Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

Hammond, Karl D.

doi:10.1016/j.cpc.2019.106862

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

Journal Article · 16 August 2019 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2019.106862· OSTI ID:1801526

Hammond, Karl D. ^[1]

Univ. of Missouri, Columbia, MO (United States); OSTI

Two classes for the molecular dynamics program LAMMPS – one compute style and one dump style – are presented that are designed to identify, count, and output point defects in cascade damage and related molecular dynamics simulations. The calculations are done in parallel across multiple MPI processes, and can be done at the same time as the original simulation. This drastically reduces storage requirements by eliminating the need to post-process every atom in the system. Non-cubic lattices, free surfaces, and large voids can be eliminated from the output by suitable choices of the reference lattice. The classes are derived from LAMMPS’s Dump and Compute classes, and pose no additional overhead to LAMMPS if they are not used.

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES)

Grant/Contract Number:: SC0002060

OSTI ID:: 1801526

Alternate ID(s):: OSTI ID: 1775690

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 247; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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42 ENGINEERING
Frenkel pair
LAMMPS
cascade damage
molecular dynamics
parallel
point defect

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS Hammond, Karl D. https://doi.org/10.17632/p39kb4fshj The current record is supplemented by this dataset	dataset	January 2019
Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS Hammond, Karl D. https://doi.org/10.17632/p39kb4fshj.1 The current record is supplemented by this dataset	dataset	January 2019

Parallel point defect identification in molecular dynamics simulations without post-processing: A compute and dump style for LAMMPS

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References (13)

Linked Research (2)

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