Turbomole
- brenna-faler
- glenn-johnson
Owned by brenna-faler
Turbomole 7.0.2 is currently licensed to a single research group.
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.
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. No SGE PE is needed unless more memory needs to be allocated, in which case, the smp PE could be used to request more slots.