[CP2K-user] [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K

[Krack Matthias (PSI)]

Hi Torstein

Did you select the thermostat TYPE CSVR? I do not see such a line in your input file. The default TYPE is NOSE and thus your settings in the &CSVR section are possibly not considered, but the default settings of the &NOSE section, e.g. TIMECON 1000.

HTH

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Torstein Fjermestad
Gesendet: Mittwoch, 3. April 2019 18:56
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:11528] The temperature of an NVT simulation is decreasing from 673 K to approximately 350 K

Dear cp2k users,

I have done a NVT simulation with the temperature set to 673 K
The idea was to keep the temperature around this value by the use of the CSVR thermostat.
However, the temperature quickly decreases to around 350 K as shown in the attached figure.

The MD section of the input file is as follows:


  &MD
    ENSEMBLE NVT
    TEMPERATURE [K] 673
    TIMESTEP [fs] 0.30
    &THERMOSTAT
      &CSVR
        TIMECON [fs] 10
      &END CSVR
    &END THERMOSTAT
    STEPS 100000
    &PRINT
      &PROGRAM_RUN_INFO
        &EACH
          MD 20
        &END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MD

Why is the temperature decreasing?
Shouldn't the thermostat be able to bring the temperature up again to the initial value?
Is there something I do incorrectly in the set-up of this simulation?

Thanks a lot for your help.

Regards,
Torstein



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