to build parallel Molpro 2012.1.0 with GA-5-1-1

Reuti reuti at staff.uni-marburg.de
Mon Nov 19 12:07:41 GMT 2012

Hi Martin,

Am 17.11.2012 um 21:14 schrieb Martin Diefenbach:

> in principle, a build with GA5/MPI-2 using ifort/MKL and Infiniband works for us with the following:
> BLAS_LIBS="-L${MKLROOT}/lib/intel64 -lmkl_rt -lpthread -lm"
> LIBMPI="$(mpif90 -show |sed -e 's/^ *[[:graph:]]* //')"
> #
> # ga-5-1
> #
> ./configure \
>    CC=icc F77=ifort CXX=icpc \
>    --with-blas8="${BLAS_LIBS}" \
>    --with-mpi="${LIBMPI}" \
>    --with-openib \
>    --prefix=${PREFIX}/ga
> cp config.log ${PREFIX}/ga

Aha, you found the same that it's looking for config.log :-)

> #
> # molpro-2012.1
> #
> ./configure \
>  -batch \
>  -prefix "${PREFIX}" \
>  -blaspath "${MKLROOT}/lib/intel64" \
>  -openmpi \
>  -mpp \
>  -mppbase "${PREFIX}/ga" \
>  -ifort \
>  -icc
> If ga-5 is built with "native" compilers (not with the mpif90/mpicc variants) the variables are set explicitly in ga-5's config.log, which in turn is then read into molpro's configure, also including CMPPINCLUDE for mpi.h. The -openmpi flag helps if OpenMPI is used (I guess for mvapich2 and others this is different).

Thx for the hints, and using -openmpi allowed at least the `./configure` to succeed. It was again missing the mpi.h but this could easily be fixed added a proper flag inside CONFIG to get a compilation with GA over MPI-2. I'm still looking into buliding it by avoiding the mpi-wrappers like you outlined above.

Question 1: why is a build with GA over TCGMSGMPI still looking for mpi.h? It should use the GA calls to initialize and shut down the environment and not the MPI-2 native ones. Although I could define the necessary path, I wonder whether this is intended. Molpro's website still lists the TCGMSG-MPI on most of the platfiorms.

Question 2: GA over MPI-2 is fully supported by Molpro ? In the past the link step failed due to the unconditonal usage of pbeginf(), which no longer to be the case though. So, at least something changed.

-- Reuti

> We do, however, see serious problems under certain circumstances, especially for Hybrid OpenMP/MPI builds (./configure -openmp ...), and for mvapich2 with slurm (srun is process manager, not hydra), the reason for which at least in our hands is not easy to track down.
> Best
> Martin
> On Sat, 17 Nov 2012, Reuti wrote:
>> I was able to build a serial and a parallel plain MPI-2 version of Molpro 2012.1.0 without any issue (using Open MPI). As we found GA being faster than the plain MPI-2 version in the past I tried to create this in addition. After several unsuccessful attempts I checked the "configure" script of Molpro. The first hidden information I discovered was:
>> - GA5 needs to be installed in its source directory itself, neither /usr/lib nor $HOME/local or whatever. The reason is, that Molpro's "configure" is checking "config.log", which isn't of course installed anywhere. Hence the ./configure of GA5 needs an option --prefix=$PWD
>> Having done that I wondered about the check for "TCGMSG5" in Molpro's configure. GA5 can be built as TCGMSG, TCGMSGMPI or MPI - but none of this outputs TCGMSG5.
>> a) I changed TCGMSG5 to TCGMSGMPI => the configure of Molpro succeeded with the TCGMSG-MPI build of GA, but during `make` it couldn't find "mpi.h". It shouldn't look for it I think, as it should use GA calls like pbeginf() to setup the environment.
>> b) Recompiled GA5 as plain MPI-2 version. In this case the the `configure` of Molpro detected this but output after confirming the MPILIB linking flags:
>> parallel=
>> unable to determine parallel type
>> Questions:
>> 1) How to build a parallel version of Molpro using GA5?
>> 2) Which communication types of GA5 are supported right now. In the past it was only TCGMSG and TCGMSG-MPI as the calls were using the ones of GA5 like pbeginf() IIRC. Did this change and a plain MPI-2 version of GA5 is also supported right now?
> -- 
> Dr. Martin Diefenbach
> Institut für Anorganische und Analytische Chemie
> der Johann Wolfgang Goethe-Universität Frankfurt
> Max-von-Laue-Straße 7, D-60438 Frankfurt am Main
> Campus Riedberg, N160/207, Tel: +49-69-798-29445
> E-Mail: diefenbach at chemie.uni-frankfurt.de

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