[CP2K-user] [CP2K:14047] Temperature output of Langevin molecular dynamics

[Krack Matthias (PSI)]

Hi Nam

From the provided information, I can only guess. Possibly, the two thermal regions are encompassing already the whole system, i.e. all 187 atoms, and thus no atom is left for the “default” region which would explain the zero temperature.

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Nam Tran
Sent: Mittwoch, 14. Oktober 2020 14:30
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:14047] Temperature output of Langevin molecular dynamics

Hi,
I am trying to do Langevin MD simulation with two different ensemble (NVT/NVE). However, the output shows three columns of temperature. Can someone explain to me the meaning of those columns?

# Temperature per Region
#   Step Nr.  Time[fs]             Temp.[K] ....
      5001            5001.000            0.000000          214.103289          180.910808
      5002            5002.000            0.000000          212.361238          188.302424
      .................

Here is my MD input section:

 &MD
    ENSEMBLE LANGEVIN
    TIMESTEP [fs] 1
    STEPS 2000
    TEMPERATURE [K] 300
    TEMP_KIND

    &LANGEVIN
      GAMMA 0.001
      NOISY_GAMMA 0
    &END LANGEVIN

    &THERMAL_REGION
      DO_LANGEVIN_DEFAULT F
      &DEFINE_REGION
        TEMPERATURE 300
        DO_LANGEVIN T
        LIST 1..146
        NOISY_GAMMA_REGION 1.0E-4
      &END DEFINE_REGION

      &DEFINE_REGION
        DO_LANGEVIN F
        LIST 147..187
      &END DEFINE_REGION

      &PRINT
        &TEMPERATURE
        &END
        &LANGEVIN_REGIONS
        &END LANGEVIN_REGIONS
      &END PRINT
    &END THERMAL_REGION
  &END MD

Best Regards
Nam
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