Building a reusable LAMMPS script library

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help example 2$ sub.lammps in.lammps.npt# NPT simulation of periodic (bulk) system# these variables must be set from the command line:variable outname index basename_of_all_output_filesvariable infile index full_name_of_read_data_or_restart_filvariable numsteps index 0# initial and final thermostat setpointsvariable beg_temp index 300variable end_temp index $beg_temp# initial and final barostat setpointsvariable beg_press index 1variable end_press index $beg_press# options:# snap_freq: output thermo snapshots at specified interval
help example 2 cont’d# dump_freq: output basic dump snapshots at specified intervariable dump_freq index 100000# traj_freq: output detailed trajectory info at specified ivariable traj_freq index 0# these variables have generally conservative defaults:# kspace != 0: turn on kspace_stylevariable kspace index 1# restart_freq: output restart files at specified intervalvariable restart_freq index 1000000# new_step >= 0: reset current step to new_stepvariable new_step index -1# ___end command line variable section___Usage: sub.lammps lammps_<strong>script</strong> [--outname=NAME] [--variabl
Page 1: Pathways to EmploymentCarol Webster
Page 4 and 5: motivationSomething done once will
Page 6 and 7: simulation strategy v0.1Model: one
Page 8 and 9: simulation strategy v0.2Model: one
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Page 18 and 19: help example 1$ sub.lammpsAvailable
Page 22 and 23: job submission example$ sub.lammps
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Building a reusable LAMMPS script library

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