[molpro-user] Can I compile molpro2009.1 parallel version without GA?

[Manhui Wang]

Hi He Ping,
   Yes, you can build parallel Molpro wthout GA for 2009.1. Please see
the manual A..3.3 Configuration

For the case of using the MPI-2 library, one example can be

./configure -mpp -mppbase /usr/local/mpich2-install/include

and the -mppbase directory should contain file mpi.h. Please ensure the
built-in or freshly built MPI-2 library fully supports MPI-2 standard
and works properly.


Actually we have tested molpro2009.1 on almost the same system as what
you mentioned (EMT64, Red Hat Enterprise Linux Server release 5.3
(Tikanga), Intel MPI, ifort, icc, Infiniband). For both GA and MPI-2
buildings, all work fine. The configurations are shown as follows(beware
of lines wrapping):
(1) For Molpro2009.1 built with MPI-2
./configure -batch -ifort -icc -blaspath
/software/intel/mkl/10.0.1.014/lib/em64t -mppbase $MPI_HOME/include64
-var LIBS="-L/usr/lib64 -libverbs -lm"

(2) For Molpro built with GA 4-2:
 Build GA4-2:
       make TARGET=LINUX64 USE_MPI=y CC=icc FC=ifort COPT='-O3' FOPT='-O3' \
       MPI_INCLUDE=$MPI_HOME/include64 MPI_LIB=$MPI_HOME/lib64 \
       ARMCI_NETWORK=OPENIB MA_USE_ARMCI_MEM=y
IB_INCLUDE=/usr/include/infiniband IB_LIB=/usr/lib64

       mpirun ./global/testing/test.x
Build Molpro
./configure -batch -ifort -icc -blaspath
/software/intel/mkl/10.0.1.014/lib/em64t -mppbase /GA4-2path -var
LIBS="-L/usr/lib64 -libverbs -lm"

(LIBS="-L/usr/lib64 -libverbs -lm" will make molpro link with Infiniband
library)

(some note about MOLPRO built with MPI-2 library can also been in manual
2.2.1 Specifying parallel execution)
Note: for MOLPRO built with MPI-2 library, when n processes are
specified, n-1 processes are used to compute and one process is used to
act as shared counter server (in the case of n=1, one process is used to
compute and no shared counter server is needed). Even so, it is quite
competitive in performance when it is run with a large number of processes.
If you have built both versions, you can also compare the performance
yourself.


Best wishes,
Manhui

He Ping wrote:
> Hello,
> 
> I want to run molpro2009.1 parallel version on infiniband network. I met
> some problems when using GA, from the manual, section 3.2, there is one
> line to say,
> 
> If the program is to be built for parallel execution then the Global
> Arrays toolkit *or* the
> MPI-2 library is needed.
> 
> Does that mean I can build molpro parallel version without GA? If so,
> who can tell me some more about how to configure?
> My system is EM64T, Red Hat Enterprise Linux Server release 5.1
> (Tikanga), intel mpi, intel ifort and icc.
> 
> Thanks a lot.
> 
> -- 
> 
> He Ping
> 
> 
> ------------------------------------------------------------------------
> 
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> Molpro-user at molpro.net
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-- 
-----------
Manhui  Wang
School of Chemistry, Cardiff University,
Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 (0)29208 76637