NWChem 6.6 has been released

NWChem team is pleased to announce the 6.6 release. We would like to express our sincere thanks to all the authors and contributors who made this release possible. This release includes several new capabilities and bug fixes. The key features of NWChem 6.6 include:

  • New qmd moduleAIMD(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 inCOSMO(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 theNWXCmodule (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)
  • 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 togaussian 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 ( Integrated version will be available soon in the development tree.
  • Parallel in time integrator for use with NWChem. Python programs available atftp://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 forMR-CCSD(T)
  • The supported version of the Global Arrays library is now5-4
  • 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 DFTCharge-Density fitting(removed semi-direct option)
  • Improved parallel scalability ofSemi-direct MP2
  • Improved stability of in-core installation (e.g.USE_NOIO=y) ofSemi-direct MP2
  • Improvements in Xeon Phi offloading for single reference [Intel Xeon Phi port forMR-CCSD(T)CCSD(T)]
  • New LINUX64 architecture available: ppc64le
  • Bug fix for CDFT (same as
  • 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)

Dr. Jakowski named an EMSL visiting scientist

Dr. JacekJakowski will work with Drs. Edo Apra and NiriGovind to develop a pilot implementation of DFTB in NWChem. This collaboration with Dr. Jakowski will result in a unique computational capability and position NWChem for mesoscale simulations in chemistry.

NWChem among 13 science projects selected to run on the 300-petaFLOPS Summit

In preparation for next-generation supercomputer Summit, the Oak Ridge Leadership Computing Facility (OLCF) selected 13 partnership projects into its Center for Accelerated Application Readiness (CAAR) program. A collaborative effort of application development teams and staff from the OLCF Scientific Computing group, CAAR is focused on redesigning, porting, and optimizing application codes for Summit’s hybrid CPU–GPU architecture. Researchers from Pacific Northwest National Laboratory and IBM Almaden Research Center aim to scale the NWChem application to utilize GPU accelerators to provide benchmark energies to allow for accurate parameterization of force fields for glycans as well as develop and disseminate an open-source database of accurate glycan conformational energies. New implementations of high-accuracy methods capable of taking advantage of Summit computational resources will significantly shift the system-size limit tractable by very accurate yet expensive methods accounting for the inter-electron correlation effects.