ソフトウェア

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