modified on 19 October 2015 at 19:27 ••• 8,257 views

Release66:Changelog

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# 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
# Integration of FEFF6 library into AIMD
# Integration of FEFF6 library into AIMD
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# 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 tree.
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# New implementation of the PAW method into PSPW.  Simple to use, just include PAW potential library in the PSPW simulation.  
# Grimme2, and Grimme3 potentials added to NWPW
# Grimme2, and Grimme3 potentials added to NWPW
# MGGA-MVS Exchange functional added to gaussian DFT module
# MGGA-MVS Exchange functional added to gaussian DFT module

Revision as of 18:59, 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. Integration of FEFF6 library into AIMD
  6. New implementation of the PAW method into PSPW. Simple to use, just include PAW potential library in the PSPW simulation.
  7. Grimme2, and Grimme3 potentials added to NWPW
  8. MGGA-MVS Exchange functional added to gaussian DFT module
  9. Initial convergence of NWPW wavefunctions now done using finer grids in successive stages.
  10. Reading and writing of NWPW wavefunctions in ASCII format. To use just append .ascii to the NWPW vectors filename
  11. Metropolis NVT and NPT added to PSPW
  12. Equation parser for defining collective variables in Metadynamics and TAMD
  13. New NEB solver based on Full Approximation Scheme (FAS) solver. Currently only available on Bitbucket (https://ebylaska@bitbucket.org/ebylaska/python-neb.git). Integrated version will be available soon in the development tree.
  14. Parallel in time integrator for use with NWChem. Currently available at ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-139-011332/
  15. Intel Xeon Phi port for MR-CCSD(T)
  16. The supported version of the Global Arrays library is now 5-4
  17. New ARMCI_NETWORK=MPI-PR (MPI progress ranks). It is the recommended option (performance-wise) when no other native ports are available.
  18. Streamlined installation (automated detection of MPI variables)
  19. Improved ScaLapack and Elpa integration
  20. Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
  21. Improved parallel scalability of Semi-direct MP2
  22. Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for MR-CCSD(T) CCSD(T)]
  23. New LINUX64 architecture available: ppc64le
  24. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  25. Bug fix for anisotropic part of the DFT polarizabilities
  26. Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)