GROMACS version: 2020
GROMACS modification: No
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As I am not a computer scientist, and frankly I have a minimal understanding on how load balancing works. After my simulation, I noticed a lot of imbalance during the simulation and have no idea how to improve… hence can someone explain to me how to improve the speed of my simulation and what is going on with the report? Thanks. Here is the report:
Dynamic load balancing report:
DLB was off during the run due to low measured imbalance.
Average load imbalance: 22.6%.
The balanceable part of the MD step is 72%, load imbalance is computed from this.
Part of the total run time spent waiting due to load imbalance: 16.3%.
Average PME mesh/force load: 1.061
Part of the total run time spent waiting due to PP/PME imbalance: 3.4 %
NOTE: 16.3 % of the available CPU time was lost due to load imbalance
in the domain decomposition.
You might want to use dynamic load balancing (option -dlb.)
You can also consider manually changing the decomposition (option -dd);
e.g. by using fewer domains along the box dimension in which there is
considerable inhomogeneity in the simulated system.
Core t (s) Wall t (s) (%) Time: 5311020.742 132775.525 4000.0 1d12h52:55 (ns/day) (hour/ns)
Performance: 26.029 0.922
This is a simulation for ~100,000 atoms.