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• gaussian_ext - rozszerzony monitoring aplikacji gaussian.
  
  Skrypt monitorujący

  Code Block
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  #!/bin/bash echo 'qcg.monitor.scheme=gaussianext' echo "#energy#" grep "SCF Done:" _stdouterr | awk '{print $5}' echo "#force#" grep "^ Maximum Force" _stdouterr | awk '{print $3}' echo "#maxdispl#" grep "^ Maximum Displacement" _stdouterr | awk '{print $3}' echo "#rmsdispl#" grep "^ RMS Displacement" _stdouterr | awk '{print $3}'

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