modified on 19 October 2015 at 19:27 ••• 8,239 views

Release66:Changelog

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#  York-Karplus approach in [http://www.nwchem-sw.org/index.php/Release66:COSMO_Solvation_Model COSMO] (keywords to invoke the Klamt-Schuurmann included in the documentation)  
#  York-Karplus approach in [http://www.nwchem-sw.org/index.php/Release66:COSMO_Solvation_Model COSMO] (keywords to invoke the Klamt-Schuurmann included in the documentation)  
# Improvements in the [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#NWXC_--_higher_order_derivatives_for_density_functionals NWXC] module
# Improvements in the [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#NWXC_--_higher_order_derivatives_for_density_functionals NWXC] module
 +
# Intel Xeon Phi port for MR-CCSD(T)
# The supported version of the Global Arrays library is [http://hpc.pnl.gov/globalarrays/release_notes.shtml#5.4b 5-4]
# The supported version of the Global Arrays library is [http://hpc.pnl.gov/globalarrays/release_notes.shtml#5.4b 5-4]
# New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
# New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.

Revision as of 16:58, 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. 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. New LINUX64 architecture available: ppc64le
  13. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  14. Bug fix for anisotropic part of the DFT polarizabilities