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--- exercises:2016_ethz_mmm:infra_red [2016/05/18 14:40] – [2. Task: Computing vibrational spectra using DFTB molecular dynamics] pshinde
+++ exercises:2016_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 16 nodes with ''bsub -n 4'', particularly the vibrational spectrum.
+You should run these calculations on 16 processors with ''bsub -n 16'', particularly the vibrational spectrum.
 Download, as usual, the **commented** files from the wiki {{exercise-10.1.tar.gz|}}.
 Please use command  **  tar xvf exercise-10.1.tar.gz  **  to extract files.
@@ Line 10: / Line 10: @@
 ===== 1. Task: Computing vibrational spectra for methanol and benzene =====
-To compute the vibrational spectra, we need to first find a minimum energy structure for the systems. Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, are minimum energy structures. The geometry **optc6h6.xyz** will be the input for the **vibc6h6.inp** and **optmet.xyz** will be the input for the **vibmet.inp**. The following important section (present in the input files) computes the vibrational spectra.
+<code>
+$ bsub -n 2 mpirun cp2k.popt -i mdmet.inp -o mdmet.out
+</code>
+To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. The files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, contain minimum energy structures. Geometry **optc6h6.xyz** will be the input for the **vibc6h6.inp** and **optmet.xyz** will be the input for the **vibmet.inp**. The following important section (present in the input files) computes the vibrational spectra.
 <code>
@@ Line 30: / Line 34: @@
 NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!!
 </note>
+<code>
+$ bsub -n 16 mpirun cp2k.popt -i vibmet.inp -o vibmet.out
+</code>
 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>