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Repository
4.6
100%
104 issues
(
104 closed
— 0 open)
Time tracking
Estimated time
4
.50
hours
Issues by
Tracker
Status
Priority
Author
Assignee
Category
Bug
81/81
Feature
11/11
Task
12/12
Related issues
Bug #571
: test/fix/update cmake builds on BlueGene
Bug #573
: CMake doesn't detect Altivec support
Bug #620
: Total dipole in energy files is incorrect
Bug #740
: Problem related to static/shared libraries and conflicts with FFTW
Bug #767
: electrostatic forces with PME and DD
Bug #797
: bd giving incorrect results, such as a temperature 2x as high as it should be in release-4-5-patches
Bug #798
: SigTerm during file I/O causes gmx_error
Bug #810
: CHARMM cp=0 dihedrals are not ignored
Bug #811
: tutorials
Bug #847
: tpbconv with index file can produce incorrect tpr files
Bug #849
: C++ Compile with MPI fails
Bug #878
: unify GROMACS header printing
Bug #882
: trjconv creates infinite trajectory
Bug #884
: Don't allow mixed-precision appending
Bug #891
: do_dssp no longer complies with dssp input
Bug #893
: g_rmsf group index instead of atom number in output
Bug #898
: broken link in online manual
Bug #900
: crash in OpenMP code.
Bug #910
: g_msd entering infinite loop when analyzing systems with xy periodicity.
Bug #923
: Get rid of the raw SSE assembly kernels
Bug #927
: TPI in 4.6 segfauts
Bug #929
: likely free energy bug in gather_f_bspline
Bug #937
: OpenMP bug with MSVC 2010
Bug #947
: PowerPC invsqrt is never used
Bug #952
: Add license file to cpack distribution
Bug #958
: MPI on Windows
Bug #970
: segfault in tip4pflex test case
Bug #971
: Build fails with cmake double fftw
Bug #977
: Fix cpack source archive generation: Root folder
Bug #978
: Bus error on Mac Os when running g_x2top -quiet -man nroff
Bug #981
: CPU acceleration auto-detection fails with (some?) gcc <=v4.4
Bug #982
: segfault in genion
Bug #984
: valgrind errors in grompp
Bug #993
: Shell code in single precision gives non-reproducible forces
Bug #998
: MSVC AVX flag check isn't working
Bug #1001
: REMD statistics not collected properly any more
Bug #1002
: g_dist lists ndx input as optional but fails if no index file provided
Bug #1008
: mdrun fails when run with FE code and 4.5-generated tpr
Bug #1015
: make install-mdrun broken on release-4.6
Bug #1018
: cmake and gpu acceleration
Bug #1019
: Timing stats broken
Bug #1020
: g_enemat options
Bug #1021
: Building release-4-6 difficult on Mac OS X with recent hardware
Bug #1023
: -mfma4 flag omitted with GMX_ACCELERATION=AVX_128_FMA
Bug #1024
: REMD and Verlet lists
Bug #1034
: Gromacs 4.6 segmentation fault with mdrun
Bug #1037
: CMake detects SSE4.1 but compilation fails
Bug #1038
: CFLAGS are not updated when ACCLERATION is changed
Bug #1041
: mdrun-openmm segmentation fault
Bug #1042
: mdrun de-rails over classic water/0192 with GPU support compiled in, but not active
Bug #1044
: GMXRC alters the contents of the shell's special parameters
Bug #1049
: pick_nbnxn_kernel needs reworking
Bug #1051
: Cuda host compiler with CMake 2.8.10.1
Bug #1052
: g_hbond -dist -ang outputs
Bug #1055
: GPU accleration with CPU acceleration None crashes
Bug #1059
: mdrun with 2 GPU's: some systems run, others segfault without error message.
Bug #1060
: 4.6-beta1 box implodes on GPU
Bug #1062
: System crashing with Acceleration=None and GPU
Bug #1066
: FMA and icc
Bug #1068
: SIMD group kernels don't work on 32bit Windows
Bug #1071
: segfault in grompp with pulling and free-energy (if foreign_lambda empty)
Bug #1074
: AVX256 Double precision fails to build with gcc 4.7.0
Bug #1075
: mdrun doesn't build on non-x86
Bug #1088
: CUDA_TOOLKIT_ROOT_DIR warnings in clean build on non-CUDA-system
Bug #1089
: PP-PME load balancing discards tested fastest setting
Bug #1090
: g_bar isnt compatible with current free energy code in mdrun
Bug #1092
: MSVC AVX nbnxn kernels don't compile
Bug #1093
: MSVC AVX double precision kernel fail tests
Bug #1094
: remove g_dih
Bug #1096
: Make sure CPU Generalized Born interactions work
Bug #1097
: nbnxn pme kernel fails when building 32-bit AVX_256 version on MSVC 2012
Bug #1098
: mdrun randomly hangs for 32-bit builds running on >1 thread on OS X
Bug #1100
: segfault with hybrid GPU-CPU acceleration
Bug #1101
: fix & improve CPU oversubscription handling
Bug #1103
: g_helix refers to nonexistent file
Bug #1113
: Expanded ensemble mdp settings need documentation
Bug #1121
: slow MD with sd integrator and GPU / verlet
Regression tests suite -
Bug #1150
: regressiontests tarball contains incorrectly named directory
Feature #632
: Implementation of periodic improper dihedrals is incomplete
Feature #912
: include list of compiler flags in the binary version information
Feature #913
: include basic hardware information in the log file
Feature #914
: CMake support for architecture-specific optimizations
Feature #994
: Na/NA confusion in g_sas (vdwradii.dat)
Feature #1077
: mdrun should have a feature to report available hardware
Feature #1078
: Improve stderr output
Feature #1080
: Improve CPU pinning of mdrun
Feature #1081
: Single precision is really mixed precision
Feature #1086
: implement the two frequently used thread-pinning strategies
Task #645
: Remove autoconf-related files / port to CMake
Task #815
: update CMake modules with latest version
Task #853
: Fix FAHCORE because it can no longer use -DMPI in CMakeLists.
Task #861
: document hinting of library locations using CMAKE_PREFIX_PATH
Task #922
: enable command-line option checking in tools
Task #974
: Document use of environment variables
Task #992
: Vsite parameters for DNA (AMBER)
Task #1031
: Autoinstall FFTW
Task #1058
: gcc 4.4.something up to at least 4.6.0 can't compile AVX256 kernels
Task #1076
: Gromacs 4.6 needs an updated install guide
Task #1108
: for releases, regenerate shell completion files in scripts directory
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