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
You can download mpqc at www.mpqc.org.
'--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'
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
"--enable-always-use-mpi" configure mpqc to always use mpi.