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
