Patch Release 30 October 2019
Changes since patch release 19 September 2019:
- new
third_order
command, a companion command todynamical_matrix
, that calculates the third order force constant tensor from finite differences, (Charles Sievers, UC Davis), PR #1690 - add angle and Arrhenius constraints to fix bond/react, (Jake Gissinger, UC Boulder), PR #1697, PR #1713, PR #1734
- support quasi-unique base pairing in USER-CGDNA (Oliver Henrich, U of Strathclyde), PR #1730
- update to the Lepton library in the USER-COLVARS package, (Giacomo Fiorin, Temple U), PR #1724
- updates to the
gjf
option infix langevin
to give access to either half-step or full-step velocities, (Charles Sievers, Niels Gronbech-Jensen, UC Davis), PR #1673, PR #1707, PR #1725 - add missing option to add single impropers with the
create_bonds
command (Thomas Farmer, ISIS Neutron and Muon Source), PR #1706
- add
max_norm
option to all minimizers and conjugate gradient and L-BFGS minimizers to the SPIN package. (Aleksei Ivanov, U of Iceland, Julien Tranchida, SNL), PR #1598 - bugfix for pppm/tip4p when using non-orthogonal simulation cells, PR #1719
- bugfix for restarting SPIN package runs and documentation clarification (Julien Tranchida, SNL), PR #1692
- multiple bugfixes and documentation corrections for pair style
granular
(Jibril B. Coulibaly, Northwestern U), PR #1631 - avoid correlations between multiple runs with random seeds incremented by 1 when using random placement of atoms (Jun-Chieh Wang (Applied Materials), PR #1569
- fix a memory leak in the GPU package when doing multiple
run
commands in the same input, (Trung Nguyen, Northwestern U), PR #1735 - Optimizations for using SNAP with KOKKOS (Stan Moore, SNL and Rahul Gayatri, NERSC), PR #1693
- new examples folder “UNITS” with examples highlighting how to run inputs for the same system with different unit sets and convert output between different them (Steve Plimpton, SNL), PR #1709
- capture return value of calls to fread by using a wrapper,
utils::sfread()
and thus enable error reporting on reading restarts, (Axel Kohlmeyer, Temple U/ICTP) PR #1731 - A couple of singularity definition files to build container images for compiling/testing/debugging LAMMPS on different Linux variants, PR #1726, PR #1738
- various small changes, updates, and bugfixes (multiple authors), PR #1701, PR #1699, PR #1716, PR #1714, PR #1727, PR #1728, PR #1733, PR #1732, PR #1746, PR #1750, PR #1744, PR #1751
Backward compatibility notice:
- The
gjf
keyword for thefix langevin
no longer supportsyes
as an option. Instead you have to use eithervhalf
orvfull
. - due to changes in the random number generator initializations, results when using
fix pour
,fix deposit
orfix evaporate
and when usingcreate_atoms random
will not match with previous versions of LAMMPS. see PR #1569 - Building the Colvars library with all features included now requires a C++11 compiler (see http://colvars.github.io/README-c++11.html).