計算化学 ソフトウェア

https://github.com/lammps/lammps/releases

Update 1 for Stable release 29 August 2024 Latest

This is an update to the 29 August 2024 stable release that fixes bugs that have been reported since then and updates some libraries, dependencies, tools, and build system support.

The following individual changes are included:
・fix syntax error when updating compiler flags for the CrayClang compiler
・make atom style oxdna compatible with comm_modify vel yes
・add missing extvector setting to fix saed/vtk
・correct handling of error checks with wild card arguments in several fix commands
・better handling of systems with a large number of atoms in KOKKOS
・deallocate views of views in serial in KOKKOS
・avoid MPI stalling due to collective operations when handling errors in several MC fixes
・fix bugs with allocating and initializing restricted neighbor list in ML-IAP
・fix cut-n-paste bug in fix adapt for angles
・fix memory allocation issue in pair style quip
・avoid uninitialized data access in pair style reaxff when using tabulation
・avoid uninitialized data access for per-type masses
・correct logic for custom per-atom arrays and return correct constant when looking for data type
・must set up a label map for atom types to read xyz files with strings as atom types
・fix a few bugs in fix pour
・fix a bug in fix wall/gran causing segfaults
・fix a bug in MS-MEAM for L12 lattices

Backward compatibility notes:
・The change to the MS-MEAM in the meam pair style changes energies and forces for systems using L12 lattice settings (like the example included in LAMMPS, or the force style unit test). The reference data for these has been updated.