[gmx-users] A jump in potential just after extension

[Faezeh Pousaneh]

Hi,

I am almost new in Gromacs, I searched about my problem but did not
find anything. Can someone please help me?

I extend my simulation with same node on same machine, but when I check
g_energy I find a sharp jump 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