Skip to content

Release v2.4.10

Choose a tag to compare

@github-actions github-actions released this 11 May 16:21
· 41 commits to main since this release
  • enhancement: GPU mode is now auto-detected by comparing paths.namd3 and paths.namd3gpu; if the two paths differ and namd3gpu is found in PATH, pestifer switches to GPU mode automatically — no namd.processor-type setting required; processor-type is retained in the schema for backward compatibility but is ignored; paths.namd3gpu defaults to namd3 (CPU mode when identical); workstation users with separate CPU and GPU-resident NAMD3 builds simply set paths.namd3gpu to the GPU binary name/path; the --gpu CLI flag now correctly propagates GPU mode to both the config and the live NAMD scripter
  • bugfix: GPU-resident NAMD3 config parameter renamed from GPUResident to CUDASOAintegrate to match current NAMD3 release notes; outputEnergies: 500 added to the gpu-resident schema section (NAMD recommends 500–1000 for GPU-resident mode); writescript now suppresses any param key that appears in gpu-resident (case-insensitive) so each parameter appears exactly once in the generated config file
  • enhancement: multi-GPU GPU-resident launches now include +pmepes K to assign fewer PEs to the PME device and reduce load imbalance; K is computed as total PEs minus 8×(N−1) for N GPUs, matching the NAMD3 recommended work distribution examples