exercises:2016_ethz_mmm:infra_red
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exercises:2016_ethz_mmm:infra_red [2016/05/20 08:34] – [Infrared spectroscopy with molecular dynamics] pshinde | exercises:2016_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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<note tip> | <note tip> | ||
- | You should run these calculations on 8 nodes with '' | + | You should run these calculations on 16 processors |
Download, as usual, the **commented** files from the wiki {{exercise-10.1.tar.gz|}}. | Download, as usual, the **commented** files from the wiki {{exercise-10.1.tar.gz|}}. | ||
Please use command | Please use command | ||
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===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ||
- | To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. | + | < |
+ | $ bsub -n 2 mpirun cp2k.popt -i mdmet.inp -o mdmet.out | ||
+ | </ | ||
+ | |||
+ | To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. | ||
< | < | ||
& | & | ||
| | ||
- | | + | |
DX 0.001 | DX 0.001 | ||
& | & | ||
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NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!! | NPROC_REP has to be the same number of processors as in the bsub!! Edit the input!! | ||
</ | </ | ||
+ | |||
+ | < | ||
+ | $ bsub -n 16 mpirun cp2k.popt -i vibmet.inp -o vibmet.out | ||
+ | </ | ||
+ | |||
For the intensities, | For the intensities, | ||
< | < |
exercises/2016_ethz_mmm/infra_red.1463733261.txt.gz · Last modified: 2020/08/21 10:15 (external edit)