[CP2K:4138] CP2K Restart problem

Sandeep Kumar Reddy kuma... at gmail.com
Wed Oct 31 06:02:16 CET 2012


Hi,
    By default, It will restart following quantities.
(You may see irrelevant keywords being restarted. They can be ignored
safely)


RESTARTED QUANTITIES:
*
 *                       CELL
   *
 *                       COORDINATES
    *
 *                       RANDOM NUMBER GENERATOR
    *
 *                       VELOCITIES
   *
 *                       MD COUNTERS
    *
 *                       METADYNAMIC COUNTERS
   *
 *                       MD AVERAGES
    *
 *                       PARTICLE THERMOSTAT
    *
 *                       CONSTRAINTS/RESTRAINTS
   *
 *                       METADYNAMICS
   *
 *                       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.

-Sandeep





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).
> &EXT_RESTART
>   RESTART_FILE_NAME  *.restart
>  &END EXT_RESTART
>
> Thanks.
>
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