[gmx-users] Jump in potential after extension

[Faezeh Pousaneh]

Hi,

I extend my simulation with same node on same machine, but when I check
g_energy I find a gap in potential, why is that so?. (for example if before
the extension the average value of potential were X, just as soon as
extension starts the average jumps to Y.)

my run command:

aprun  -n 1   tpbconv_mpi -s production.tpr -extend 100000 -o production.tpr
aprun    -n 224  mdrun_mpi -s production.tpr  -cpi state.cpt -c
production.gro


thank you in advance,
Best regards