[gmx-users] how to perform analysis in faster with multicore/processor

[Christian Blau]

Hello Nikhil,


Currently there is no "in-built" way to do this. (we thought of this before and there is some basic infrastructure for 
this in the trajectory analysis framework, but in short - no)

However, if you have many trajectories you can run analysis of all trajectories in parallel to speed up the time to 
obtaining a result. One possible way to automate this parallelisation would be to set up a makefile for your analysis 
and then run with -j (numberOfProcessors), see for a rough outline on how this would work 
https://stackoverflow.com/questions/19822435/multiple-targets-from-one-recipe-and-parallel-execution/ 
<https://stackoverflow.com/questions/19822435/multiple-targets-from-one-recipe-and-parallel-execution/19822767#19822767>


Best,

Christian


On 10/29/19 11:35 AM, Nikhil Maroli wrote:
> Is there any way to speed up the gromacs analysis or any way to use
> multiprocessor for gromacs trajectory analysis.? I have to analyze
> trajectories of 10 ps intervals upto 1 microsecond. (I do not want to
> reduce time interval for many reason)