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exercises:2015_ethz_mmm:monte_carlo_ice

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exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:18]
sclelia [Main Input-File (run this)]
exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:23] (current)
sclelia
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 ⇒ It will create a file ''​tmc_trajectory_T200.00.dip_cl'',​ which contains the dipole moment for each accepted step.  ⇒ It will create a file ''​tmc_trajectory_T200.00.dip_cl'',​ which contains the dipole moment for each accepted step. 
 <note tip> <note tip>
-You should run these calculations on 3 cores with ''​bsub -n 3''​.+You should run these calculations on 3 cores with : \\ 
 + ''​bsub ​-W 01:00 -n 3 mpirun cp2k.popt -i mc_exercise.inp -o mc_exercise.out''​
 </​note>​ </​note>​
     * Plot the histogram of the z-component of the dipole moment. \\     * Plot the histogram of the z-component of the dipole moment. \\
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 ==== Main Input-File (run this) ==== ==== Main Input-File (run this) ====
 +This file specifies the type of algorithm do adopt and the simulation parameters.
 <code - mc_exercise.inp>​ <code - mc_exercise.inp>​
 &GLOBAL &GLOBAL
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 </​code>​ </​code>​
  
-==== Auxiliary Input-File (do not run this directly) ====+==== Auxiliary Input-File (do NOT run this directly) ==== 
 +This auxiliary input specifies the system properties
 <code - H2O_ice.inp>​ <code - H2O_ice.inp>​
  
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 ==== Topology File ==== ==== Topology File ====
 +This file specifies the topology of the system (which atoms, bonds, angles in the water molecule). It allows the program to distinguish which atoms belong to which water molecule, and therefore discriminate between inter and intramolecular interactions.
 <code - topology_H2O.psf>​ <code - topology_H2O.psf>​
  PSF  PSF
exercises/2015_ethz_mmm/monte_carlo_ice.txt · Last modified: 2015/03/18 15:23 by sclelia