ISISNeutronMuon / MDANSE

MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments
https://www.isis.stfc.ac.uk/Pages/MDANSEproject.aspx
GNU General Public License v3.0
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[BUG] DISF calculation: CPU usage cannot be controlled #447

Closed MBartkowiakSTFC closed 3 months ago

MBartkowiakSTFC commented 4 months ago

Description of the error At the moment a single-core Dynamic Incoherent Structure Factor calculation uses more approx. 250% CPU cores on my computer. While it remains to be seen if there is additional parallelism in place and how the code performance is affected, the main problem is that resources of the host computer cannot be accurately allocated. We need to know in advance how many CPU cores the job will use if we run it on a cluster, etc.

Describe the expected result 1 CPU core requested = 100% of a CPU core in the system manager

Describe the actual result 1 CPU core requested = 250% CPU cores used in the system manager

Suggested fix Find the part of the code which uses more resources, and add some way of controlling it.

Additional details Other jobs don't produce this problem.