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exercise [2014/04/04 14:20] – [Brutus Cheat Sheet] oschuettexercises:2014_ethz_mmm:index [2020/08/21 10:15] (current) – external edit 127.0.0.1
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 ====== Exercises ====== ====== Exercises ======
  
-===== Lecture 1 =====+The following exercises are part of the the course [[http://www.vvz.ethz.ch/Vorlesungsverzeichnis/lerneinheitPre.do?semkez=2014S&lerneinheitId=90462 | Molecular and Materials Modelling]] held at ETH Zürich during the spring semester 2014. 
  
  
-  - [[exercise:single_point_calculation|Single Point Energy Calculation]] +===== Lecture 1 ===== 
-  - [[exercise:geometry_optimization|Geometry Optimization]] +  - [[single_point_calculation|Single Point Energy Calculation]] 
-  - [[exercise:nudged_elastic_band|Nudged Elastic Band]]+  - [[geometry_optimization|Geometry Optimization]] 
 +  - [[nudged_elastic_band|Nudged Elastic Band]]
  
 ===== Lecture 2 ===== ===== Lecture 2 =====
- +  - [[c2h2_bond_energy|Bond Strength in a molecule]] 
-  - [[exercise:c2h2_bond_energy|Bond Strength in a molecule]] +  - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] 
-  - [[exercise:alanine_dipeptide|Alanine dipeptide: Ramachandran plot]] +  - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]
-  - [[exercise:alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]+
  
 ===== Lecture 3 ===== ===== Lecture 3 =====
- +  - [[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]] +  - [[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 =====
-  - [[exercise:MD_ala|Molecular dynamics of alanine dipeptide]] +  - [[MD_ala|Molecular dynamics of alanine dipeptide]] 
-  - [[exercise:MD_slab|Molecular dynamics of Au 100 slab]]+  - [[MD_slab|Molecular dynamics of Au 100 slab]]
  
 ===== Lecture 5 ===== ===== Lecture 5 =====
-  - [[exercise:T_melting|Determination of melting temperature of copper from molecular dynamics]]+  - [[T_melting|Determination of melting temperature of copper from molecular dynamics]]
  
 ===== Lecture 6 ===== ===== Lecture 6 =====
-  - [[exercise:basis_sets|Basis Sets]] +  - [[basis_sets|Basis Sets]] 
-  - [[exercise:reaction_energy|Reaction Energy]] +  - [[reaction_energy|Reaction Energy]] 
-  - [[exercise:mo_ethene|Molecular orbitals of Ethene]]+  - [[mo_ethene|Molecular orbitals of Ethene]]
  
 ===== Lecture 7 ===== ===== Lecture 7 =====
-  - [[exercise:dye_tio|Dye anchoring to TiO$_2$]]+  - [[dye_tio|Dye anchoring to TiO$_2$]] 
 + 
 +===== Lecture 8 ===== 
 +  - [[hfx_h2ion|Hartree-Fock exchange for the dihydrogen cation]] 
 +  - [[tio2_gap|TiO$_2$ Band Gap as a function of %hfx]] 
 +  - [[benzene_dimer|Binding Energy of the Benzene Dimer]] 
 + 
 +===== Lecture 9 ===== 
 +  - [[ls_scf| Linear scaling SCF]] 
 +  - [[wannier | Maximally Localized Wannier Functions]] 
 + 
 +===== Lecture 10 ===== 
 +  - [[infra_red | Infrared spectroscopy with MD ]] 
 +  - [[simple_stm | Simple STM images ]] 
 + 
 +===== Lecture 11 ===== 
 +  - [[UV | UV absorption spectroscopy of water ]] 
 +  - [[bs | band structure and DOS of graphene ]] 
 + 
 +===== Lecture 12 ===== 
 +  - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]] 
 + 
 +===== Lecture 13 ===== 
 +  - [[nacl_md | Observer NaCl dissociation in water ]] 
 +  - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]]
  
 ====== Brutus Cheat Sheet ====== ====== Brutus Cheat Sheet ======
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 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.1396621252.txt.gz · Last modified: 2020/08/21 10:14 (external edit)