RANDOM SEED: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
The random-number-generator (RNG) is used at several instances of a molecular dynamics simulation such as the initialization of atomic velocities, the Andersen thermostat ({{TAG|MDALGO}}=1 {{!}} 11), etc. The seed for the RNG can be supplied by the user by means of the {{TAG|RANDOM_SEED}}-tag. This is useful, for instance, if one needs to reproduce a previously performed calculation. | The random-number-generator (RNG) is used at several instances of a molecular dynamics simulation such as the initialization of atomic velocities, the Andersen thermostat ({{TAG|MDALGO}}=1 {{!}} 11), etc. The seed for the RNG can be supplied by the user by means of the {{TAG|RANDOM_SEED}}-tag. This is useful, for instance, if one needs to reproduce a previously performed calculation. | ||
An input for the random seed should look like the following: | |||
RANDOM_SEED = 248489752 0 0 | |||
The initial value of {{TAG|RANDOM_SEED}}, and the value after performing each MD step are written in the {{FILE|REPORT}} file. | The initial value of {{TAG|RANDOM_SEED}}, and the value after performing each MD step are written in the {{FILE|REPORT}} file. | ||
Revision as of 07:29, 7 February 2022
RANDOM_SEED = [integer array]
Default: RANDOM_SEED = based on the system clock
Description: RANDOM_SEED specifies the seed of the random-number-generator (in case VASP was compiled with -Dtbdyn).
The random-number-generator (RNG) is used at several instances of a molecular dynamics simulation such as the initialization of atomic velocities, the Andersen thermostat (MDALGO=1 | 11), etc. The seed for the RNG can be supplied by the user by means of the RANDOM_SEED-tag. This is useful, for instance, if one needs to reproduce a previously performed calculation.
An input for the random seed should look like the following:
RANDOM_SEED = 248489752 0 0
The initial value of RANDOM_SEED, and the value after performing each MD step are written in the REPORT file.