modified on 19 October 2015 at 19:27 ••• 8,235 views

Release66:Changelog

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# 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
 +
# Integration of FEFF6 library into AIMD
 +
# New implementation of the PAW method into PSPW.  Simple to use, just include PAW potential library in the PSPW simulation.  Incorporation of PAW into BAND available soon in the development.
 +
# Grimme2, and Grimme3 potentials added to NWPW

Revision as of 12:53, 5 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. Intel Xeon Phi port for MR-CCSD(T)
  6. The supported version of the Global Arrays library is 5-4
  7. New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
  8. Streamlined installation (automated detection of MPI variables)
  9. Improved ScaLapack and Elpa integration
  10. Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
  11. Improved parallel scalability of Semi-direct MP2
  12. Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for MR-CCSD(T) CCSD(T)]
  13. New LINUX64 architecture available: ppc64le
  14. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  15. Bug fix for anisotropic part of the DFT polarizabilities
  16. Integration of FEFF6 library into AIMD
  17. New implementation of the PAW method into PSPW. Simple to use, just include PAW potential library in the PSPW simulation. Incorporation of PAW into BAND available soon in the development.
  18. Grimme2, and Grimme3 potentials added to NWPW