CP2K Open Source Molecular Dynamics

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exercises:2017_uzh_cp2k-tutorial:hybrid [2017/07/12 10:01] – gtocciexercises:2017_uzh_cp2k-tutorial:hybrid [2017/07/12 12:48] – gtocci
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    ! various runtypes (energy, geo_opt, etc.) available.    ! various runtypes (energy, geo_opt, etc.) available.
    RUN_TYPE ENERGY    RUN_TYPE ENERGY
-   ! limit the runs to 5min +   ! amount of information printed to output
-   WALLTIME 1800 +
-   ! reduce the amount of IO+
    IOLEVEL  MEDIUM    IOLEVEL  MEDIUM
 &END GLOBAL &END GLOBAL
Line 381: Line 379:
  
     ! Charge and multiplicity     ! Charge and multiplicity
-    CHARGE 0 +    CHARGE 1 
-    MULTIPLICITY 1+    MULTIPLICITY 2
  
     &MGRID     &MGRID
exercises/2017_uzh_cp2k-tutorial/hybrid.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1