[molpro-user] Molpro can not run correctly with mpp binary version

Andy May MayAJ1 at cardiff.ac.uk
Tue Apr 14 11:20:51 BST 2009


It is most likely this is a problem with the GA installation, and
specifically the communications link which is why you only see the
problem on more that one node. Please try to run the GA test job:


on two nodes, 16 processes. If this does not work then the GA library is
broken and should be fixed. One quick note, looking at your options to
build GA I don't see a mention of IB_INCLUDE or IB_LIB which may be
needed for infiniband. The GA team should be able to offer assistance on
how to build GA on your system.

Best wishes,


kevin wrote:
> Dear Molpro users,
> I installed molpro2008.01 binary on our cluster.
> The test job will be run smoothly on a node(which has 8 core per node)
> with 1, 2, 4, 8 core respectively.
> When i run the same test job on two nodes with 16 core,
> i get following error message:
> //0: ARMCI aborting 2 (0x2).
> system error message: Transport endpoint is not connected
> WaitAll: Child (8474) finished, status=0x100 (exited with code 1).
> WaitAll: No children or error in wait?
> / /
> And can anybody please tell me, if molpro2008.01 can be compiled
> on Infibande network with "LAMCI_NETWORK=OpenIB" interface?
> I noticed it can be compiled wich "LAMCI_NETWORK=MELLANOX".
> The last one, i complied molpro2008.01 using Intel-MPI.
> It was similar to the above situation,
> all the things are fine on a node,but there is problem after run job on 
> tow nodes.
> Although the every cpu(core) run 100%, there is nothing to output,
> even error message.
> The following is my configuration setting with GA and Molpro.
> //gmake TARGET=LINUX64 USE_MPI=y FC=ifort CC=icc BLAS_I8=yes 
> BLAS_LIB=-L/home_soft/soft/x86_64/lib/mkl/ 
> -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core LARGE_FILES=yes 
> TCGRSH=/usr/bin/ssh  
> MPI_LIB=/home_soft/soft/x86_64/mpi/impi/ 
> MPI_INCLUDE=/home_soft/soft/x86_64/mpi/impi/
> ./configure -batch -icc -ifort -mpp -mppbase 
> /home_soft/soft/x86_64/apps/CompChem/Molpro/molpro_tcgmsg-impi/ga-4-1-1 
> -instroot /home_soft/soft/x86_64/apps/CompChem/Molpro/molpro_tcgmsg-impi 
> -blaspath //home_soft/soft/x86_64/lib/mkl/ /
> Thanks in advance,
> Kevin
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