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exercises:2018_uzh_cmest:first_simulation_run

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exercises:2018_uzh_cmest:first_simulation_run [2018/09/17 12:52]
127.0.0.1 external edit
exercises:2018_uzh_cmest:first_simulation_run [2018/09/19 15:12] (current)
tmueller
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 <​code>​ <​code>​
-$ cp2k.sopt -i energy.inp -o energy.out+$ cp2k.popt -i energy.inp -o energy.out
 </​code>​ </​code>​
  
-<note tip>​Alternatively you can run it using <​code>​$ cp2k.sopt -i energy.inp | tee energy.out</​code>​ which will write the output simultaneously to a file ''​energy.out''​ and show it in the terminal.</​note>​+<note tip>​Alternatively you can run it using <​code>​$ cp2k.popt -i energy.inp | tee energy.out</​code>​ which will write the output simultaneously to a file ''​energy.out''​ and show it in the terminal.</​note>​
  
 === 3. Step === === 3. Step ===
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 <​code>​ <​code>​
-$ cp2k.sopt -i energy_dist2A.inp -o energy_dist2A.out+$ cp2k.popt -i energy_dist2A.inp -o energy_dist2A.out
 </​code>​ </​code>​
  
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 for d in $(seq 2 0.1 4); do for d in $(seq 2 0.1 4); do
   sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp   sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp
-  cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out+  cp2k.popt -i energy_${d}A.inp -o energy_${d}A.out
   awk '/​Total FORCE_EVAL/ { print $9; }' energy_${d}A.out   awk '/​Total FORCE_EVAL/ { print $9; }' energy_${d}A.out
 done done
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   * ''​sed -e "s|4 0 0|$d 0 0|" energy.inp''​ looks for ''​4 0 0''​ in the file ''​energy.inp''​ (the original file from above) and replaces ''​4 0 0''​ by ''​$d 0 0''​ (that is: ''​2.0'',​ ''​2.1'',​ ''​2.2'',​ ...)   * ''​sed -e "s|4 0 0|$d 0 0|" energy.inp''​ looks for ''​4 0 0''​ in the file ''​energy.inp''​ (the original file from above) and replaces ''​4 0 0''​ by ''​$d 0 0''​ (that is: ''​2.0'',​ ''​2.1'',​ ''​2.2'',​ ...)
   * ... and using ''>​ energy_${d}A.out''​ we redirect the output of the ''​sed''​ command to new files ''​energy_2.0A.out'',​ ''​energy_2.1A.out'',​ etc.   * ... and using ''>​ energy_${d}A.out''​ we redirect the output of the ''​sed''​ command to new files ''​energy_2.0A.out'',​ ''​energy_2.1A.out'',​ etc.
-  * Then we run ''​cp2k.sopt''​ as shown before on those new input files and write the output to new output files as well+  * Then we run ''​cp2k.popt''​ as shown before on those new input files and write the output to new output files as well
   * Using ''​awk''​ we extract the energy from the output file   * Using ''​awk''​ we extract the energy from the output file
exercises/2018_uzh_cmest/first_simulation_run.txt ยท Last modified: 2018/09/19 15:12 by tmueller