Building a reusable LAMMPS script library

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simulation strategy v0.2Model: one script for many jobs◮ simulation parameters are script variables◮ variables are passed from command line(e.g.“lammps -var name value -in myscript”)Pros:◮ improved code re-use◮ fairly easy implementationCons:◮ weaker connection between job and script◮ interactive and batch jobs handled differently
simulation strategy v0.2.1Model: one script per job type◮ general-purpose scripts stored in central location
Page 1: Pathways to EmploymentCarol Webster
Page 4 and 5: motivationSomething done once will
Page 6 and 7: simulation strategy v0.1Model: one
Page 10 and 11: simulation strategy v0.2.1Model: on
Page 12 and 13: current simulation strategy v0.3Mod
Page 14 and 15: implementation detailstemplate = sc
Page 16 and 17: implementation detailsfront-end◮
Page 18 and 19: help example 1$ sub.lammpsAvailable
Page 20 and 21: help example 2$ sub.lammps in.lammp
Page 22 and 23: job submission example$ sub.lammps
Page 24: closingLAMMPS script library implem

Building a reusable LAMMPS script library

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