CP2K Open Source Molecular Dynamics

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exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 14:53] – scleliaexercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:18] – [Main Input-File (run this)] sclelia
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 Before you can run the python-script you have to load a newer python-module and set the executable-bit: Before you can run the python-script you have to load a newer python-module and set the executable-bit:
 <code> <code>
-you@brutusX ~$ module load new python/2.7.6 +you@eulerX ~$ module load python/2.7.6 
-you@brutusX ~$ chmod +x calc_dielectric_constant.py +you@eulerX ~$ chmod +x calc_dielectric_constant.py 
-you@brutusX ~$ ./calc_dielectric_constant.py 200 tmc_trajectory_T200.00.dip_cl+you@eulerX ~$ ./calc_dielectric_constant.py 200 tmc_trajectory_T200.00.dip_cl
 </code> </code>
 </note> </note>
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 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: 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@eulersX ~$ ./calc_dielectric_constant.py 200 trj_1_T200.00.dip_cl trj_1_T200.00.dip_cl ...
 </code> </code>
 <note tip> <note tip>
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 ===== Required Files ===== ===== Required Files =====
 ==== Initial Coordinates ==== ==== Initial Coordinates ====
 +This file contains the initial ice coordinates. 
 {{ice_ih_96.xyz.gz| Download here}} {{ice_ih_96.xyz.gz| Download here}}
  
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 &GLOBAL &GLOBAL
   PROJECT H2O_MC   PROJECT H2O_MC
-  PROGRAM TMC+  PROGRAM TMC         ! Tree Monte Carlo algorithm 
   RUN_TYPE TMC   RUN_TYPE TMC
-  PRINT_LEVEL LOW +  PRINT_LEVEL LOW     ! Low amount of information written in the output 
-  WALLTIME 1:00:00+  WALLTIME 1:00:00    ! The simulation will last one hour and then will stop 
 &END GLOBAL &END GLOBAL
 &MOTION &MOTION
   &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 problem+      PRINT_COORDS .FALSE. !this avoids the printing of all coordinates and file-size problems
       GROUP_CC_SIZE 0       GROUP_CC_SIZE 0
       NUM_MC_ELEM 100000       NUM_MC_ELEM 100000
-      ENERGY_FILE_NAME H2O_ice.inp+      ENERGY_FILE_NAME H2O_ice.inp ! refers to the auxiliary input for the force specification
       TEMPERATURE 200       TEMPERATURE 200
-      &MOVE_TYPE      MOL_TRANS+      &MOVE_TYPE      MOL_TRANS       ! specifies "proton moves" for better sampling
         SIZE          0.05         SIZE          0.05
         PROB          3         PROB          3
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       &END       &END
       PRESSURE 0.01       PRESSURE 0.01
-      ESIMATE_ACC_PROB .TRUE.+      ESIMATE_ACC_PROB .TRUE.        !accuracy parameters, do not change
       RESTART_OUT 0       RESTART_OUT 0
       NUM_MV_ELEM_IN_CELL 5       NUM_MV_ELEM_IN_CELL 5
exercises/2015_ethz_mmm/monte_carlo_ice.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1