modified on 19 October 2015 at 18:27 ••• 8,550 views

Release66:Changelog

From NWChem

(Difference between revisions)
Jump to: navigation, search
(changelog from 6.5 to 6.6)
Line 10: Line 10:
# Improved parallel scalability of  [http://www.nwchem-sw.org/index.php/Release66:MP2 Semi-direct MP2]  
# Improved parallel scalability of  [http://www.nwchem-sw.org/index.php/Release66:MP2 Semi-direct MP2]  
# New LINUX64 architecture available: ppc64le   
# New LINUX64 architecture available: ppc64le   
-
# Bug fix for CDFT (same as [http://www.nwchem-sw.org/images/Cdft.patch.gz http://www.nwchem-sw.org/images/Cdft.patch.gz]
+
# Bug fix for CDFT (same as [http://www.nwchem-sw.org/images/Cdft.patch.gz http://www.nwchem-sw.org/images/Cdft.patch.gz])
# Bug fix for anisotropic part of the DFT polarizabilities
# Bug fix for anisotropic part of the DFT polarizabilities

Revision as of 15:56, 2 October 2015

  1. New solvation module: 1D-RISM
  2. New qmd module AIMD (NVT, NVE) for molecular and finite systems. Can be used with all Gaussian basis set methods in NWChem that can provide an energy/gradient (analytic or numerical)
  3. York-Karplus approach in COSMO (keywords to invoke the Klamt-Schuurmann included in the documentation)
  4. Improvements in the NWXC module
  5. The supported version of the Global Arrays library is 5-4
  6. New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
  7. Streamlined installation (automated detection of MPI variables)
  8. Improved ScaLapack and Elpa integration
  9. Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
  10. Improved parallel scalability of Semi-direct MP2
  11. New LINUX64 architecture available: ppc64le
  12. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  13. Bug fix for anisotropic part of the DFT polarizabilities