[gmx-users] checkpointing in 4.0.7
Dr. Leonid Yelash
yelash at uni-mainz.de
Thu Mar 25 12:01:38 CET 2010
does anyone have a similar problem writing checkpoints
from Gromacs 4.0.7?
I have two Gromacs versions, 4.0.5 and 4.0.7, compiled for
bluegene. The 4.0.5 writes state.cpt during mdrun and at
the end of simulation too. The 4.0.7 does it at the end of the
run only, but not during the simulation. All input files
(grompp.mdp, topol.top, conf) used to start mdrun are same.
To set/change the -cpt option of mdrun didnt help.
Will appreciate for any hint !
More information about the gromacs.org_gmx-users