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To use Turbomole, the user must decide what type of parallelism, if any, they wish to run: Serial, Parallel (internode-MPI), or Parallel (Shared Memory). There are specific environment modules and parallel environments depending on the type of job desired:
- For MPI jobs (jobs that can communicate across more than one node), load the turbomole/7.0.2_mpi environment module.
- The type of node on which you wish to run determines the parallel environment to select.
- To run on a standard- or mid-memory node, specify the turbomole_mpi16 PE.
To run on a high-memory node, specify the turbomole_mpi24 PE.
Note The above parallel environments request entire nodes so the slots must be a multiple of the number expressed in the PE.
turbomole_mpi16 must request a multiple of 16 slots
turbomole_mpi24 must request a multiple of 24 slots (these are the high memory nodes)
- The type of node on which you wish to run determines the parallel environment to select.
- For shared memory jobs, load the turbomole/7.0.2_smp environment module.
- The regular smp PE can be used for Turbomole shared memory jobs.
- For serial jobs, load the turbomole/7.0.2 environment module. Running a serial job may request the smp or orte PEsNo SGE PE is needed unless more memory needs to be allocated, in which case, the smp PE could be used to request more slots.