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--- exercise:infra_red [2014/05/09 04:28] – created dpasserone
+++ exercises:2014_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 4: / Line 4: @@
 <note tip>
-You should run these calculations on 4 nodes with ''bsub -n 4''.
+You should run these calculations on 16 nodes with ''bsub -n 16'', particularly the vibrational spectrum.
-Copy, as usual, the files from the directory **/cluster/home03/matl/danielep/LECTURE10/EXERCISE_10.1** (and later here on the media manager).
+Download, as usual, the **commented** files from the wiki {{exercise_10.1.tar.gz|}}.
 </note>
@@ Line 23: / Line 23: @@
 </code>
+<note warning>The ** .mol ** file for c6h6 is already there, since the job is quite long. However, if you plan to run it (maybe after the methanol case) remember to add the option to ask for more wallclock time ** -W HH:MM ** to bsub.
+</note>
+<note warning>
+NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!!
+</note>
 For the intensities, the derivative of the dipole along the normal modes is necessary (see lecture). So the moments are computed in the standard non periodic fashion:
 <code>
@@ Line 47: / Line 53: @@
 </note>
 ===== Additional Files =====
-Download the following files into your project directory:
+Download the following file into your project directory:
-  * {{:exercise:dftb_params.tgz|}}
+  * {{dftb_params.tgz|}}
-  * {{:exercise:2d_polymer.coord.gz|}}
-You can unpack them with the following commands:
+You can unpack it with the following command:
 <code>
 $ tar -xvzf dftb_params.tgz
-$ gunzip 2d_polymer.coord.gz
 </code>
@@ Line 66: / Line 70: @@
 <note important>  - Check the result. Is it satisfactory with respect to the DFT static calculation and literature? Why?
-  - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.</note>
+  - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.
+</note>