SeqQuest Version History (Retired versions)

Recent SeqQuest code version history

• Version 2.60f (Sep07-Mar08)
  • Expanded task-parallelism
  • AM05 functional (spinless only) - AEM
  • Molecular Dynamics matured - RPM
  • parallel-parallel NEB (multi-processor per image) - APT
  • test suites - RPM
  • Bugfixes/patches:

    (a) 2Oct07-PAS - Full Sandia copyright notice inserted

    - no change in code behavior

    (b) 16Nov07-PAS - parallel NEB error fixed (born 2.60)

    - crashed input of parallel-NEB with seg-fault

    (c) 10Dec07-PAS - portability issues

    - some compiler/OS portability problems fixed

    (d) 4Jan08-PAS - parallel-parallel NEB problem

    - parallel eigensolves within parallel NEB would crash

    (e) 28Jan08-PAS - parallel file access error

    - if triggered, would cause crash of parallel GGA

    (f) 12Feb08-PAS - index error in nearby function

    - if triggered, very small error in energy on grid

• Version 2.59b (Jul06)
  • NEB updates: features, analysis, documentation - RMV
  • Linear dependence handling: singular value decomposition - RPM
  • Finite Defect Supercell Model - LMCC, sampling, bulk polarization
  • Task-parallel version - faster, but not bigger
  • Bugfixes/patches:

    (a) 17Jul06: tp/pgrid0xc - uninitialized variable (born 2.59/tp)

    Unexpected seg-fault; downstream impact possible but not seen

    (b) 9Apr07: dosdump - update for consistency with post-proc

    No effect in main code; installing Art Edwards' post-proc updates

• Version 2.58b (Feb05)
  • Molecular dynamics - RPM: NVE, Berendsen, scaled temp, Hoover, ...
    MD capability is "beta" code:
    input/output subject to change; Hoover code not fully verified
  • Some improved internal exception/error handling
  • Bugfixes/patches:

    (a) 2Dec04: phantom GGA stress term added for better grid convergence of stress calculation

    computed GGA stress will change, giving better convergence with respect to grid dimensions

    (a) 2Dec04: atom proximity diagnostic check fixed

    - thanks to A.C. Pineda for fixing this error

    (b) 10Feb05: completion status for mpi-NEB fixed

    - uninitialized variable could cause crash

• Version 2.57d (Mar04)
  • Spin-polarized GGA stress implemented (AEM)
  • External applied electric field (with help of JTK)
  • Jost model bulk polarization added to bulk charged defect
  • Step limits (both SCF and geometry) removed
  • Default Broyden history length set to 10 (SCF and geometry).
    - trajectories longer than 10 steps will change
  • Bugfixes/patches:

    (a) 5Feb04: Broyden file+limit history bug fixed (from 2.55)

    - for larger number of steps or larger problem, code would unexpectedly crash in blend, typically with end-of-file error

    (b) 16Feb04: Reduced-symmetry for grid fixed (original)

    - code exited rather than properly reducing symmetry

    (c) 6Mar04: Gap diagnostic in complex calc fixed (from 2.49)

    - if triggered, code crashed OR reported (incorrect) zero gap

    (d) 18Mar04: History file reported incorrect cell-opt energy

    - no downstream impact

• Version 2.56 (Aug03)
  • Internal handling of k-point sampling modified
    (very) small changes in numerics result
  • Spin-polarization added to BLYP (AEM)
  • Timing and big-I/O modules polished (with new output diagnostics)
    default I/O record lengths were changed
  • Cosmetic changes to NEB output
• Version 2.55a (Aug03)
  • Input format change:
    Setup data section now begins with "setup data", changed from "input data"
  • Limited-history, limited-file-size built into Broyden.
  • Limited-history BFGS minimizer installed.
  • Geometry history output for post-processing (e.g. MOLDEN).
  • Altered makefile (simplified machine dependence in "utl")
  • BLYP functional installed (Ann E. Mattsson)
• Version 2.54e (Jan03) - NEB transition state finder
  • NEB transition state finder implemented
  • Trivial MPI by NEB image implemented, Cplant-compatible
  • Small optimization of setup-phase non-local integrals
• Version 2.53h (Oct02) - cell optimization
  • (g) **** error fixed: GGA with left-handed cell vectors
  • cell optimization
  • GGA stress completed
  • cutoff input moved to run phase (from setup phase)