CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2018_ethz_mmm:ethanol_2018

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 15:18] – dpasseroneexercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 15:37] – dpasserone
Line 116: Line 116:
 For example,  For example, 
 <code> <code>
-m_replace _MYBASIS_ '6-31G*' < h2o_template.inp > h2o_BASIS1.out+m_replace _MYBASIS_ '6-31G*' < h2o_template.inp > h2o_BASIS1.inp
 </code> </code>
 (note: **use the quote, because the star is a bash special character!!!**) (note: **use the quote, because the star is a bash special character!!!**)
 The command to launch the job is The command to launch the job is
-<note important> cp2k.ssmp -i myinput.inp > myoutput.inp </note>+<note important> cp2k.ssmp -i h2o_BASIS1.inp > h2o_BASIS1.out </note>
 In the ''*.out'' files you can look for the final energies by the following command: In the ''*.out'' files you can look for the final energies by the following command:
 <note important>> grep 'ENERGY|' myoutput.out </note>. <note important>> grep 'ENERGY|' myoutput.out </note>.
exercises/2018_ethz_mmm/ethanol_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1