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4.5.6
100%
71 issues
(
71 closed
— 0 open)
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11
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Bug
70/70
Task
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
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