exercises:2015_ethz_mmm:monte_carlo_ice
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exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 14:53] – sclelia | exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:23] – sclelia | ||
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⇒ It will create a file '' | ⇒ It will create a file '' | ||
<note tip> | <note tip> | ||
- | You should run these calculations on 3 cores with '' | + | You should run these calculations on 3 cores with : \\ |
+ | '' | ||
</ | </ | ||
* Plot the histogram of the z-component of the dipole moment. \\ | * Plot the histogram of the z-component of the dipole moment. \\ | ||
Line 88: | Line 89: | ||
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: | ||
< | < | ||
- | you@brutusX | + | you@eulerX |
- | you@brutusX | + | you@eulerX |
- | you@brutusX | + | you@eulerX |
</ | </ | ||
</ | </ | ||
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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 '' | You can gather more samples by launching multiple independent runs in parallel with different random number seeds. The seed is given by the '' | ||
< | < | ||
- | you@brutusX | + | you@eulersX |
</ | </ | ||
<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}} | ||
==== 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 | ||
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: |
&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 | + | PRINT_COORDS .FALSE. !this avoids the printing of all coordinates and file-size |
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 |
TEMPERATURE 200 | TEMPERATURE 200 | ||
- | & | + | & |
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. |
RESTART_OUT 0 | RESTART_OUT 0 | ||
NUM_MV_ELEM_IN_CELL 5 | NUM_MV_ELEM_IN_CELL 5 | ||
Line 166: | Line 169: | ||
</ | </ | ||
- | ==== 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> | ||
Line 251: | Line 255: | ||
==== 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: 2020/08/21 10:15 by 127.0.0.1