ericsmoll at gmail.com
Tue Jul 31 04:14:00 CEST 2018
Hello GROMACS users,
I had a simulation terminate unexpectedly very close to completion and I
would like to resume the simulation from a checkpoint file.
my mdrun flags are -cpi, -s, -o, -x, -c, -e, -g, and -cpo.
All of the associated files are present (except the -c file since there was
a crash). Looking at the last saved checkpoint in the log file and running
"gmx check -f state.cpt" on the cpo file "state.cpt" confirms that the
proper time has been saved. An important point is that the files names I
provided are not used because gromacs has added the infix ".part0001"
The GROMACS 2016 page on "Managing Long Simulations" claims I can restart
with the command "gmx mdrun -cpi state.cpt." However, this starts the
simulation at step 0 and does not append to the current file (instead
adding to a file without the ".part0001" infix). It is unclear if this
will only execute the remaining number of steps or not.
How can I get mdrun to launch this restart correctly?
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