Dear Colleague,

Two bugs have been spotted in DL_MESO version 2.6: one in a post-processing 
utility for the Dissipative Particle Dynamics (DPD) code and another in the 
Lattice Boltzmann Equation (LBE) code. We would also like to draw your attention 
to a relevant training workshop and hack day.

The DPD post-processing utility history_config.f90 currently cannot create 
CONFIG files with less particle data than given in HISTORY files. This is due to 
a bug in allocating arrays for particle velocities and forces. (Many thanks are 
due to Annalaura Del Regno at STFC Daresbury Laboratory for bringing this bug to 
our attention.)

To fix this bug, please change lines 216 and 217 in history_config.f90 to:

  IF (keytrj>0) ALLOCATE (vxx (numbeads), vyy (numbeads), vzz (numbeads))
  IF (keytrj>1) ALLOCATE (fxx (numbeads), fyy (numbeads), fzz (numbeads))

and change lines 368 and 369 in the same file to:

  IF (keytrj>0) DEALLOCATE (vxx, vyy, vzz)
  IF (keytrj>1) DEALLOCATE (fxx, fyy, fzz)

In all four lines, the condition for allocating or deallocating the arrays 
should be based on keytrj (rather than levcfg as previously given).

The boundary conditions for constant solute concentrations in the LBE code are 
currently not being applied for three-dimensional systems with a single solute. 
This is due to a small logical bug in deciding when to apply the boundary 
conditions.

To fix this bug, please change lines 1972, 3332 and 4128 in lbpBOUND.cpp all to 
the following:

    if(lbsy.nc>0) {

We strongly recommend that all registered users of DL_MESO version 2.6 should 
either make the above code changes or re-download the package using the 
instructions received on registration to get the corrected version of the 
software. Re-registration is not required and the same password is used for 
decryption.

We will hold a three-day DL_SOFTWARE training workshop at STFC Daresbury 
Laboratory between 5 and 7 December 2016, followed by a Hack Day on 8 December 
2016.

The DL_SOFTWARE workshop will help improve familiarity and understanding, and 
provide training in a number of molecular simulation programs under the 
DL_SOFTWARE umbrella - DL_POLY, DL_FIELD, DL_MESO, DL_CGMAP, DL_MONTE, DL_AKMC 
and ChemShell. Collectively these packages encompass techniques across multiple 
length scales: from electronic calculations, molecular simulations, Monte Carlo, 
DPD to lattice Boltzmann. The use of ATEN, a GUI atomic editor and analyser for 
DL_POLY, will also be presented.

The Hack Day aims to help researchers engage more proactively with DL_SOFTWARE 
project leaders in a collaborative mode and expose them to the methodologies and 
software techniques at the level of program code.

To subscribe and find out more, please visit STFC event booking websites at 
https://eventbooking.stfc.ac.uk/news-events/dlsoftware-training-workshop-2016 
and https://eventbooking.stfc.ac.uk/news-events/dlsoftware-hack-day-workshop-2016

Michael Seaton
2016-10-10