ASAP - As Soon As Possible

ASAP is a calculator for doing large-scale classical molecular dynamics within the Campos Atomic Simulation Environment (ASE).

Asap now supports Python 3.7 or later. Asap can now be installed with pip install asap3.

ASAP currently implements:

ASAP supports simulations on parallel clusters. Simulations with hundreds of CPU cores are possible with little overhead.

License: Asap is released under the GNU Lesser General Public License (LGPL). Older versions were released under the GPL. See the page License for details.

Getting started

Information for CINF/CAMD users

News (see also the Change log)

  • Version 3.17.8 released 28. April 2021. Fix installation issue. If 3.12.7 installed, the versions are identical.
  • Version 3.12.7 released 21. April 2021. Mainly bug fixes incl. a small memory leak in parallel simulations.
  • Version 3.12.3 released 22. March 2021. Bug fix release: fixes a memory leak introduced in 3.12.1. May be significant in some use cases.
  • Version 3.12.2 released 2. February 2021. Identical to 3.12.1, except that the latter failed to build in some corner cases.
  • Version 3.12.1 released 29. January 2021. Works with ASE 3.21.1. No longer needs a special python executable for parallel simulations. See the Change log.
  • Version 3.11.10 released 15. August 2019. Updated to ASE 3.18.0 and kim-api (a.k.a OpenKIM) 2.1.2. Last version supporting Python 2.7 (with ASE 3.17.0).
  • Version 3.11.9 released 5. April 2019. Updated to use OpenKIM 2.0.2.
  • Version 3.11.6 released 8. February 2019. Updated to the final (non-beta) release of OpenKIM 2.0.0.
  • Version 3.11.3 released 21. December 2018. Now uses OpenKIM version 2.
  • Version 3.10.8 released 6. December 2017. Mainly bug fixes, but also submission script for clusters using SLURM (only tested on Niflheim).
  • Version 3.10.6 released 29. March 2017. Minor bug fixes.
  • Version 3.10.5 released 8. February 2017. Minor bug fixes and maintains compatibility with the newest ASE (version 3.13).
  • Versions 3.10.2 and 3.10.3 were released 17. and 24. November 2016. Minor bug fixes and more reliable installation, see the Change log.
  • Version 3.10.0 was released 26. October 2016. Support for Python 3, and much easier Installation.
  • The 9. November 2015: Asap source code moved from SVN (our own server) to Git at GitLab:
  • Version 3.8.4 was released 17. December 2014. Fix installation issue with OpenKIM support.
  • Version 3.8.3 was released 11. December 2014. OpenKIM support. Enjoy more than 150 new potentials without having to implement them first.
  • Version 3.4.5 was released 29. May 2012, mainly to fix compatibility with the latest ASE.
  • Version 3.4.0 was released 6. January 2011. License changed to LGPL.
  • Version 3.3.5 was released 12. August 2010. It maintains compatibility with the newest version of ASE.
  • Version 3.2.6 was released 7. December 2009. It is a bug fix release, fixing a way too high memory consumption in parallel simulations with many CPUs, and an occational crash in long, parallel simulations. It also introduces asap-qsub, a tool for easy job submission on Niflheim.
  • Version 3.2.0 was released 20. August 2009. Asap version 2.X is now obsolete and unsupported!
  • The 20. August 2009: SVN repository reorganisation, in preparation for releasing version 3.2.
  • Version 3.0.2 was released 15. October 2008. This is the first version for ASE version 3.X. Please see the page Differences between asap version 2 and 3.
  • Version 2.20.0 was released 11. July 2008. Performance enhancements for Monte Carlo EMT simulations and for multithreaded MD simulations.
  • Version 2.18 was released 12. March 2008, with two new potentials and a new parallelization paradigm.
  • The Asap source code has moved from CVS to SVN and the bug tracking from Bugzilla to trac (November 2007).
  • Information about Performance added 22. November 2006.
  • Version 2.16.1 was released 27. October 2006. Mainly some internal changes and a few minor bugfixes. Now works on the Opteron CPUs (such as the Niflheim cluster).
  • Version 2.14 was released 29. November 2005. NPT dynamics now work in parallel simulations. A memory leak relating to NPT dynamics was removed.
  • Version 2.12 was released 15. November 2005. It requires Campos ASE version 2.1. It contains a few minor bug fixes, and support for generating general crystal structures.
  • Version 2.10 was released 16. July 2005. It provides compatibility with newer versions of SWIG (1.3.23 or newer). If you get weird messages about overloaded functions when calculating the stress, update to this version.
  • Version 2.8 was released 23. May 2005. Mainly a bug fix release (including a nasty one, where the zero of the potential energy could be in different places). New feature: the Subset filter can now be used in parallel simulations.
  • Version 2.6.1 was released 20. April 2005. The only change from version 2.6 is that the Distutils-based installation (python install) now works again.
  • Version 2.6 has been released 15. April 2005. A few extra modules have been added, mainly for analysis, and a few bugs have been fixed. Asap no longer requires cblas for some analysis tools.
  • Version 2.4 has been released in Feburary 2005. This is supposed to be a working release. Anything not working now is a bug (except the Quasicontinuum method, which may or may not be reintroduced in a future version).

Asap: asap (last edited 2021-04-28 13:43:29 by JakobSchiøtz)