Differences

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--- exercises:2015_ethz_mmm:index [2015/02/06 18:05] – oschuett
+++ exercises:2015_ethz_mmm:index [2015/05/29 07:19] – [Lecture 12 (tentative)] dpasserone
@@ Line 9: / Line 9: @@
   - [[nudged_elastic_band|Nudged Elastic Band]]
-===== Lecture 2 (tentative) =====
+===== Lecture 2 =====
   - [[c2h2_bond_energy|Bond Strength in a molecule]]
   - [[alanine_dipeptide|Alanine dipeptide: Ramachandran plot]]
   - [[alanine_modify|Alanine dipeptide: Modifying the parameters of the force field]]
-===== Lecture 3 (tentative) =====
+===== Lecture 3 =====
   - [[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]]
-===== Lecture 4 (tentative) =====
+===== Lecture 4 =====
   - [[MD_ala|Molecular dynamics of alanine dipeptide]]
   - [[MD_slab|Molecular dynamics of Au 100 slab]]
-===== Lecture 5 (tentative) =====
+===== Lecture 5 =====
   - [[T_melting|Determination of melting temperature of copper from molecular dynamics]]
-===== Lecture 6 (tentative) =====
+===== Lecture 6 =====
+  - [[exercises:2015_ethz_mmm:monte_carlo_ice|Properties of Ice from Monte Carlo Simulations]]
+  - [[nacl_md | Observer NaCl dissociation in water ]]
+  - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]]
+===== Lecture 7 =====
   - [[basis_sets|Basis Sets]]
   - [[reaction_energy|Reaction Energy]]
   - [[mo_ethene|Molecular orbitals of Ethene]]
-===== Lecture 7 (tentative) =====
+===== Lecture 8 =====
   - [[dye_tio|Dye anchoring to TiO$_2$]]
-===== Lecture 8 (tentative) =====
+===== Lecture 9 =====
   - [[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 (tentative) =====
+===== Lecture 10 =====
-  - [[ls_scf| Linear scaling SCF]]
-  - [[wannier | Maximally Localized Wannier Functions]]
-===== Lecture 10 (tentative) =====
   - [[infra_red | Infrared spectroscopy with MD ]]
   - [[simple_stm | Simple STM images ]]
-===== Lecture 11 (tentative) =====
+===== Lecture 11 =====
+  - [[ls_scf| Linear scaling SCF]]
+  - [[wannier | Maximally Localized Wannier Functions]]
+===== Additional bonus exercises =====
   - [[UV | UV absorption spectroscopy of water ]]
   - [[bs | band structure and DOS of graphene ]]
-===== Lecture 12 (tentative) =====
+====== Euler Cheat Sheet ======
-  - [[monte_carlo_ice | Properties of Ice from Monte Carlo Simulations ]]
+For more information have a look at the [[http://www.clusterwiki.ethz.ch/brutus/Getting_started_with_Euler | cluster-wiki]].
-===== Lecture 13 (tentative) =====
-  - [[nacl_md | Observer NaCl dissociation in water ]]
-  - [[nacl_free_energy | Free Energy Profile of NaCl Dissociation ]]
-====== Brutus Cheat Sheet ======
 <code>
-you@brutusX ~$ module load new cp2k/trunk.13711
+you@eulerX ~$ module load new cp2k vmd
-you@brutusX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
+you@eulerX ~$ bsub -n 1 mpirun cp2k.popt -i energy.inp -o energy.out
-you@brutusX ~$ bjobs
+you@eulerX ~$ bjobs
 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
+2955028    you     PEND  beta.4h    euler02                 *nergy.out Feb 12 14:21
-you@brutusX ~$ bkill 52338697
+you@eulerX ~$ bkill 2955028
-Job <52338697> is being terminated
+Job <2955028> is being terminated
 </code>
-<note tip>Connecting to Brutus from a Windows machine: install
+<note tip>Connecting to Euler from a Windows machine: install
   * putty [[http://the.earth.li/~sgtatham/putty/latest/x86/putty.exe]]
   * xming [[http://sourceforge.net/projects/xming/files/latest/download]]
   * winscp [[http://winscp.net/download/winscp551setup.exe]]
 </note>