Project

General

Profile

2018

GROMACS 2018 release

100%

66 issues   (66 closed — 0 open)

Issues by
Bug

49/49
Feature

4/4
Task

13/13
Related issues
Bug #1616: configuration should check that the compiler will work with nvcc
Bug #1814: g_chi Segmentation fault for -maxchi greater than 3
Bug #1822: mdrun writes broken energy group values to .edr file
Bug #1917: Bug in calculation of Distance Restraints energy by gmx energy
Bug #2026: pdb2gmx says it reads multiple *.c.tdb but that is not honored
Bug #2027: pdb2gmx will read in multiple .rtp files but then when trying to add terminal patches it will not find anything from the additional .rtp file for the C-terminus
Bug #2028: hdb file can't handle empty lines
Bug #2032: Nose-Hoover multiple time stepping issue
Bug #2038: manual information for dihedral_restraints is out of date
Bug #2043: gmx msd with -mol and -rmcomm causes segmentation fault
Bug #2051: gmxTestCXX11 can fail because of linker issue
Bug #2067: mdrun ignores GPUs being requested if detection fails or is skipped
Bug #2087: GROMACS does not compile with MPI since a34f8680173ed297635fbe360a62c972f1bd44dd
Bug #2088: affinity setting code issues spurious warning notes
Bug #2098: NVML linking fails
Bug #2100: link error with clang
Bug #2143: Pull group 0 shows up in logs, states one more group than actually exists
Bug #2148: gmx solvate crashing or leaving gaps for hexagonal solvent box
Bug #2153: No check on first command line argument being an option
Bug #2156: EwaldUnitTests fail on current master using -DGMX_DOUBLE=ON
Bug #2164: SIMD sqrt in double-precision build does not work correctly
Bug #2177: tip4p_continue fails with -ntomp 8 -nt 8
Bug #2179: Regression resulting from 5b88d3c18 Remove state duplication in serial runs
Bug #2184: make install-guide fails
Bug #2187: segfault in trjconv for tpr/trr -> tng
Bug #2197: Regression (mdrun segfault) after 1ecd43b0034
Bug #2209: SIMD module does not compile on ARM in debug mode
Bug #2234: PME solving test missing reference data failures on various configurations
Bug #2237: posres grompp run requires restraints.gro file
Bug #2257: Vsites not constructed for inital decomposition with threads
Bug #2258: grompp writes mdout.mdp with invalid electric field options
Bug #2261: ARM post-submit SIMD sqrt/invsqrt test failure
Bug #2262: ARM post-submit SIMD ambiguous double functions test failure
Bug #2265: cppcheck CUDA + allocator.h compareBoolExpressionWithInt false positive
Bug #2273: CUDA CC 2.0 issue
Bug #2276: warnings from CUDA system headers with CUDA 9.0
Bug #2303: PME GPU opt-in mixed mode is broken with PME tuning
Bug #2312: GROMACS-2018 beta-1 does not compile in double with AVX_512
Bug #2316: Previously OK parallel PME run crashes since 69470f
Bug #2317: Incorrect warning about PME ranks during cpt restart
Bug #2319: Affinity setting fails when only starting a single thread
Bug #2325: avx512 double precision simd failure
Bug #2335: with Intel compiler, SIMD exp test fails in double+release
Bug #2340: avx512fma test code warning with icpc
Bug #2352: Unit test failures on Knights landing with Intel compiler
Bug #2357: GMX_GPU=no doesn't work if initially set to auto
Bug #2364: g_membed not working on gromacs 2018
Bug #2369: OpenCL builds are broken on Mac OS
Bug #2372: gpuAccelerationOfNonbondedIsUseful() prints warning twice
Feature #2036: gmx solvate should work with molecules
Feature #2108: Please remove new annoying 'note' in Gromacs
Feature #2116: Intel compilers 16 + gcc 5 incompatilibity
Feature #2272: pdb2gmx does not accept tips3p as a water model
Task #653: Extend options module for use in the selection engine
Task #1644: eliminate md_print_info/warn code-duplication
Task #1847: improve means to specify C++ std library in CMake
Task #1908: remove external dependencies that are sometimes problematic
Task #2012: Bump required version numbers of infrastructure for 2018
Task #2102: decide future of xlc+power support
Task #2123: Use RAII for file-static data
Task #2124: PME GPU user interface suggestions
Task #2134: assess whether Jenkins is testing multi-rank runs appropriately
Task #2135: check non-Jenkins compilers work
Task #2202: stop using cute abbreviations in help files
Task #2253: reword or remove the CPU-GPU load imbalance note
Task #2296: tuning single-rank PME GPU scheduling