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NWChem 6.1.1

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What's new with the NWChem 6.1.1 Release

NWChem 6.1.1 is a bug fix release and hence has the same capabilities as NWChem 6.1. NWChem 6.1.1 is released with the latest Global Arrays Toolkit (GA-5.1).

Bug fixes

  • PW: Fixed backspace issues on file I/O that caused I/O errors.
  • DFT: Removed dummy and bq centers from the Grimme dispersion corrections.
  • DFT: Fixed a race condition in the density fitting code.
  • DFT: Added a check for singularities in the HCTH functionals.
  • DFT: Fixed a problem with the DFT grids which caused strange behaviors if the number of cores is so large that some cores do not get any grid points.
  • HF&DFT: Fixed rolling back to distributed memory Fock-builder if not enough memory is available to use the replicated data one. Previously the code would crash trying to use non-existing GAs.
  • HF&DFT: Fixed clashes between MPI and GA communication when using OpenIB which enhances the stability.
  • MP2&DFT: On systems with limited I/O capabilities some quantities like 2-electron integrals and DFT grids are now stored in memory rather than on disk.
  • CASSCF: Added ga_sync to fix race conditions that can cause the Davidson diagonalizer to fail.
  • CASSCF: Fixed a problem with the phase in the Lagrangian that caused problems with the gradient evaluation.
  • RAMAN: A number of problems with static polarizabilities were fixed.
  • Property: Fixed an issue with add_patch that caused unexpected results with dynamic polarizabilities.
  • DRDY: Removed system calls to copy files avoiding forking from NWChem processes which is relatively likely to fail due to the resources attached to such a process.
  • Input: Fixed some issues with GEOM LOAD that caused the selection of centers to fail in some cases.
  • Geometry: Dummy centers are no longer removed from a geometry so that constraints involving those centers remain valid.
  • Memory: All shared memory (global memory region) is now allocated at the start.

Known Issues

  • Issues related to parallel behavior of certain PPC platforms are being addressed at this time.