From: David Hardy (dhardy_at_ks.uiuc.edu)
Date: Fri Jun 24 2022 - 10:26:56 CDT
Hi all,
NAMD 3.0alpha12 has been released. Builds are available for Linux x86_64 multicore and netlrts.
New features include SMD (single-GPU only), Amber parm7 reader with ff19SB CMAP support (since alpha 11), and several performance and multi-GPU scaling improvements and load balancing for PME on DGX-type architectures (since alpha 10). Details are on the NAMD 3.0 alpha web page, which can be accessed by going through the software download page. There have also been several bug fixes, so I encourage users of older releases of NAMD 3 to consider upgrading.
Although our development has been focusing on the GPU-resident code path (accessed by "CUDASOAintegrate on"), I want to remind everyone that NAMD 3 can also make use of the classic GPU-offload code path ("CUDASOAintegrate off"). This allows, for example, use of GPU-accelerated FEP/TI calculations with Colvars. Note that GPU-accelerated FEP/TI calculations are not yet available in NAMD 2.x, only in NAMD 3.
Contact me through namd_at_ks.uiuc.edu <mailto:namd_at_ks.uiuc.edu> if you experience issues with the new version.
Best regards,
Dave
-- David J. Hardy, Ph.D. Beckman Institute University of Illinois at Urbana-Champaign 405 N. Mathews Ave., Urbana, IL 61801 dhardy_at_illinois.edu <mailto:dhardy_at_illinois.edu>, http://www.ks.uiuc.edu/~dhardy/ <http://www.ks.uiuc.edu/~dhardy/>
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