Hello All,
I would like to setup a replica exchange MD simulation in gromacs using GPU. Where I am using below command to run conventional MD in gpu.
gmx_mpi mdrun -v -nb gpu -pme gpu -bonded gpu -gcom 100 -deffnm tass -nsteps 500000
However, its not working when I add flags -replex and -multi for replica exchange simulations.
It wouldb be great help, if you can suggest me how to setup with this simulation.
Thanks in advance!
Anji Babu
In my case to make replica exchange work I used:
mpirun -np (number of mpi) gmx_mpi mdrun -multidir (directory names) -deffnm (name) -ntomp (number of open MP) and then the rest of the flags like -nb gpu etc
As for the multidir flag:
Suppose that you have 4 replicas,
Each of them is in a different directory repl-1, repl-2, repl-3, repl-4.
So in this case it would be: -multidir repl-*
I really hope this helps
Hi Sotiris & Uttam Pal,
Thank you for suggestions, Really helpful.
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