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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