[gmx-users] Load Imbalance

[Christian Blau]

Hello Shradheya,


If you want to enforce dynamic load balancing you can use gmx mdrun -dlb yes instead of the default "auto".

However, as I read from the output, your system was not balanced because it was not needed and the overhead of 
re-distributing atoms might outperform the gain from it.


Best,

Christian


On 11/7/19 12:14 PM, Shradheya R.R. Gupta wrote:
> Respected Researchers,
> How to balance the MD simulations? Below is the report.
>
>
>
>
>
> *Dynamic load balancing report: DLB was off during the run due to low
> measured imbalance. Average load imbalance: 1.4%. The balanceable part of
> the MD step is 70%, load imbalance is computed from this. Part of the total
> run time spent waiting due to load imbalance: 1.0%.*
>
> Thank you
> Shradheya Gupta
> DBT-BIF University of Rajasthan