exercises:2016_uzh_cmest:first_simulation_run
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exercises:2016_uzh_cmest:first_simulation_run [2016/09/28 13:26] – tmueller | exercises:2016_uzh_cmest:first_simulation_run [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Tips & Tricks ====== | ====== Tips & Tricks ====== | ||
+ | ===== Parsing the output ===== | ||
+ | |||
+ | Many times you will have to get some value out of a simulation output, in this case, the energy. | ||
+ | This can achieved in a number of ways: | ||
+ | |||
+ | * Using the '' | ||
+ | $ grep "Total FORCE_EVAL" | ||
+ | </ | ||
+ | | ||
+ | </ | ||
+ | * Using the '' | ||
+ | $ awk '/ | ||
+ | </ | ||
+ | -0.000250281091139 | ||
+ | </ | ||
+ | |||
+ | ===== Generating input files ===== | ||
+ | |||
+ | Many times you will have to run the same simulation with different parameters (here the distance). | ||
+ | |||
+ | A simple way to generate the different input files is using shell scripting in combination with '' | ||
+ | |||
+ | < | ||
+ | for d in $(seq 2 0.1 4); do | ||
+ | sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp | ||
+ | cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out | ||
+ | awk '/ | ||
+ | done | ||
+ | </ | ||
+ | |||
+ | * The command '' | ||
+ | * With '' | ||
+ | * '' | ||
+ | * ... and using ''> | ||
+ | * Then we run '' | ||
+ | * Using '' |
exercises/2016_uzh_cmest/first_simulation_run.1475069184.txt.gz · Last modified: 2020/08/21 10:15 (external edit)