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 v3.4.0 - 2018-01-29

Download QMCPACK v3.4.0

Notes

This release includes size-consistent t-moves, and improvements to load balancing and memory usage that will be visible in large runs. Significant revisions have been made to the gaussian wavefunction reader and a PySCF interface is in progress. A bug affecting non-git installs (from release tarballs) is fixed. Feedback is particularly welcome on the new features.

  • Size consistent t-moves implemented (Casula 2010 algorithm). Enabled via nonlocalmoves parameter, see manual.
  • Bugfix: For non-git builds, build process failed on some systems due to git-rev.h handling.
  • Optimized load balancing in DMC. Command line option async_swap removed. Parameter use_nonblocking now disables non-blocking MPI load balancing. Non-blocking MPI is now enabled by default.
  • Improved memory handling and usage in SoA code, increases performance.
  • Improved stability of GPU matrix inversion for large runs.
  • Ongoing improvements to output to improve readability.
  • Initial interface to PySCF for real space QMC trial wavefunctions.
  • Enabled use of HDF5 files for Gaussian based wavefunctions with SoA implementation.
  • Added Appendix to manual listing all known QMCPACK publications. This will be updated on an ongoing basis. Please advise of any missing publications.
  • Optimized momentum distribution estimator. Supported by SoA and 1,2,3-body Jastrow functions.
  • Support for labeled timers in Intel VTune based profiling.

NEXUS

  • Minor bugfixes and improvements.

Known limitations

  • PySCF interface is preliminary. convert4qmc is updated, but manual entries are not yet provided. This will be improved in later versions. The interface is currently only for isolated molecular systems. A full periodic implementation is in progress.

  • Documentation, examples and tutorials are not yet consistent with the updated converter convert4qmc.

QMCPACK Release v3.3.0 - 2017-12-17

Download QMCPACK v3.3.0

Notes

This release includes new methods, converter updates, and many optimizations, feature improvements, and bug fixes. It is a recommended update for all users.

QMCPACK updates

  • Support for finite difference linear response (FDLR) method and wavefunctions, developed and contributed by Nick Blunt and Eric Neuscamman, see Journal of Chemical Physics 147, 194101 (2017), https://doi.org/10.1063/1.4998197 and https://arxiv.org/abs/1707.09439 .
  • Major update to convert4qmc, conversion from GAMESS and other gaussian basis set codes. HDF5 output is now supported for large wavefunctions with -hdf5 option. Significantly improved example inputs *.qmc.in.xml.
  • Gaussian based trial wavefunctions now supported by structure of arrays implementation (ENABLE_SOA=1). A full reimplementation that will also support gaussians in periodic boundary conditions, e.g. from pyscf, is in progress.
  • Initialization of multideterminant wavefunctions improved for faster startup and lower memory usage. In practice this significantly raises the usable maximum number of determinants.
  • Maximum CPU time setting (maxcpusecs): QMC drivers will not start a new block if there is not enough estimated time remaining to complete the next block and gracefully shut down.
  • Homogeneous electron gas wavefunction support and tests.
  • New command line verbosity command line flag -verbosity. Output of QMCPACK will be overhauled over the next few releases to support low, high, and debug options, and also to significantly improve readability and utility.
  • Bugfix: Umrigar drift diffusion term is now consistent with the Umrigar small time step error algorithm with complex wavefunctions.
  • Bugfix: Momentum distribution is now correctly weighted and also correctly signed for twist averaging.
  • Renamed performance tests with atom and electron count.
  • Removed support for "buffering" of non-local pseudopotential wavefunction components during optimization (useBuffer setting) to reduce memory usage and for simplicity.
  • doxygen documentation for developer-level documentation of the code and file structure. Produced via make in qmcpack/doxygen. HTML currently published at http://docs.qmcpack.org/doxygen/doxy/
  • Many minor bug fixes and improved tests.

NEXUS

  • Improved postprocessing support for Quantum Espresso.
  • Various minor bug fixes.

Known issues and limitations

  • Documentation, examples and tutorials are not yet consistent with the updated converter convert4qmc.
  • Core functionality is largely compatible with ENABLE_SOA but some specialized wavefunctions and observables are not.
  • Use of GNU compilers with glibc 2.23 builds will crash due to a bug in libmvec of glibc. The glibc version can be verified by "ldd --version".

QMCPACK Release v3.2.0 – 2017-09-21

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

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

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).