Release66:Changelog
From NWChem
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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. | |
| - | # 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 methods in NWChem that can provide an energy/gradient (analytic or numerical) | + | # 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. |
| - | # 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 (experimental) |
| - | # 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 (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/ ). |
| - | # 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. | # 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 | ||
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# Metropolis NVT and NPT added to PSPW | # Metropolis NVT and NPT added to PSPW | ||
# Equation parser for defining collective variables in Metadynamics and TAMD | # 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:// | + | # 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. | + | # 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)] | ||
# The supported version of the Global Arrays library is now [http://hpc.pnl.gov/globalarrays/release_notes.shtml#5.4b 5-4] | # 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) | ||
| - | # Improved ScaLapack and ELPA integration. The current ELPA interface is compatible the 2015.05 release. | + | # 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] | ||
Latest revision as of 18:27, 19 October 2015
- 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.
- 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.
- Improvements in the NWXC module (experimental)
- 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 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 MR-CCSD(T)
- The supported version of the Global Arrays library is now 5-4
- 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)
- Improved ScaLapack and ELPA integration. The current ELPA interface is compatible with the 2015.05 release.
- Improved parallelization in DFT Charge-Density fitting (removed semi-direct option)
- Improved parallel scalability of Semi-direct MP2
- Improved stability of in-core installation (e.g. USE_NOIO=y) of Semi-direct MP2
- Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port for MR-CCSD(T) CCSD(T)]
- New LINUX64 architecture available: ppc64le
- Bug fix for CDFT (same as http://www.nwchem-sw.org/images/Cdft.patch.gz)
- Bug fix for anisotropic part of the DFT polarizabilities
- Bug fix in PSPW implementation of Electron Transfer calculation (i.e. periodic version of ET module)