Published March 26, 2026 | Version 2026.3.26
Software Open

molssi-seamm/lammps_step: Bugfix: MDI stress not calculated and error catching

Authors/Creators

  • 1. @MolSSI
  • 2. University of Notre Dame
  • 3. @VirginiaTech @MolSSI
  • 4. @pyupio

Description

  • MDI requires an option in fix mdi/qm for it to request the virial; it is not automatic for e.g. NPT calculations. The code now adds the keywords for periodic calculations but not molecular ones.
  • Added code to catch errors in the analysis of the GPU performance in cases where data is missing or cannot be interpreted correctly, so that calculation continues without error.
  • Fixed an issue returning the stdout and stderr from the LAMMPS/MDI calculation. LAMMPS logs to stdout and MDI to stderr to keep the streams separate.

Files

molssi-seamm/lammps_step-2026.3.26.zip

Files (4.2 MB)

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md5:0acd71f7d61e3584be2d4c9bad6cfd13
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Additional details

Related works

Is supplement to
Software: https://github.com/molssi-seamm/lammps_step/tree/2026.3.26 (URL)

Software

Repository URL
https://github.com/molssi-seamm/lammps_step