exercises:2017_ethz_mmm:replica_2017
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exercises:2017_ethz_mmm:replica_2017 [2017/05/11 07:37] – dpasserone | exercises:2017_ethz_mmm:replica_2017 [2017/05/11 08:05] – dpasserone | ||
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- For all the '' | - For all the '' | ||
- Compute the **q4** order parameter for all structure files and create '' | - Compute the **q4** order parameter for all structure files and create '' | ||
- | - now paste the '' | + | - now paste the '' |
</ | </ | ||
Line 175: | Line 175: | ||
===== Reordering the replica: one temperature, | ===== Reordering the replica: one temperature, | ||
- | At this point, we have a set of '' | + | 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 stored in the temperature file number **6**. | ||
+ | </ | ||
+ | |||
+ | At the end of the procedure performed by the small script section: | ||
+ | <code bash> | ||
+ | NP=16 | ||
+ | NP1=$[NP-1] | ||
+ | rm torder* | ||
+ | for repl in `seq 0 $NP1` | ||
+ | do | ||
+ | echo $repl | ||
+ | awk -v rep=$repl ' | ||
+ | i=0 | ||
+ | for a in `cat rep_$repl` | ||
+ | do | ||
+ | i=$[i+1] | ||
+ | head -$i t_epot_q4_etot.$repl.out | tail -1 >> torder.$a | ||
+ | | ||
+ | done | ||
+ | </ | ||
exercises/2017_ethz_mmm/replica_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1