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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 15:12] – [Initial Coordinates] 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}}
  
exercises/2015_ethz_mmm/monte_carlo_ice.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1