Molecular Dynamics
LAMMPS Patch Release 30 October 2019
October 31, 2019
11 min read
Changes since patch release 19 September 2019:
third_order
command, a companion command to dynamical_matrix
, that calculates the third-order force constant tensor from finite differences, (Charles Sievers, UC Davis), PR #1690gjf
option in fix langevin
to give access to either half-step or full-step velocities, (Charles Sievers, Niels Gronbech-Jensen, UC Davis), PR #1673, PR #1707, PR #1725create_bonds
command (Thomas Farmer, ISIS Neutron and Muon Source), PR #1706max_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 #1598granular
(Jibril B. Coulibaly, Northwestern U), PR #1631run
commands in the same input, (Trung Nguyen, Northwestern U), PR #1735utils::sfread()
and thus enable error reporting on reading restarts, (Axel Kohlmeyer, Temple U/ICTP) PR #1731Backward compatibility notice:
gjf
keyword for the fix langevin
no longer supports yes
as an option. Instead, you have to use either vhalf
or vfull
.fix pour
, fix deposit
or fix evaporate
and when using create_atoms random
will not match with previous versions of LAMMPS. see PR #1569Changes since patch release 19 September 2019:
third_order
command, a companion command to dynamical_matrix
, that calculates the third-order force constant tensor from finite differences, (Charles Sievers, UC Davis), PR #1690gjf
option in fix langevin
to give access to either half-step or full-step velocities, (Charles Sievers, Niels Gronbech-Jensen, UC Davis), PR #1673, PR #1707, PR #1725create_bonds
command (Thomas Farmer, ISIS Neutron and Muon Source), PR #1706max_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 #1598granular
(Jibril B. Coulibaly, Northwestern U), PR #1631run
commands in the same input, (Trung Nguyen, Northwestern U), PR #1735utils::sfread()
and thus enable error reporting on reading restarts, (Axel Kohlmeyer, Temple U/ICTP) PR #1731Backward compatibility notice:
gjf
keyword for the fix langevin
no longer supports yes
as an option. Instead, you have to use either vhalf
or vfull
.fix pour
, fix deposit
or fix evaporate
and when using create_atoms random
will not match with previous versions of LAMMPS. see PR #1569