[CP2K:4138] CP2K Restart problem
Sandeep Kumar Reddy
kuma... at gmail.com
Wed Oct 31 06:02:16 CET 2012
By default, It will restart following quantities.
(You may see irrelevant keywords being restarted. They can be ignored
* RANDOM NUMBER GENERATOR
* MD COUNTERS
* METADYNAMIC COUNTERS
* MD AVERAGES
* PARTICLE THERMOSTAT
* REAL TIME PROPAGATION
* PINT BEAD POSITIONS
* PINT BEAD VELOCITIES
* PINT NOSE THERMOSTAT
* PINT GLE THERMOSTAT
* HELIUM BEAD POSITIONS
* HELIUM PERMUTATION STATE
* HELIUM FORCES ON SOLUTE
* HELIUM RNG STATE
It's enough to set it to single line as you did.
On Wed, Oct 31, 2012 at 10:27 AM, stclair <leili... at gmail.com> wrote:
> Hi, I have a question about Ext_Restart section.
> To restart a MD job, I set like below but didn't set up RESTART_VEL,
> RESTART_POS and RESTART_THERMOSTAT. In this case, what's the default values
> of these parameters? I cannot really understand what is discribed in the
> manual (a lone key work).
> RESTART_FILE_NAME *.restart
> &END EXT_RESTART
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