Release notes

The new features released with each QUICK version are as follows.

QUICK-23.03

  • Performance enhancements leading to 2x speedup of the GPU code compared to the previous release
  • Support for AMD GPUs, Multi-GPU support via MPI + HIP, also across multiple compute nodes
  • Supports accounting for long range electrostatic interactions in QM/MM simulations under periodic boundary conditions with AmberTools v23
  • Supports data exporting to MOLDEN format
  • Supports Grimme’s dispersion correction in DFT
  • Configure based legacy build system is no longer supported

QUICK-22.03

  • Performance enhancements
  • Support for spin-unrestricted calculations
  • Efficient geometry optimizations using the DL-FIND geometry optimizer

QUICK-21.03

  • Performance enhancements
  • Multi-GPU support via MPI + CUDA, also across multiple compute nodes
  • API based QM/MM capability with AmberTools v21
  • User friendly configure based and CMake based build systems

QUICK-20.03

  • Support for GPU capable DFT calculations
  • QM/MM capability with AmberTools v20 through file based interface

Last updated by Madu Manathunga on 11/21/2022.