exercises:2014_ethz_mmm:index
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exercise [2014/03/13 14:58] – dpasserone | exercise:2014_ethz_mmm:index [2014/10/15 12:54] – oschuett | ||
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===== Lecture 1 ===== | ===== Lecture 1 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | ===== Lecture 2 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
- | - [[exercise: | + | ===== Lecture 3 ===== |
- | - [[exercise:geometry_optimization|Geometry Optimization]] | + | - [[exercise:2014_ethz_mmm: |
- | - [[exercise:nudged_elastic_band|Nudged Elastic Band]] | + | - [[exercise:2014_ethz_mmm: |
- | ===== Lecture | + | ===== Lecture |
+ | - [[exercise: | ||
+ | - [[exercise: | ||
- | - [[exercise: | + | ===== Lecture 5 ===== |
- | - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] | + | - [[exercise:2014_ethz_mmm:T_melting|Determination of melting temperature |
- | - [[exercise: | + | |
- | ===== Lecture | + | ===== Lecture |
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
- | - [[exercise: | + | ===== Lecture 7 ===== |
- | - [[exercise:surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]] | + | - [[exercise:2014_ethz_mmm: |
+ | ===== Lecture 8 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | ===== Lecture 9 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
- | ===== Lecture | + | ===== Lecture |
- | - [[exercise:MD_ala|Molecular dynamics | + | - [[exercise:2014_ethz_mmm: |
- | - [[exercise:MD_slab|Molecular dynamics | + | - [[exercise: |
+ | |||
+ | ===== Lecture 11 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise:2014_ethz_mmm: | ||
+ | |||
+ | ===== Lecture 12 ===== | ||
+ | - [[exercise: | ||
+ | |||
+ | ===== Lecture 13 ===== | ||
+ | - [[exercise: | ||
+ | - [[exercise: | ||
+ | ====== Brutus Cheat Sheet ====== | ||
+ | < | ||
+ | you@brutusX ~$ module load new cp2k/ | ||
+ | you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out | ||
+ | you@brutusX ~$ bjobs | ||
+ | JOBID USER STAT QUEUE FROM_HOST | ||
+ | 52338697 | ||
+ | you@brutusX ~$ bkill 52338697 | ||
+ | Job < | ||
+ | </ | ||
<note tip> | <note tip> |
exercises/2014_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1