exercises:2017_uzh_cmest:path_optimization_neb
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exercises:2017_uzh_cmest:path_optimization_neb [2017/10/23 11:04] – created tmueller | exercises:2017_uzh_cmest:path_optimization_neb [2017/10/23 12:01] – tmueller | ||
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======= Path optimization using NEB ======= | ======= Path optimization using NEB ======= | ||
- | In the [[geometry_optimization|last | + | In one of the [[geometry_optimization|last |
In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries. | In this exercise, we will therefore perform Nudged Elastic Band (NEB) calculations using the same molecule as before and investigate the energy path between the two geometries. | ||
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< | < | ||
- | $ nohup mpirun -np 8 cp2k.popt -i ethane_neb_aba.inp -o ethane_neb_aba.out & | + | $ nohup mpirun -np 4 cp2k.popt -i ethane_neb_aba.inp -o ethane_neb_aba.out & |
</ | </ | ||
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</ | </ | ||
- | We replaced the CP2K executable '' | + | We replaced the CP2K executable '' |
This may take a couple of hours. Continue with the exercises below once the calculation finishes. | This may take a couple of hours. Continue with the exercises below once the calculation finishes. |
exercises/2017_uzh_cmest/path_optimization_neb.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1