GROMACS version: 2021.3
Hello Gromacs users,
For running 16 replicas REMD on gromacs, what are the minimum system requirements and gromacs compilation requirements needed? My system currently has 6 processors.
Thank you,
Neena
HI,
here you find the GROMACS 2022 installation prerequisites:
https://manual.gromacs.org/documentation/current/install-guide/index.html#prerequisites
\Alessandra
When I attempted REMD run, I got an error - mpirun command not found. Can anyone help me verify if my system and gromacs specifications (below) are suitable for running REMD with 16 replicas?
System:
Gromacs:
Thank you so much for your time and expertise,
Neena
Replica exchange requires the use of an external MPI library and is very resource-intensive. If you have 16 replicas, you need at minimum 16 cores so that each job is assigned to one. But then, the simulations are likely to be painfully slow. Any replica exchange setup needs at least N*M cores, where N is the number of replicas and M is the number of cores you want per replica. This usually ends up being in the hundreds of cores per job.