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exercises:2017_ethz_mmm:replica_2017

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exercises:2017_ethz_mmm:replica_2017 [2017/05/11 08:04] dpasseroneexercises:2017_ethz_mmm:replica_2017 [2017/05/11 08:05] dpasserone
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 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. 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**. +  * This means that this line has to be stored in the temperature file number **6**. 
 </note> </note>
 +
 +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 '{r2=rep+2;print $r2}'  < exchanges_nxyz.log  > rep_$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
 +done
 +</code>
  
exercises/2017_ethz_mmm/replica_2017.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1