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|                NAMD 2.15alpha2 Release Announcement                |
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                                                       August 10, 2020

The Theoretical and Computational Biophysics Group at the University of
Illinois is proud to announce the public release of a new version of
NAMD, a parallel, object-oriented molecular dynamics code designed for
high-performance simulation of large biomolecular systems.  NAMD is
distributed free of charge and includes source code.  NAMD development
is supported by the NIH National Institute of General Medical Sciences
through grant number NIH P41-GM104601.

NAMD 2.15alpha2 has many advantages over NAMD 2.14, including:

- Non-bonded tiles kernel optimized for Intel AVX-512 vectorization

  - Achieves speedup of up to 1.8x on Intel Xeon over AVX2 builds

  - Exhibits good scaling on Frontera supercomputer

- Update to Charm++ 7.0.0, enabling:

  - Updated implementation of atomics, locks, and fences to use
    C++11/C11 versions where suitable

  - Improved performance, support, and fixes for UCX

  - Improved scaling on InfiniBand via ucx network layer

  - Improved multi-copy on POWER via pamilrts network layer

  - Clean exit with non-zero status for many failures

- Support for CUDA versions 8.0-11.x on Kepler or newer GPUs

- Support for compatible AMD GPUs via HIP


Details at http://www.ks.uiuc.edu/Research/namd/2.15/features.html

NAMD is available from http://www.ks.uiuc.edu/Research/namd/

For your convenience, NAMD has been ported to and will be installed
on the machines at the NSF-sponsored national supercomputing centers.
If you are planning substantial simulation work of an academic nature
you should apply for these resources.  Benchmarks for your proposal
are available at http://www.ks.uiuc.edu/Research/namd/performance.html

The Theoretical and Computational Biophysics Group encourages NAMD users
to be closely involved in the development process through reporting
bugs, contributing fixes, periodical surveys and via other means.
Questions or comments may be directed to namd@ks.uiuc.edu.

We are eager to hear from you, and thank you for using our software!

