Release notes

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

QUICK-24.03

  • Added ERI engine support for f basis functions to CUDA/MPI+CUDA codes (disabled be default)

  • HIP/MPI+HIP support disabled, please use QUICK version 23.08b for HIP support

  • Added initial Intel OneAPI/LLVM compiler support

  • Added support for the following basis sets: aug-cc-pVTZ, def2-TZVPD, def2-TZVPP, aug-pc-1, pc-2, and aug-pc-2

  • Various bug fixes, optimizations, and test updates

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.