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4.5.6

100%

71 issues   (71 closed — 0 open)

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Estimated time 11.80 hours
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70/70
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1/1
Related issues
Bug #429: PME problem on BG/P
Bug #593: trjcat should release the memory again after checking the first frame of all files.
Bug #597: dihedral restraint implementation and documentation
Bug #602: trjconv -sub does not write last frame
Bug #613: REMD with distance restrance
Bug #622: strange xpm output of g_rmsdist (version 4.5.2)
Bug #682: Gromacs 4.5.3 fails to compile on ppc
Bug #690: options program needs to be built by default
Bug #695: replica exchange can occur when energies are not current
Bug #700: Insufficient checks for input parameters related to wall options
Bug #743: Angular momentum removal incorrect
Bug #744: Charge groups and termini with pdb2gmx
Bug #751: PV calculation in mdebin.c
Bug #754: symbol collision between tools/do_dssp.c and tools/gmx_wheel.c (part of libgmxana)
Bug #757: GPU does not detect correct starting temperature
Bug #759: Energy term names stored incorrectly
Bug #775: Possible comment wrong in do_update_bd()
Bug #781: Reading .g96 trajectories is broken
Bug #785: Entropy calculation using g_anaeig
Bug #800: pdb2gmx creates additional incorrect cmap entries
Bug #801: REMD fails to initialize, displaying wrong init_step+nsteps
Bug #803: REMD
Bug #809: memory error in mk_graph_ilist for partial waters
Bug #821: segv of mdrun -multi -cpi
Bug #822: g_hbond infinite loop without pbc
Bug #825: pull constraining not functional
Bug #829: Excessive DD stats output to log
Bug #830: do_dssp 4.5.5 segmentation fault (introduced by fixing bug #754)
Bug #833: NUMA should probably not be used under Cygwin
Bug #840: Blue Gene library issue
Bug #841: Blue Gene kernel signal 11
Bug #844: pull constraint periodicity consistency check incorrect
Bug #848: tpbconv generates seg fault when stripping tpr file
Bug #850: Some types of selections don't work correctly when compiled in double precision
Bug #855: g_tune_pme produces an excessive amount of backup files if free energy is active
Bug #858: g_tune_pme crashes with 16 cpus
Bug #870: g_anaeig -extr incorrect extremes
Bug #872: Precedence error in gmx_mindist.c leads to omitted output in atm-pair (-o) file for g_mindist
Bug #881: Center of mass motion removal on part of the system incorrect
Bug #885: Multiple chains with charmm27 force field: Unknown cmap torsion between atoms
Bug #888: Version info generation
Bug #896: CHARMM atom naming in g_helix
Bug #901: Dispersion correction incorrect with energy minimization
Bug #916: PDB information not accessible in selections
Bug #918: A possible bug to gmx_rdf.c
Bug #919: Issue with sfactor.dat and sfactor.c
Bug #924: fatal error on mdrun start if file locking not supported
Bug #925: initial center of mass motion removal incorrect with multiple groups
Bug #926: Kernel010 in Single precision on Windows crashes with Segfault
Bug #931: MPI parallelization of fft5d.c
Bug #939: mdrun -cpi initializes SD and pressure coupling incorrectly
Bug #944: Double precision is broken on big-endian floating point systems with cmake
Bug #946: Gromacs internal FFT (fftpack) is incorrect for vector length which are multiples of 12
Bug #954: calc_fluctuation_props output
Bug #955: g_hbond -contact yields 0 contacts
Bug #959: Issue with nonhomogeneous boundaries and domain decomposition
Bug #960: g_hbond normalizes the hbon-contact cross-correlation wrong in Luzar-Chandler analysis
Bug #961: SHAKE errors are reposrted incorrectly and may occationally go unnoticed
Bug #962: segv/hang of EM with foreign lambda's
Bug #967: g_hbond -contact -hbm creashes
Bug #968: Memory error with complex boolean selections
Bug #972: g_hbond crashes with openmp and -ac
Bug #997: vsite_params invalid stack memory usage
Bug #1003: Problems with energies in mdrun_d -rerun simulation
Bug #1004: Memory leaks in trajectory I/O proportional to size of the trajectory
Bug #1005: Inaccurate insolidangle selections near poles (z axis)
Bug #1006: Incorrect selections with numeric or position variables that are used multiple times
Bug #1007: g_select deals poorly with 4-character atom names (generated by pdb2gmx)
Bug #1011: Pulp Fiction quote is incorrect
Bug #1014: g_dist, converted tpr from tpbconv and custom index file
Task #943: Commonly used headers should not include windows.h