Dear Colleague,
 
As you are a past user of the DL_MESO mesoscale simulation package, I am 
sending you this email to announce the release of version 2.7 of DL_MESO. The 
new version contains a Dissipative Particle Dynamics (DPD) code written in 
Fortran 2003 and a Lattice Boltzmann Equation (LBE) code written in C++. Both 
codes can be run either in serial or in parallel using MPI, and can make use of 
multithreading via OpenMP. An optional GUI written in Java is also supplied.
 
New features in the DPD code compared with DL_MESO 2.6 include major changes to 
output file writing to produce single trajectory and restart files (using 
MPI-IO) to reduce the load on file systems for massively parallel machines and 
to speed up post-simulation analyses, the inclusion of Smooth Particle Mesh 
Ewald (SPME) to apply electrostatic interactions, a wider range of charge 
smearing models, the ability to use reflecting boundaries (either specular or 
bounce back) in conjunction with frozen particle walls and an additional 
Weeks-Chandler-Andersen surface potential. The utilities associated with the 
DPD code have been revised to use the new output file formats and be more 
user-friendly, which include a new post-processing utility to carry out excess 
chemical potential calculations using Widom insertion.
 
New features in the LBE code compared with DL_MESO 2.6 include the addition of 
cascaded Lattice Boltzmann Equation (CLBE) collision operators, He forcing 
terms, additional variants of the Lishchuk continuum-based method for 
fluid/fluid interactions, the ability to apply various non-Newtonian 
rheological models to fluids using local shear rate calculations, expansions of 
the types of boundary schemes available for constant velocity, density, solute 
concentration and temperature conditions (Zou/He, Inamuro, regularised and 
kinetic), changes to output file writing by gathering data among groups of 
processor cores (with optional MPI-IO to write single files) and the inclusion 
of a simulation restart capability.
 
Miscellaneous improvements include revamps of the Java GUI to make it easier to 
modify existing input files and revision of the user manual to focus on how to 
use functionalities and features supplied in DL_MESO as standard. A Developer 
Manual for more technically-minded users and code developers will be released 
soon with detailed guidance on how to modify the DL_MESO codes and incorporate 
custom functionalities.
 
The new package is still free to academic users and can be obtained from the 
DL_MESO website at www.ccp5.ac.uk/DL_MESO or via the DL_MESO link on the CCP5 
website (www.ccp5.ac.uk). There you may register for the new version and be 
automatically sent instructions to download, decrypt and unpack the codes. 
Please note that your password for any earlier versions of DL_MESO will *not* 
work for version 2.7: you must therefore re-register to obtain the correct 
details.
 
Many people have contributed to DL_MESO version 2.7 and made suggestions for 
new features, optimisations and bug fixes. I would particularly like to thank 
Michael Johnston and Leopold Grinberg at IBM and Sergi Siso and Stephen Pickles 
for their previous work in optimising both codes that have led to improvements 
in this version, David Bray and Annalaura Del Regno (both at UKRI STFC) for 
extensive testing of the DPD code and many useful suggestions for bug fixes and 
usability improvements, Silvia Chiacchiera and Jony Castagna (also at UKRI STFC) 
for suggestions to improve DL_MESO in conjunction with E-CAM software 
developments (including a NVIDIA GPU port of the DPD code), and the users who 
have reported bugs in version 2.6 over the past three years, including a 
last-minute report on Lennard-Jones long-range corrections by Martin Lisal and 
Martin Svoboda (ICPF, Prague).
 
The future development of DL_MESO is dependent on its users and I would 
encourage users to send any suggestions they may have for new features, new 
subroutines, utilities or scripts to add to the DL_MESO codes, simulation 
example cases for LBE or DPD etc. Contributions should be sent to 
michael.seaton@stfc.ac.uk with a description and/or instructions for any input 
files or program codes/routines/scripts. A more frequent release schedule for 
DL_MESO is planned and this is an ideal opportunity for users to share their 
knowledge and resources: while it was not possible to include previously 
received contributions in this major release, a minor release in the near 
future will include all of them to date.
 
I would also encourage users publishing articles that use results obtained from 
DL_MESO calculations to cite the package using the journal article: Seaton et 
al., Molecular Simulation, 39 (10), 796-821 (2013). An open-access copy of this 
article is available via the DL_MESO website, while a more detailed article on 
the history and code development of DL_MESO’s DPD code is in press, also with 
Molecular Simulation, for the upcoming special issue commemorating DL_POLY’s 
25th anniversary.
 
As the original Majordomo mailing list is being retired, all subscribers have 
been transferred to a new Listserv, which is intended for announcements about 
bugs and relevant events. I would encourage current users to remain subscribed 
to this mailing list to keep up to date about DL_MESO, and to also consider 
joining CCP5 (DL_MESO’s originating network) by following the links from the 
CCP5 website at www.ccp5.ac.uk
 
Michael Seaton
2018-12-11