Check point command

GROMACS version:2020
GROMACS modification: No
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Dear all,

I just want to ask is nstcheckpoint is in used in .mdp file? Since I cannot find it on the Gromacs online command anymore. I just want to double check if I do this:

; Checkpointing helps you continue after crashes
nstcheckpoint = 15000
; Output frequency for energies to log file and energy file
nstlog = 15000
nstenergy = 15000
; Output frequency and precision for xtc file
nstxtcout = 15000
xtc-precision = 1000

Is it printing state.cpt file every 15000 step?

Thank you.

nstcheckpoint is a deprecated keyword and has no effect. Checkpoint files are written as a function of time, via the -cpt option of mdrun. Nothing about them is controlled by .mdp files.

Hi Justin,

Thanks for the answer, so how often by default the check point being written? And how do you control the frequency of the check being written?



You will find both answers in the mdrun help description :)