Check point command

User discussions
1

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.

2

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.

3

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?

Best,

Ben

4

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