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exercises:2015_cecam_tutorial:geometry_and_cell_optimization

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exercises:2015_cecam_tutorial:geometry_and_cell_optimization [2015/08/31 21:38]
mwatkins [Geometry optimization of NaCl clusters]
exercises:2015_cecam_tutorial:geometry_and_cell_optimization [2015/08/31 21:41] (current)
mwatkins [Geometry optimization of NaCl clusters]
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 </​code>​ </​code>​
  
-The script runs very quickly when the LBFGS optimizer is used. But see what happens if we switch to the BFGS optimizer instead (change the OPTIMIZER variable in the cp2k input file). Look at the timings that cp2k prints at the end of a run and see if you can see the culprit. Also look for warnings in your outputs.+The script runs very quickly when the LBFGS optimizer is used. But see what happens if we switch to the BFGS optimizer instead (change the OPTIMIZER variable in the cp2k input file - you might want to reduce the size of the supercells in the driver script - NREP varying from 1 to 6 perhaps). Look at the timings that cp2k prints at the end of a run and see if you can see the culprit. Also look for warnings in your outputs ​(this is a good habit to get into).
  
-How does the conjugate gradients optimizer compare to LBFGS in efficiency?+How does the conjugate gradients optimizer compare to LBFGS in efficiency ​for this system?
 ====== Cell optimization of NaCl ====== ====== Cell optimization of NaCl ======
  
exercises/2015_cecam_tutorial/geometry_and_cell_optimization.txt ยท Last modified: 2015/08/31 21:41 by mwatkins