| 2:50:30 PM PDT - Wed, Jul 20th 2011 |
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Chris,
If you do not specify a network, you need to use the parallel command. Actually, for now (as this is network independent I think) you can compile without ARMCI_NETWORK set and run nwchem from the command line (without mpiexec).
Why are you choosing to set USE_64TO32 y ? This option is only necessary when your platform is 64 bit and the optimized BLASS libraries have 32 bit integers. Did you do a "make 64_TO_32" before building?
Looks like the ICE clusters have Mellanox IB cards. See the INSTALL file under the heading "BUILDING AND RUNNING NWCHEM ON INFINIBAND CLUSTERS WITH OPENIB" for environment variables being set.
Bert
Quote:Orleans704 Jul 20th 9:33 pmDoes anyone have info on building version 6 on an SGI Altix ICE (Dual quad Intel Nehalems, Infiniband interconnect, ifort with SGI or Intel MPI)?
I've tried with ARMCI_NETWORK = MPI-SPAWN, OPENIB, and none at all - always the same error.
setenv NWCHEM_TOP $WORKDIR/nwchem-6.0
setenv NWCHEM_MODULES "all"
setenv USE_MPI y
setenv LIBMPI "-lmpi"
setenv LARGE_FILES TRUE
setenv ARMCI_NETWORK MPI-SPAWN
setenv NWCHEM_TARGET LINUX64
setenv USE_64TO32 y
setenv HAS_BLAS yes
setenv BLASOPT "-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"
alias gmake "make FC=ifort FFLAGS=-O2"
> mpiexec_mpt -n 1 /usr/local/usp/nwchem/6.0/bin/nwchem qmmm_grad0.nw
MA internal error: MAi_inform_base: invalid datatype: 4337916969969
MA internal fatal error: MA_sizeof: unable to set sizes of FORTRAN datatypes
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
Any guidance is appreciated.
Thanks, Chris |