modified on 19 October 2015 at 18:27 ••• 8,512 views

Release66:Changelog

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# Improved ScaLapack and Elpa integration
# Improved ScaLapack and Elpa integration
# Improved parallelization in DFT [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Specification_of_Basis_Sets_for_the_DFT_Module Charge-Density fitting] (removed semi-direct option)
# Improved parallelization in DFT [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Specification_of_Basis_Sets_for_the_DFT_Module Charge-Density fitting] (removed semi-direct option)
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# 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] \
 +
# Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for [http://www.nwchem-sw.org/index.php/Release66:TCE#CCSD.28T.29_and_MRCCSD.28T.29_implementations_for_Intel_MIC_architectures MR-CCSD(T)] CCSD(T)]
# 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 16:47, 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. 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