The additional NVT simulation, required for an averaged structure analysis, has been taken out of the melt-quench procedure in PR #395, meaning the structure analysis step is run in a slurm job with the number of cores determined appropriate for a LAMMPS calculation.
We could now parellelizing the structure analysis, either over frames or the type of structure analysis.
The additional NVT simulation, required for an averaged structure analysis, has been taken out of the melt-quench procedure in PR #395, meaning the structure analysis step is run in a slurm job with the number of cores determined appropriate for a LAMMPS calculation.
We could now parellelizing the structure analysis, either over frames or the type of structure analysis.