[CP2K-user] [CP2K:11444] MD - Difference in STEPS and MAX_STEPS

[Krack Matthias (PSI)]

Hi

That depends on your initial MD step number “step_start_val” which can be different from 0 in the case of a restart or if you set the keyword STEP_START_VAL to something larger than 0 explicitly:
MAX_STEPS 2000 -> your MD run will stop after MD step 2000
STEPS 2000 -> your MD run will stop after MD step (step_start_val + 2000)

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of mdsimula... at gmail.com
Sent: Mittwoch, 20. März 2019 14:02
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Subject: [CP2K:11444] MD - Difference in STEPS and MAX_STEPS

Hello,

In an MD run, what is the difference between STEPS and MAX_STEPS?

https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/MOTION/MD.html

For instance, if I want to run 2000 time steps, do I set STEPS or MAX_STEPS?

Thanks for the help!

- Stacey
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