DL_POLYは英国科学技術施設会議(STFC)デアズベリー研究所のI. T. TodorovとW. Smithらによって開発された汎用古典分子動力学(MD)シミュレーションプログラムです。現在DL_POLY_4が提供されています。1CPUでの動作はもちろん、高性能並列計算機を利用することで高い並列効率で高速処理が可能です。ソースコード形式で提供され、シリアル用はもちろん、並列計算用実行プログラムを作成することもできます。アカデミックライセンスは、非営利の自然科学研究に取り組む大学等の研究者に限り無償で提供されます。


Release details
+ New features, functionality, (re)implementations, etc.
+ new VDW potentials
+ modified Morse
+ Ziegler-Biersack-Littmark, ZBL, ZBL mixed with Morse and Buckingham
+ Mei-Devenport-Fernando taper for Lennard-Jones, 12-6 and Buckingham
+ Rydberg
+ modified Lennard-Jones
+ new RDF error bars calculation functionality
+ new optional I/O file-naming functionality
+ CONTROL file can be passed as command line argument under any name
+ main input/output filenames can be changed via directives in CONTROL file
+ two-temperature model (TTM)
+ electronic temperature evolution for metal and non-metal systems
+ initial electronic energy depositions for lasers and Swift heavy ion irradiation
+ inhomogeneous Langevin thermostat (also available without TTM)
+ new shell polarisation handling on multipolar level, build_tplg_intra – extended
+ new CHARMM shells enabled (buildi_chrm_intra, coul_chrm_forces)
+ new zero_k smoothing performance handling with a new frequency option
+ new extra reporting recommendations (and fixes) on densvar for passing in read_config*, build_book_intra and relocate_particles
+ new, better exclusion array length scanning & reporting
+ new, improved reporting on CGM core_shell_relax and minimise_relax
+ new, better sanity check for Ewald conditions
+ new, better sanity check for array sizes non-PBC cells
+ new implementation of dry run 0K velocity field and stress reporting
+ new umbrella sampling restraint external field and RDFs
+ new quaternions unit measure rescale for VV
+ new scale_temperature frozen rotational degrees exception
+ new set_temperature and scale_temperature exception handling for 0K field for non-0K point restart
+ new faster shell filtering in all routines
+ new zero fire option, optional CGM stepping
+ new INSTALL and CITATION.cff
+ new Release.md release info tracker

+ New and changed defaults
+ default changed for l_dis – applied at every step instead at step 0 only
+ default changed for conditional VNL application – enabled for all runs if no explicit zero rpad/delr in set_bounds
+ default change for core_shell_on_top – apply to new non-restarted models only
+ default changed for core-shell distances – excluded when l_dis is applied

+ Improvements, updates, etc.
+ improved conditional, adaptive VNL setup and checking vnl_* set_bounds
+ improved core_shell_relax and minimise_relax information extension and interplay
+ improved metal_forces handling
+ improved replay_histor* (EoF for handling last frame preservation), dl_poly and read_history
+ improved (doubled) number of tests
+ improved STATIS writing (thanks to Mike Pacey, University of Lancaster,UK)
+ improved windows cross-compilation from linux, both serial and parallel
+ updated README.txt
+ improved build/Makefile* to make SERIAL build easier
+ improved, cleaner NL/EL characters parsing
+ updated energy unit constants in setup_module
+ improved end of frequency options reporting in w_statistsics_report
+ improved performance of vdw direct energy and force calculations in vdw_forces
+ updated MANUAL – two-temperature model chapter, outline surface thickness/energy; core-shell rules and references; tabulated interactions; input files information fresh up for new and old options; minimise information; MPOLES information and notation wrt CHARMM functionality; full CHARMM druder consequences description.

+ Bug-fixes:
+ HISTORY writing info line when using ‘io write master’ in trajectory_write
+ per-run counters for constraints and CVNL skips
+ PDF sampling setting in CONTROL (scan_control and read_control routines)
+ restart for velocity autocorrelation functions
+ mixing rules potentials reading
+ elec bonds in bonds_forces
+ xpiston, zres and zrs+/- external fields
+ molecule COM calculation in kinetics_module
+ non-fast pre-DL_POLY_4 CONFIG formats parallel reading in read_config_parallel
+ two_body_forces for placement of frozen list of interactions
+ reading from tables intra_table_read routines, thanks to Tom Potter @ University of Durham (UK)
+ TABDIH zero element reading in dihedrals_forces
+ TABBND force calculation in bonds_forces
+ initialisation of nst_b* semi-isotropic integrators
+ scaling factors in nst_h*_scl routines
+ mmst potential in bonds_forces
+ KKY potential in angles_forces
+ non-isotropic system expansion of cubic boxes in system_expan*
+ units for TABLE file
+ RDF calculation of single atom in MD cell exception
+ broadcasting forces in read_history

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