exercises:2018_uzh_cmest:first_simulation_run
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Last revisionBoth sides next revision | |||
exercises:2018_uzh_cmest:first_simulation_run [2018/09/17 12:52] – external edit 127.0.0.1 | exercises:2018_uzh_cmest:first_simulation_run [2018/09/19 15:12] – tmueller | ||
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< | < | ||
- | $ cp2k.sopt -i energy.inp -o energy.out | + | $ cp2k.popt -i energy.inp -o energy.out |
</ | </ | ||
- | <note tip> | + | <note tip> |
=== 3. Step === | === 3. Step === | ||
Line 160: | Line 160: | ||
< | < | ||
- | $ cp2k.sopt -i energy_dist2A.inp -o energy_dist2A.out | + | $ cp2k.popt -i energy_dist2A.inp -o energy_dist2A.out |
</ | </ | ||
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for d in $(seq 2 0.1 4); do | for d in $(seq 2 0.1 4); do | ||
sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp | sed -e "s|4 0 0|${d} 0 0|" energy.inp > energy_${d}A.inp | ||
- | cp2k.sopt -i energy_${d}A.inp -o energy_${d}A.out | + | cp2k.popt -i energy_${d}A.inp -o energy_${d}A.out |
awk '/ | awk '/ | ||
done | done | ||
Line 287: | Line 287: | ||
* '' | * '' | ||
* ... and using ''> | * ... and using ''> | ||
- | * Then we run '' | + | * Then we run '' |
* Using '' | * Using '' |
exercises/2018_uzh_cmest/first_simulation_run.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1