exercises:2015_ethz_mmm:c2h2_bond_energy
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exercises:2015_ethz_mmm:c2h2_bond_energy [2015/02/27 08:53] – yakutovich | exercises:2015_ethz_mmm:c2h2_bond_energy [2015/03/13 15:25] – dpasserone | ||
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====== C2H2 and C2H4 bond energy ====== | ====== C2H2 and C2H4 bond energy ====== | ||
<note warning> | <note warning> | ||
- | Before you start it is **ABSOLUTELY NEСESSARY** to update the function library. So from you $HOME directory please run: | + | TO USE THE FUNCTION LIBRARY (VERSION UP TO DATE) IN THE INTERACTIVE SHELL: |
- | < | + | |
- | you@eulerX ~$ ./ | + | you@eulerX ~$ module load courses mmm vmd |
- | </code> | + | |
- | ** Pay attention to the output of this program. It may give you some helpful information** | + | you@eulerX ~$ mmm-init |
+ | </note> | ||
- | If you don't have the file " | ||
- | < | ||
- | you@eulerX ~$ unzip update_functionlibrary.zip | ||
- | you@eulerX ~$ chmod 755 update_functionlibrary | ||
- | </ | ||
- | Or if you are working on the remote computer you can also do the following: | ||
- | < | ||
- | you@eulerX ~$ wget http:// | ||
- | you@eulerX ~$ unzip exercises: | ||
- | you@eulerX ~$ chmod 755 update_functionlibrary | ||
- | </ | ||
- | </ | ||
- | <note important> | + | <note important> |
< | < | ||
Line 27: | Line 16: | ||
</ | </ | ||
- | **and to submit the job chain:** | + | **and to submit the job:** |
< | < | ||
- | you@eulerX ~$ bsub < c2h2.a.chain | + | you@eulerX ~$ bsub < jobname |
</ | </ | ||
</ | </ |
exercises/2015_ethz_mmm/c2h2_bond_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1