Numpy Parallel Behavior
The widely available Numpy package is the best way to handle numerical computation in Python. The
numpy package provided by our
anaconda modules is optimized using Intel's MKL library. It will automatically parallelize many operations to make use of all the cores available on a machine.
In many contexts that would be the ideal behavior. On the cluster however that very likely is not in fact the preferred behavior because often more than one user is present on the system and/or more than one job on a node. Having multiple processes contend for those resources will actually result in lesser performance.
OMP_NUM_THREADS environment variable(s) allows you to control this behavior. Our anaconda modules automatically set these variables to 1 if and only if you do not currently have that variable defined.
When submitting batch jobs it is always a good idea to be explicit rather than implicit. If you are submitting a job that you want to make use of the full resources available on the node, set one or both of these variables to the number of cores you want to allow numpy to make use of.
#!/bin/bash module load anaconda export MKL_NUM_THREADS=128 ...
If you are submitting multiple jobs that you intend to be scheduled together on the same node, it is probably best to restrict numpy to a single core.
#!/bin/bash module load anaconda export MKL_NUM_THREADS=1