Revisions of gromacs

Yuchen Lin's avatar Yuchen Lin (maxlin_factory) accepted request 885548 from Bernhard Wiedemann's avatar Bernhard Wiedemann (bmwiedemann) (revision 2)
- Increase default disk size from 3 to 6GB in _constraints file

- - version bump to 2019.6 details here:
  http://manual.gromacs.org/documentation/2019.6/release-notes/2019/2019.6.html
  Hightlights:
  - Actually fix PME forces with FE without perturbed q/LJ
  - Avoid overzealous program abort with orientation restraints
  - Calculate Coulomb and LJ reciprocal terms in rerun
  - Added check for inconsistent input of distance restraint labels in gmx disre.
  - Fix compiler errors with Intel compiler
  - Avoid cryptic GPU detection errors when devices are unavailable or out of memory

- version bump to 2019.5 details here:
  http://manual.gromacs.org/documentation/2019.5/release-notes/2019/2019.5.html
  Hightlights:
  - Fix use of uninitialized data on PME only ranks
  - Fix out of range memory access with free-energy calculations
  - Fix error with intermolecular interactions and domain decomposition
  - Fix issues with AWH with pull-geometry ‘direction’ to be periodic
  - Remove assertion failure with AWH when not using the initial stage
  - Fix dihedral angle calculation near 180 degree boundary
  - Remove problematic output of gmx angle tool
  - Check that libhwloc headers and runtime match
  - Fix .gro file formatting with large boxes
  - Fix duplicate PDB CONECT record output

- version bump to 2019.4 details here:
  http://manual.gromacs.org/documentation/2019.4/release-notes/2019/2019.4.html
  Hightlights:
  - Fix incorrect pressure when atoms in CMAP cross a box boundary
Wolfgang Engel's avatar Wolfgang Engel (bigironman) committed (revision 1)
osc copypac from project:openSUSE:Leap:15.2 package:gromacs revision:22, using expand
Displaying all 2 revisions
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