| Summary: | sci-chemistry/gromacs-4.0.5 version bump | ||
|---|---|---|---|
| Product: | Gentoo Linux | Reporter: | Christoph Junghans (RETIRED) <junghans> |
| Component: | New packages | Assignee: | Alexey Shvetsov <alexxy> |
| Status: | RESOLVED FIXED | ||
| Severity: | enhancement | CC: | sci-chemistry |
| Priority: | High | ||
| Version: | unspecified | ||
| Hardware: | All | ||
| OS: | Linux | ||
| URL: | http://www.gromacs.org/ | ||
| Whiteboard: | |||
| Package list: | Runtime testing required: | --- | |
| Bug Depends on: | 260995 | ||
| Bug Blocks: | |||
| Attachments: | Patch for gromacs-4.0.4.ebuild | ||
Created attachment 191208 [details, diff] Patch for gromacs-4.0.4.ebuild Just minor changes: * use configure --docdir option * improve src_text(), but still test is not working http://bugzilla.gromacs.org/show_bug.cgi?id=323 Thanks for contribution! =) |
Gromacs 4.0.5 was released: * Fixed walls with user tables not working in parallel. * Removed spurious wall contributions to the off-diagonal virial components. * Fixed incorrect velocity scaling at the first step of a checkpoint continuation of a simulation ran with -nosum. * Fixed a crash for systems with only tabulated interactions using only one table. * Fixed domain decomposition load imbalance increasing over time for systems with a large imbalance and cell size limitations. * Fixed a bug which could cause QMMM results to be incorrect with QM atoms in charge groups of more than one atom seeing MM atoms over the periodic boundaries. * Made -rerun work with domain decomposition. * Fixed incorrect kinetic energy, virial and pressure with -rerun. * Fixed compile errors when using altivec/VMX with IBM Xlc 10.1 compilers (significantly improved performance).