exercises:2018_ethz_mmm:lennard_jones_cluster_2018
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38 atom Lennard-Jones cluster
(picture by Luke Abraham)
max@qmobile:~$ cp2k.ssmp -i file.inp -o file.out
Assignment:
- Report the energy of the minima, compare it with the ones of the initial configurations.
- Plot q4 vs. energy and q4 vs. optimization steps, for the two cases. Discuss the results. Are the minima in two separate basins?
- Report the value of the order parameter of the minumum, and discuss what you see
- Use “gnuplot” to make the output of “./curve” understandable, discuss the results.
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exercises/2018_ethz_mmm/lennard_jones_cluster_2018.1519310029.txt.gz · Last modified: 2020/08/21 10:15 (external edit)