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4.6.x

Things hoped to fix in release-4-6 branch, but so far no-one has specific plans

100%

29 issues   (29 closed — 0 open)

Issues by
Bug

24/24
Feature

3/3
Task

2/2
Related issues
Bug #727: charge group size warning by grompp
Bug #886: pdb2gmx -cmap needs some mention in manual section 5.6
Bug #1115: Using PME-Switch with Thermodynamic Integration
Bug #1134: gromacs 4.6 GB/SA problem and poor performance
Bug #1184: Affinity setting failed bug
Bug #1215: Interpreting contents of old .tpr files
Bug #1218: vrescale_resamplekin assumes an integer, but an integer isn't always passed
Bug #1233: 4.6.1 output information
Bug #1249: no-PBC no-cutoff is broken with SIMD group kernels in 4.6.1
Bug #1259: gcc-4.6.1 is buggy for AVX_256
Bug #1261: Issue with file appending
Bug #1277: potential-shift and previous switch functions combination is either incompatible or bugged
Bug #1278: Wrong topology update after genbox solvation
Bug #1299: Strange results on GPU
Bug #1352: pull-code constant-force direction gives unexpected error about distance larger than box size
Bug #1383: gromacs 4.6.4 testsute hangs in kernel tests on x86_64 darwin12
Bug #1388: Data race in PME with large prime number of threads
Bug #1406: trjconv -t0 -b leads to frame skipping
Bug #1426: Group cutoff scheme yielding zero Coul-SR for SOL-SOL and tip4p, whereas verlet scheme does not
Bug #1431: rotation/flex-t regressiontest failing on BG/Q
Bug #1460: g_tune_pme scalevdw not working for rcoulomb values smaller than original
Bug #1499: Memory bug in solvate
Bug #1516: g_energy Einstein viscosity output incorrect
Bug #1532: g_current segfaults with -caf option
Feature #1082: Enable multiple thread-MPI threads per GPU and modify the GPU oversubscription warning
Feature #1084: Run-time GPU detection from /dev if CUDA is not installed
Feature #1230: Addition of Mu-x/y/z to .edr file makes it impossible to restart a 4.5.5 run with 4.6.1 unless using -noappend
Task #1039: investigate whether clang 3.0 really is buggy for the 4.6 group kernels
Task #1217: GPU website documentation