This repository has been archived by the owner on Feb 18, 2023. It is now read-only.
Releases: dvdesolve/l2-multimd
Releases · dvdesolve/l2-multimd
v0.6.1
v0.6.0 release
Support for new node types. CUDA_VISIBLE_DEVICES is auto-calculated now. pmemd.cuda can be run as several entities on multi-GPU nodes
v0.5.0 release
Implemented custom threads number feature
v0.4.3 release
A lot of nasty bugs were fixed. Added support for Gaussian engine. Proper running on Pascal nodes.
v0.4.2 release
Nasty bug with loops was fixed. Standard output and error output from AMBER engine now redirected to separate file
v0.4.1 release
NAMD is now dynamically-linked with PLUMED for easier updates of the latter
v0.4.0 release
Added cPH dynamics support, improvements and bugfixes.
v0.3.0 release
Added support for Plumed-2.5.0 + NAMD toolchain. Fixed MPI threads calulation
Minor update to v0.2.1
Fixed coloring issues. Now AMBER binaries which uses only one CPU core are running with the help of srun
v0.2.1 release
Fixed issue #2