DFTB+ Release 18.2

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sourceSource code of the software with regression tests
executables
(x86_64/Linux)

Precompiled executables for x86_64 (64 bit) architecture with Linux operating system.
Use the OMP_NUM_THREADS environment variable to contol the number of threads used by the binaries.

Note: the executables only support OpenMP parallelism. Depending on your hardware, you may obtain substantial benefits from compiling with MPI parallelism.

Compilation

See the INSTALL.rst file in the source for compilation instructions.

This release had been successfully compiled and tested by the developers on the following architectures:

MachineSystemCompilersMPINumerical librariesNotes
x86_64LinuxIntel Fortran/C 16.0MPICH 1.5MKL 2016, ARPACK96
x86_64LinuxIntel Fortran/C 17.0MPICH 3.2MKL 2017, ARPACK96
x86_64LinuxGNU Fortran/C 5.3OpenMPI 2.1ScaLAPACK 2.02, LAPACK 3.6.0, OpenBLAS 0.2.18, ARPACK96GNU1
x86_64LinuxGNU Fortran/C 7.1OpenMPI 2.1ScaLAPACK 2.02, LAPACK 3.6.0, OpenBLAS 0.2.18, ARPACK96
x86_64LinuxNAG 6.1 / GCC 5.4OpenMPI 2.1ScaLAPACK 2.02, LAPACK 3.8.0, OpenBLAS 0.2.20, ARPACK96
x86_64LinuxPGI Fortran 17.4OpenMPI 2.1

PGI ScaLAPACK, PGI LAPACK/BLAS, ARPACK96

PGI1, PGI2

Notes:

[GNU1] Older GNU compilers (especially versions 4.x) are known to fail to compile this release (due to insufficient implementation of the Fortran 2003 standard).

[PGI1] Older PGI compilers (before 17.4) are known to deliver incorrectly working binaries (due to erroneous implementation of Fortran 2003 features)

[PGI2] If you run DFTB+ with threads, make sure, the stack size limit is not set to unlimited, because PGI's diagonalizer seem to hang for certain matrices in those cases. Setting the stack size explicitely to 8192 (usual default value) seems to solve the problem.

Changes since release 18.1

Added

  • Option for removing translational and rotational degrees of freedom in modes.
  • H5 correction for hydrogen bonds.

Changed

  • Updated parser version to 6.
  • Syntax for H5 and DampedHX corrections for hydrogen bonds unified.

    Fixed

    • Compilation when socket interface disabled.
    • Stress tensor evaluation for 3rd order DFTB.
    • Tollerance keyword typo.
    • Corrected erroneous Lennard-Jones-dispersion for periodic cases (broken since release 1.3)
    • Forces/stresses for dual spin orbit.