[gmx-users] Gromacs does not fully utilize CPU

Irem Altan irem.altan at duke.edu
Tue Aug 16 14:44:34 CEST 2016


I have a system with an nVidia Tesla K20 and 12 cores with hyper-threading. It normally runs with %2400 CPU. However, when there is another process working, taking up 50% CPU, Gromacs ends up using 1500% CPU instead. This results in only 67% of the total CPU being utilized. Is this expected behavior? If so, what is the best way to optimize the system?


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