Molecular Dynamics
LAMMPS Patch Release 19 July 2019
July 25, 2019
5 min read
New LAMMPS Patch Release Update
LAMMPS Changes since patch release 18 June 2019:
- optimized version of SNAP potential in KOKKOS package, Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL), Sarah Anderson (Cray), Evan Weinberg (NVIDIA): PR #1571, PR #1540
- several fixes for KOKKOS package issues, Stan Moore (SNL): PR #1555, PR #1560, PR #1563
- update KOKKOS library included in LAMMPS to version 2.9.00, Stan Moore (SNL): PR #1546
- change namespace scoping for some code in the GPU library to resolve issues with CLang 7.x and later, Axel Kohlmeyer (Temple U): PR #1564
- improved error detection when parsing various kinds of files, Axel Kohlmeyer (Temple U): PR #1575, PR #1552, PR #1559
- small refactoring for USER-MEAMC to move redundant code to an inline function, optimizations, Sebastian Hütter (OvGU): PR #1551
- refactor handling of nested input file handling and single command execution. this allows to use the include keyword inside of if/then/else and results in the correct order of commands, when LAMMPS commands request reading of include files. limit level of include file nesting. Axel Kohlmeyer (Temple U): PR #1537
- updates for USER-CGDNA package, Oliver Henrich (U Strathclyde): PR #1573
- implementation of inner/middle/outer compute methods for cutoff based r-RESPA in pair style lj/class2/coul/long, Evangelos Voyatzis (Royal DSM): PR #1535
- various small bugfixes and improvements, various contributors: PR #1553, PR #1558, PR #1561, PR #1562, PR #1567, PR #1570, PR #1544, PR #1550, PR #1538, PR #1547, PR #1539, PR #1525, PR #1534, PR #1531, PR #1530
Backward compatibility notice:
- changes in the pair_coeff syntax breaks backward compatibility with inputs using USER-CGDNA. pair style oxdna2/stk has been removed and aliased to oxdna/stk.
This release has 2 assets:
- Source code (zip)
- Source code (tar.gz)
Exxact LAMMPS Workstations and Servers
At Exxact Corporation, we offer fully customizable workstations and servers designed to accelerate your research with LAMMPS. Our powerful systems are fully turnkey and powered by the latest NVIDIA GPUs (RTX 2080 Ti, RTX 2080, V100, and more). To learn more, visit our website here!
Check out this interesting Deep Learning & Molecular Dynamics Related Blog
Molecular Dynamics
LAMMPS Patch Release 19 July 2019
July 25, 20195 min read
New LAMMPS Patch Release Update
LAMMPS Changes since patch release 18 June 2019:
- optimized version of SNAP potential in KOKKOS package, Rahul Gayatri (NERSC), Stan Moore (SNL), Aidan Thompson (SNL), Sarah Anderson (Cray), Evan Weinberg (NVIDIA): PR #1571, PR #1540
- several fixes for KOKKOS package issues, Stan Moore (SNL): PR #1555, PR #1560, PR #1563
- update KOKKOS library included in LAMMPS to version 2.9.00, Stan Moore (SNL): PR #1546
- change namespace scoping for some code in the GPU library to resolve issues with CLang 7.x and later, Axel Kohlmeyer (Temple U): PR #1564
- improved error detection when parsing various kinds of files, Axel Kohlmeyer (Temple U): PR #1575, PR #1552, PR #1559
- small refactoring for USER-MEAMC to move redundant code to an inline function, optimizations, Sebastian Hütter (OvGU): PR #1551
- refactor handling of nested input file handling and single command execution. this allows to use the include keyword inside of if/then/else and results in the correct order of commands, when LAMMPS commands request reading of include files. limit level of include file nesting. Axel Kohlmeyer (Temple U): PR #1537
- updates for USER-CGDNA package, Oliver Henrich (U Strathclyde): PR #1573
- implementation of inner/middle/outer compute methods for cutoff based r-RESPA in pair style lj/class2/coul/long, Evangelos Voyatzis (Royal DSM): PR #1535
- various small bugfixes and improvements, various contributors: PR #1553, PR #1558, PR #1561, PR #1562, PR #1567, PR #1570, PR #1544, PR #1550, PR #1538, PR #1547, PR #1539, PR #1525, PR #1534, PR #1531, PR #1530
Backward compatibility notice:
- changes in the pair_coeff syntax breaks backward compatibility with inputs using USER-CGDNA. pair style oxdna2/stk has been removed and aliased to oxdna/stk.
This release has 2 assets:
- Source code (zip)
- Source code (tar.gz)
Exxact LAMMPS Workstations and Servers
At Exxact Corporation, we offer fully customizable workstations and servers designed to accelerate your research with LAMMPS. Our powerful systems are fully turnkey and powered by the latest NVIDIA GPUs (RTX 2080 Ti, RTX 2080, V100, and more). To learn more, visit our website here!
