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Global Arrays parallelization of ridft and rdgrad

ridft and rdgrad are parallelized with MPI using the Global Arrayshttp://www.emsl.pnl.gov/docs/global/ toolkit.

Different to the MPI version, ridft and rdgrad also run in parallel for hybrid functionals, Hartree-Fock and RI-K.

Those versions are automatically used when setting PARA_ARCH=SMP but can also turned on with PARA_ARCH=GA on clusters. Due to the explicit usage of shared memory on an SMP system, user has to be allowed to use sufficient shared memory:

Note: Also in the parallel SMP version the setting for memory, namely $ricore is the value in MB per process! If several processes run on the same node the total sum of NCPU*$ricore must not be larger than the total memory on that system. Please note that this keyword is not a setting for the total amount of memory the TURBOMOLE modules need, but only for RI integrals and matrices for ridft and rdgrad. Especially for larger molecules and/or basis sets, set $ricore to a small value of a few hundred MB only.


next up previous contents index
Next: Running Parallel Jobs Up: Running Parallel Jobs Previous: Multi-thread parallelization of dscf,   Contents   Index
TURBOMOLE M