Fixes where mdrun could behave incorrectly¶
Fixed mdrun with separate PME ranks hanging upon exit¶
A recent fix for another issue led to mdrun hanging while communicating with PME ranks to coordinate end-of-run performance statistics.
Fixed handling of previous virials with md-vv integrator¶
These quantities get written to checkpoint files only for the Trotter pressure-coupling integrators that need them, but they were being copied in do_md for all Trotter integrators. This meant that an appending restart of md-vv plus nose-hoover plus no pressure coupling truncated off a correct edr frame and wrote one with zero virial and wrong pressure. And in the same case, a no-append restart writes a duplicate frame that does not agree with the one written before termination.
Fixed an incorrect check that nstlog != 0 for expanded ensembles¶
The original version was accidentally reversed, causing it to fail when nstlog was not equal to 0.
Fixes for gmx tools¶
Fixed gmx tune_pme detection of GPU support¶
Fixed spacing in gmx tune_pme call to thread-MPI mdrun¶
Fixed minor issues in gmx traj -av -af¶
Made the description of the xvg y-axis more useful. Also works for
option -af.
Removed rogue printing to xvg file in gmx mindist¶
gmx mindist -xvg none is now adhered to, and printing is preceded by
a comment.
Fixed bug in gmx solvate -shell if it yielded 0 SOL.¶
In the transition from genbox to solvate, some incorrect logic was introduced.
Corrected output of gmx do_dssp -sc¶
This code has always written a probability, and not a percentage, so fixed the label. It still fits within the expected 8-character field.
Improved documentation¶
Made several minor improvements to documentation and messages to users¶
Removed documentation of unimplemented gmx trjconv -clustercenter.
Introduced system preparation section to user guide, to create somewhere to document the use and limitations of vdwradii.dat. Enchanced documentation of solvate and insert-molecules, similarly.
Documented that we now support AMD GCN on Mesa/LLVM¶
AMD GPUs using Mesa 17.0+ and LLVM 4.0+ run GROMACS using OpenCL.
Documented running Clang static analyzer manually¶
Portability enhancements¶
Enabled avx512 in the GROMACS FFTW build only if the compiler supports it¶
Enabling avx512 requires GCC 4.9 or newer or Clang 3.9 or newer. Since
we support compilers older than those, we can not afford to enable
avx512 in GMX_BUILD_OWN_FFTW=on unconditionally.
Worked around false positives in SIMD test from bug in xlc 13.1.5¶
atan2(0,0) should return 0.0, which the GROMACS simd implementation does. However, since at least one compiler produces -nan for the standard library version it’s better to compare with the known correct value rather than calling std:atan2(0,0).
Fixed compile with icc of GMX_SIMD=None¶
ICC defines invsqrt in math.h