[gmx-users] FEP calculations on multiple nodes

[Vikas Dubey]

Hi everyone,

I am trying runa  FEP calculation with a system of ~250000 particles. I
have 20 windows and I am currently running my simulations on 1 node each.
Since, my system is big, I just get 2.5ns in day. So, I thought to run each
of my window on multiple nodes but for some reason, it crashes immediately
after starting with an error.


*Segmentation fault (core dumped)*

Simulations run smoothly on one node. No error there. I tried to see file
but there was nothing written there. Any help would be very much
appreciated.


Thanks,
Vikas