Releases

For questions please use the QMCPACK Google Group.

A list of releases made from GitHub can be browsed at https://github.com/QMCPACK/qmcpack/releases. Source code, including for the current development version, is available at https://github.com/QMCPACK/qmcpack

The latest nightly test status can be browsed at http://cdash.qmcpack.org

QMCPACK Release v3.2.0 – 2017-09-21

Download QMCPACK v3.2.0

Notes

This release provides a significant speed increase for many calculations. A C++11 compiler is now required. It is a recommended update.

QMCPACK updates

  • Major speedup for calculations using spline wavefunctions via initial implementation of “Structure of Arrays” data layout and improved algorithms. Enabled via -DENABLE_SOA=1. Benefits all CPU architectures. Many runs are doubled in speed. Not yet available for Gaussian-basis sets or for all observables and QMC methods. See writeup in manual for guidance.
  • A compiler supporting C++11 is now required.
  • DMC respects MaxCPUSecs parameter and will gracefully shut down and not start a new block if there is not sufficient estimated time to complete it.
  • Checkpointing code rewritten for robustness and performance at scale. Parallel as well as serial HDF5 supported and autodetected.
  • Improved beta-release of AFQMC code and documentation.
  • Backflow documentation and optimization tips added.
  • Correlated sampling VMC drivers reactivated.
  • Added carbon graphite performance test similar to CORAL benchmark.
  • Improvements to CMake and CTest usage.
  • Build instructions for NERSC, ALCF, and OLCF machines updated.
  • Latest manual PDF now available here

NEXUS

  • Significantly improved manual entry for “qmca” analysis tool, the main recommended tool for statistical analysis of QMCPACK data.
  • Added time step fitting tool “qfit” for timestep extrapolation. Uses jack-knife statistical technique.
  • Improved density file postprocessing.
  • Support for Makov-Payne corrections.

QMCPACK Release v3.1.1 – 2017-08-01

Download QMCPACK v3.1.1

Notes

This is a bugfix release and recommended update.

QMCPACK updates

  • Added numerical tolerance to check of jastrow cutoff and Wigner Seitz radius.
  • CMake correctly configures when MPI is not present.
  • Improved support for test coverage measurements.
  • Added unit tests for some estimators.

NEXUS

  • IPython compatible exit handling (from Duy Le)

QMCPACK Release v3.1.0 – 2017-06-21

Download QMCPACK v3.1.0

Notes

This release incorporates an improved DMC equilibration scheme, numerous bugfixes, small improvements, and significantly improved testing. It is a recommended update.

QMCPACK updates

  • Improved population control during DMC equilibration. Reduces variance on larger runs.
  • Bugfix: Real valued wavefunction GPU code gave incorrect result for some non-gamma twists that could be made real, e.g. X point. Complex code (QMC_COMPLEX=1) was always correct.
  • All particle move VMC and DMC algorithms enabled, tests added.
  • Reptation Monte Carlo (RMC) enabled, tests added.
  • Significantly improved AFQMC implementation.
  • Added NiO based VMC and DMC performance tests and description in manual. Wavefunction files accessed via QMC_DATA.
  • Added DMC tests with locality and t-moves approximations.
  • Added AFQMC tests.
  • Added test of real space QMC restart capabilities.
  • Added tests for several estimators.
  • Added unit test for DMC walker propagation, effective core potentials, and OhmmsPETE.
  • To avoid filesystem limitations, QMC_SYMLINK_TEST_FILES can be set to symlink (1) or copy test files (0).
  • Fixed mixed precision Ceperley force evaluation.
  • Many updated tests to improve statistical reliability. Removed flux estimator from short tests because they were not reliable enough.
  • Tests that rely on non-standard python modules that are not available are skipped.
  • Error trap jastrow factors with cutoff radii larger than Wigner Seitz radius.
  • Bugfix: Prevent users from adding correlation terms on non-existing electron pairs, e.g. up-down correlation terms when only up-spin particles are present.
  • Support for measuring test coverage and performing coverage runs with cmake and ctest.
  • Support for GCC7 and IBM XL (non Blue Gene) compiler.
  • Support selecting GPU microarchitecture via -DCUDA_ARCH=sm_35(default).
  • SummitDev IBM Minsky build recipe (Power8 + NVIDIA Pascal P100 GPUs).
  • Significantly updated optimizer description in manual, including excited state optimization.
  • Added description of using Intel MKL with non-Intel compilers in manual.
  • Added description of MPIEXEC and MPIEXEC_NUMPROCS_FLAG to manual for systems where MPI runner is non-standard.
  • Updated labs with correct pseudopotentials, basis set files.
  • Many updated error messages and warnings.

Known problems

  • AFQMC without MKL will fail, e.g. short-afqmc-N2_vdz-4-1 test fails.

NEXUS updates

  • Improved selection algorithm to obtain optimally tiled supercells.
  • Support for parallel pw2qmcpack workflows.
  • Support for HPC resources at the Leibniz Supercomputing Center.
  • Better consistency checks for the Structure class.
  • Bugfix: forbid job bundling for simulations that depend on each other.
  • Bugfix: correctly select low spin polarization in primitive and tiled (net_spin=”low” option).