We are please to announce the release of version 4.08 of DL_POLY.
The new version includes numerous improvements and new features as well
as a few bug-fixes and speed-up optimisations. The user manual has
been updated to reflect all relevant new functionality accordingly and
improved at places with further detail and clarification to the benefit
of all. The most important new functionalities are the building
framework, multipolar electrostatics handling and PLUMED extension.
To download DL_POLY, source code, you must register by clicking the
REGISTER HERE link on the main DL_POLY project web-page -
http://www.ccp5.ac.uk/DL_POLY/ , and follow the steps outlined therein.
Improvements and New Features
1. New compilation framework via CMake, old legacy makefiles are kept.
2. Implementation of mpultipolar electrostatics interactions - up to
hexadecapole moment (order 4).
3. PLUMED extension.
4. New subcelling keyword for improving performance of VNL build up.
5. Improved handling of array bounds.
6. Improved handling of image condition indicator.
7. Improved handling of per run counters for constraints and CVNL
8. Improved coordinates DD passing, wrapping up only when crossing MD
9. Improved RDF accuracy for degenerated systems when averaging is
over very few species.
10. Removal of images calls for all non-bonded calculations.
11. Improved handling of residual halo for VNL build up.
12. Case sensitivity of atom labels.
13. Capture of <PV> and extended degree of freedom energy (consv) in
STATIS and OUTPUT.
14. Improved instantaneous per atom MSD calculation in MSDTMP for NP/sT
15. New connectivity restore procedure for replay HISTORY options.
16. New fail-safes for dynamics calculations in replay HISTORY.
17. Long range corrections for 14-7 buffered VDW.
18. General code clean-up, refactoring and restructuring.
19. Extra metadata collection at build and run time to report.
20. README, Makefiles, CMake, macros and User Manual updates.
1. OpenKIM extension routines.
2. VNL subcelling safety for particle on a grid line.
3. Global safety for CVNL when no particles occupy a domain.
4. Global safety for SHAKE (CB & PMF) when no constraints are present
on a domain.
5. Correction to the density calculation the extended Finnis-Sinclair
6. deport_atomic_data re-stacking safety.
7. Replay HISTORY fixes for the generation of MSDTMP.
8. Setting halo size wrt to Ewald requirements.
9. 3D diffusion averaging estimate.
10. Parallel reading without MPI-IO of very large CONFIGs.
11. 14-7 buffered VDW definition.
12. MM3 bond stretch potential definition.
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