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

Krack Matthias (PSI) matthia... at psi.ch
Wed Mar 20 15:42:01 UTC 2019


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)


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Sent: Mittwoch, 20. März 2019 14:02
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:11444] MD - Difference in STEPS and MAX_STEPS


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


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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