modified on 19 October 2015 at 19:27 ••• 8,187 views

Release66:Changelog

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# New solvation module: [http://www.nwchem-sw.org/index.php/Release66:1D-RISM 1D-RISM]
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# New qmd module [http://www.nwchem-sw.org/index.php/Release66:Gaussian_Basis_AIMD AIMD] (NVT, NVE)  for molecular and finite systems. It can be used with all Gaussian basis set ground and excited-state methods in NWChem that can provide an energy/gradient (analytic or numerical). It can also be combined with COSMO. A qmd_analysis standalone code is also provided to analyze the trajectory data.
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# New qmd module [http://www.nwchem-sw.org/index.php/Release66:Gaussian_Basis_AIMD 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)  
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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 approach is included in the documentation). With the extensive changes that were made in the COSMO module, the Klamt-Schuurman approach is not perfectly backward compatible with the previous 6.5 release. Some cases show small differences in the energies. We are working on a patch for backward compatibility.
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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)  
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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 (experimental)
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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
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# Integration of FEFF6 library into AIMD (FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure (XANES) and various other spectra for clusters of atoms developed at the University of Washington (John Rehr's group)  http://feffproject.org/  ).
 +
# 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
 +
# MGGA-MVS Exchange functional added to [http://www.nwchem-sw.org/index.php/Release66:Density_Functional_Theory_for_Molecules#Exchange-Correlation_Functionals gaussian DFT module]
 +
# Initial convergence of NWPW wavefunctions now done using finer grids in successive stages.
 +
# Reading and writing of NWPW wavefunctions in ASCII format.  To use just append .ascii to the NWPW vectors filename
 +
# Metropolis NVT and NPT added to PSPW
 +
# Equation parser for defining collective variables in Metadynamics and TAMD
 +
# New NEB solver based on Full Approximation Scheme (FAS) solver.  Currently only available on Bitbucket (https://bitbucket.org/ebylaska/python-neb.git). Integrated version will be available soon in the development tree.
 +
# Parallel in time integrator for use with NWChem.  Python programs available at ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-139-011332/
 +
# Trajectories from the NWChem molecular dynamics module can be exported in the xyz format
# 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)]
# 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)]
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# The supported version of the Global Arrays library is [http://hpc.pnl.gov/globalarrays/release_notes.shtml#5.4b 5-4]
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# The supported version of the Global Arrays library is now [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.
# Streamlined installation (automated detection of MPI variables)
# Streamlined installation (automated detection of MPI variables)
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# Improved ScaLapack and Elpa integration
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# Improved ScaLapack and ELPA integration. The current ELPA interface is compatible with the 2015.05 release.
# 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)
# 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]  
 +
# Improved stability of in-core installation (e.g. <tt>USE_NOIO=y</tt>) 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)]
# 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
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# Integration of FEFF6 library into AIMD
+
# Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)
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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.
+
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# Grimme2, and Grimme3 potentials added to NWPW
+

Latest revision as of 19:27, 19 October 2015

  1. New qmd module AIMD (NVT, NVE) for molecular and finite systems. It can be used with all Gaussian basis set ground and excited-state methods in NWChem that can provide an energy/gradient (analytic or numerical). It can also be combined with COSMO. A qmd_analysis standalone code is also provided to analyze the trajectory data.
  2. York-Karplus approach in COSMO (keywords to invoke the Klamt-Schuurmann approach is included in the documentation). With the extensive changes that were made in the COSMO module, the Klamt-Schuurman approach is not perfectly backward compatible with the previous 6.5 release. Some cases show small differences in the energies. We are working on a patch for backward compatibility.
  3. Improvements in the NWXC module (experimental)
  4. Integration of FEFF6 library into AIMD (FEFF is an automated program for ab initio multiple scattering calculations of X-ray Absorption Fine Structure (XAFS), X-ray Absorption Near-Edge Structure (XANES) and various other spectra for clusters of atoms developed at the University of Washington (John Rehr's group) http://feffproject.org/ ).
  5. New implementation of the PAW method into PSPW. Simple to use, just include PAW potential library in the PSPW simulation.
  6. Grimme2, and Grimme3 potentials added to NWPW
  7. MGGA-MVS Exchange functional added to gaussian DFT module
  8. Initial convergence of NWPW wavefunctions now done using finer grids in successive stages.
  9. Reading and writing of NWPW wavefunctions in ASCII format. To use just append .ascii to the NWPW vectors filename
  10. Metropolis NVT and NPT added to PSPW
  11. Equation parser for defining collective variables in Metadynamics and TAMD
  12. New NEB solver based on Full Approximation Scheme (FAS) solver. Currently only available on Bitbucket (https://bitbucket.org/ebylaska/python-neb.git). Integrated version will be available soon in the development tree.
  13. Parallel in time integrator for use with NWChem. Python programs available at ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-139-011332/
  14. Trajectories from the NWChem molecular dynamics module can be exported in the xyz format
  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. The current ELPA interface is compatible with the 2015.05 release.
  20. Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
  21. Improved parallel scalability of Semi-direct MP2
  22. Improved stability of in-core installation (e.g. USE_NOIO=y) of Semi-direct MP2
  23. Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for MR-CCSD(T) CCSD(T)]
  24. New LINUX64 architecture available: ppc64le
  25. Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
  26. Bug fix for anisotropic part of the DFT polarizabilities
  27. Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)