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2018
GROMACS 2018 release
100%
66 issues
(
66 closed
— 0 open)
Issues by
Tracker
Status
Priority
Author
Assignee
Category
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: manual information for dihedral_restraints is out of date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
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