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From: Matt Leininger (mlleinin_at_[hidden])
Date: 2006-02-02 16:30:15


  As discussed today here are the configure flags for MPQC that we
typically use to enable MPI+threads. Curt and I can point folks to
input decks that either require mpi thread level to be funneled or
multiple.

 You can download mpqc at www.mpqc.org.

  '--prefix=/install/dir' '--with-build-id=provide-some-buildid-label'
'--with-cc=/mpicc' '--with-cxx=mpicxx' '--with-f77=mpif77'
'--enable-debug=opt' '--with-launch=mpirun -np %NPROC% -machinefile %
NODEFILE% %MPQC% [-o %OUTPUT%] %INPUT%' '--with-default-parallel=mpi'
'--enable-always-use-mpi'\" --enable-threads

 The "--enable-debug=opt" provides more debug info if the job dies.

 "--with-launch" provides the default launch command that the mpqcrun
script can use. mpqcrun helps set up the environmental variables mpqc
requires just in case you are running the job through a batch system
(PBS, Torque, Slurm, etc.)

 "--with-default-parallel=mpi" sets the default parallelism model to
mpi.

 "--enable-always-use-mpi" configure mpqc to always use mpi.

 thanks,

  - Matt