MEAM interatomic force calculation subroutine for LAMMPS

Software · Mon Oct 25 00:00:00 EDT 2010

OSTI ID:1231530

Stukowski, A.

Interatomic force and energy calculation subroutine tobe used with the molecular dynamics simulation code LAMMPS (Ref a.). The code evaluates the total energy and atomic forces (energy gradient) according to cubic spine-based variant (Ref b.) of the Modified Embedded Atom Method (MEAM).

• Short Name / Acronym: MEAM SPLINE; 002751MLTPL00
• Site Accession Number: LLNL-CODE-525797
• Version: 00
• Programming Language(s): Medium: X; OS: code is independent of operating system; Compatibility: Multiplatform
• Research Organization: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC52-07NA27344
• OSTI ID: 1231530
• Country of Origin: United States