[gmx-users] Jump in potential after extension
Faezeh Pousaneh
fpoosaneh at gmail.com
Sat Mar 14 20:59:37 CET 2015
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
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