[gmx-users] Simulation runs indefinitely

[anu chandra]

Hello Gromcas users,

I having been simulating few membrane-protein systems for about ~300ns,
using a 20 ns window for each run. Though I used the command ' gmx_mpi
convert-tpr -s md20.tpr -f md20.cpt -e md20.edr -o md21.tpr -extend 20000 '
to generate the tpr file for the next run, interestingly, one of the system
ran for ~26000 ps and only got terminates once the run reached wall-clock
time. All other systems terminates after successfully completing 20000 ps,
as prescribed.  I just wonder why simulation of one of the system continued
indefinitely, as rest of the systems behaved as expected. All systems have
almost same composition, just differ in the ion concentration.


Many thanks in advance

Anu