exercises:2017_ethz_mmm:replica_2017
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exercises:2017_ethz_mmm:replica_2017 [2017/05/10 15:11] – dpasserone | exercises:2017_ethz_mmm:replica_2017 [2017/05/11 08:03] – dpasserone | ||
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**Example**. Processor 0 starts with temperature T0=2 K, processor 1 with temperature T1=2.44 K. | **Example**. Processor 0 starts with temperature T0=2 K, processor 1 with temperature T1=2.44 K. | ||
After 1000 steps, an exchange step is attempted and accepted with some probability (see theory slides, and also the paper | After 1000 steps, an exchange step is attempted and accepted with some probability (see theory slides, and also the paper | ||
- | doi::10.1063/ | + | [[doi>10.1063/ |
- | </ | + | But you can see it also as the **configurations** of T0=2 K and the one of T1=2.44 K are changing, thus improving the sampling at both temperature. |
+ | </ | ||
+ | |||
+ | The script '' | ||
+ | |||
+ | <note tip> | ||
+ | - prunes the '' | ||
+ | - For all the '' | ||
+ | - Compute the **q4** order parameter for all structure files and create '' | ||
+ | - now paste the '' | ||
+ | </ | ||
+ | |||
+ | |||
+ | ===== Reordering the replica: one temperature, | ||
+ | |||
+ | At this point, we have a set of '' | ||
+ | |||
+ | <note tip> | ||
+ | - Consider each file t_epot_q4_etot.*.out (processor by processor). Say you consider the number 5 (6th replica): '' | ||
+ | - At the step 50000, the file shows the following line: | ||
+ | '' | ||
+ | |||
+ | indicating a temperature of 6.7133746. | ||
+ | - The file '' | ||
+ | '' | ||
+ | |||
+ | indicating that at the 6th replica (column **7**), we have the temperature **6**, which is (see input file) T=6.63 K. Meaning that at step 50000, the thermostat is keeping replica 5 around the temperature T=6.63 K. | ||
+ | - This means that this line has to be put in the temperature file number **6**. | ||
+ | </ | ||
exercises/2017_ethz_mmm/replica_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1