CP2K Open Source Molecular Dynamics

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exercises:2014_ethz_mmm:monte_carlo_ice

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exercise:monte_carlo_ice [2014/05/23 15:46] – oschuettexercise:2014_ethz_mmm:monte_carlo_ice [2014/10/15 13:36] – oschuett
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 ===== Task 2: Gather more samplings ===== ===== Task 2: Gather more samplings =====
-You can gather more samples by launching multiple independent runs in parallel. The python-script can process multiple trajectories:+You can gather more samples by launching multiple independent runs in parallel with different random number seeds. The seed is given by the ''RND_DETERMINISTIC'' keyword. The gathered trajectories can then be analyzed collectively with the python-script:
 <code> <code>
 you@brutusX ~$ ./calc_dielectric_constant.py 200 trj_1_T200.00.dip_cl trj_1_T200.00.dip_cl ... you@brutusX ~$ ./calc_dielectric_constant.py 200 trj_1_T200.00.dip_cl trj_1_T200.00.dip_cl ...
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 ===== Required Files ===== ===== Required Files =====
 ==== Initial Coordinates ==== ==== Initial Coordinates ====
-{{:exercise:ice_ih_96.xyz.gz| Download here}}+{{ice_ih_96.xyz.gz| Download here}}
  
  
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   &TMC   &TMC
       RND_DETERMINISTIC 42 !<=== Change this number to obtain different samplings       RND_DETERMINISTIC 42 !<=== Change this number to obtain different samplings
-      PRINT_COORDS .FALSE. !this avoids the 'file size exceeded' problem+      PRINT_COORDS .FALSE. !this avoids the file-size problem
       GROUP_CC_SIZE 0       GROUP_CC_SIZE 0
       NUM_MC_ELEM 100000       NUM_MC_ELEM 100000
exercises/2014_ethz_mmm/monte_carlo_ice.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1