problems using CSVR thermostat

Ali RNAlo... at gmail.com
Tue Apr 15 21:55:24 UTC 2008


Dear All,

I am trying to use the CSVR thermostat but am getting the following
error stating that I must have a section: "NOSE" in my input file. My
understanding is that CSVR is just another thermostat so NOSE and CSVR
should be mutually exclusive. I am using a version of cp2k compiled in
the last week.

 *
 *** 17:46:09 ERRORL2 in
input_section_types:section_vals_val_get          ***
 *** processor      0  err=-300  section NOSE is required, and needed
but  ***
 *** was not
found                                                         ***
 *

 ===== Routine Calling Stack =====

            2 qs_mol_dyn_low
            1 CP2K

My input file looks like the following:
 ENSEMBLE NVT
   STEPS 20000
   TIMESTEP 0.5
   TEMPERATURE 300.0
   TEMP_TOL 50
    &THERMOSTAT
      &CSVR
        TIMECON 200.
      &END CSVR
!      &NOSE
!      &END NOSE
    &END THERMOSTAT

Thanks,

Ali


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