Hi,
I'm trying to run a model-free calculation in relax 2.2.3 on a cluster, set
up with mpi4py and Open MPI as described in the documentation. I ran the job
with 64 cores, and this was successfully picked up by the software:
Processor fabric: MPI 2.1 running via mpi4py with 63 space processors & 1
master. Using Open MPI 1.4.1.
However, when the job finished an analysis of the CPU time used showed that
only 11 or 12 cores were actually being used for computations, which I
presume correlates with the number of cores per node. Indeed, when I ran
another test using 12 cores over nodes containing 4 cores, only 3 cores were
active during the calculation.
Is there an error in my set up, or is this some kind of bug?
Best wishes,
Chris Waudby
c.waudby@xxxxxxxxx
relax on cluster