GROMACS modification: Yes/No
Here post your question
Hi GROMACS user
I have a question regarding the new features of GROMACS 2020.
GROMACS should be built using its internal threadMPI library instead of any external MPI library , and at run time the optimizations can be fully enabled by setting the following three environment variables to any non-NULL value in your shell (as shown for bash shell here). For halo exchange communications between PP tasks:
For communications between PME and PP tasks:
To multi-GPU enable the update and constraints part of the timestep:
The combination of these will trigger all optimizations, including dependencies such as GPU acceleration.
GROMACS in the cluster we are using was compiled without thread-MPI, are there any equivalent environment variables to activate the one mentioned above?
Because I want to enable the full optimization
According to a recently published article, the performance increase from 6ns/day to 147 ns/day after activating these features on a system that has 400K atoms
Thank you very much