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exercise [2014/05/15 16:32] – [Lecture 10] pshindeexercise:2014_ethz_mmm:index [2014/10/15 12:53] – exercise renamed to exercise:2014_ethz_mmm:index oschuett
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 ===== Lecture 1 ===== ===== Lecture 1 =====
- 
- 
   - [[exercise:single_point_calculation|Single Point Energy Calculation]]   - [[exercise:single_point_calculation|Single Point Energy Calculation]]
   - [[exercise:geometry_optimization|Geometry Optimization]]   - [[exercise:geometry_optimization|Geometry Optimization]]
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 ===== Lecture 2 ===== ===== Lecture 2 =====
- 
   - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]]   - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]]
   - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]   - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]
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 ===== Lecture 3 ===== ===== Lecture 3 =====
- 
   - [[exercise:surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]]   - [[exercise:surface_Cu|surface energy of Cu(111), Cu(110), Cu(100) and Wulff plot]]
   - [[exercise:surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]]   - [[exercise:surface_Au|surface energy of Au(110): perfect and reconstructed and other faces]]
- 
- 
  
 ===== Lecture 4 ===== ===== Lecture 4 =====
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   - [[exercise:infra_red | Infrared spectroscopy with MD ]]   - [[exercise:infra_red | Infrared spectroscopy with MD ]]
   - [[exercise:simple_stm | Simple STM images ]]   - [[exercise:simple_stm | Simple STM images ]]
 +
 ===== Lecture 11 ===== ===== Lecture 11 =====
-  - [[exercise:band structure | Infrared spectroscopy with MD ]]+  - [[exercise:UV | UV absorption spectroscopy of water ]] 
 +  - [[exercise:bs | band structure and DOS of graphene ]] 
 + 
 +===== Lecture 12 ===== 
 +  - [[exercise:monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]] 
 + 
 +===== Lecture 13 ===== 
 +  - [[exercise:nacl_md | Observer NaCl dissociation in water ]] 
 +  - [[exercise:nacl_free_energy | Free Energy Profile of NaCl Dissociation ]] 
 ====== Brutus Cheat Sheet ====== ====== Brutus Cheat Sheet ======
 <code> <code>
 you@brutusX ~$ module load new cp2k/trunk.13711 you@brutusX ~$ module load new cp2k/trunk.13711
 you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
-you@brutusX ~$ bjob+you@brutusX ~$ bjobs
 JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
 52338697   you     RUN   pub.1h     brutus1     a9042       *-o O2.out Mar 27 16:00 52338697   you     RUN   pub.1h     brutus1     a9042       *-o O2.out Mar 27 16:00
exercises/2014_ethz_mmm/index.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1