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Version 5.0.6
[alexxy/gromacs.git]
/
src
/
gromacs
/
2015-07-19
Mark Abraham
Update advice about grompp -t
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commitdiff
2015-07-17
Carlo Camilloni
Fixed gmx sasa output residue numbering
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commitdiff
2015-07-08
Mark Abraham
Give bTypePerturbed a valid initial value
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commitdiff
2015-07-08
Mark Abraham
Fix grompp .edr IO estimate for free-energy calcs
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commitdiff
2015-07-08
Roland Schulz
Merge release-4-6 into release-5-0
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commitdiff
2015-07-04
Teemu Murtola
Fix copy-paste bug in gmx distance
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commitdiff
2015-06-29
Erik Lindahl
Fix bugs in gmx dos
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commitdiff
2015-06-29
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2015-06-29
Erik Lindahl
Fix bug removing multiple dihedrals in main rtp entries
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commitdiff
2015-06-26
Berk Hess
Fixed Verlet buffer issue with 2-wide SIMD
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commitdiff
2015-06-26
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2015-06-24
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2015-06-24
Erik Lindahl
Avoid accessing hackblocks for x2top
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commitdiff
2015-06-23
Erik Lindahl
Removed buggy -smooth hack in hbond module
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commitdiff
2015-06-22
Erik Lindahl
Use MPI_THREAD_FUNNELED when available
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commitdiff
2015-06-22
Erik Lindahl
Fix segfault in random access XTC searching
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commitdiff
2015-06-22
Erik Lindahl
Fix argument order error for g_rmsdist
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commitdiff
2015-06-22
Erik Lindahl
Fix gro errors with PDB insertion codes
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commitdiff
2015-06-20
Erik Lindahl
Updated docs for g_gyrate
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commitdiff
2015-06-20
Erik Lindahl
Fix potential buffer overflow in pdb2gmx
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commitdiff
2015-06-20
Erik Lindahl
Disallow infinite epsilon with PME or GB.
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commitdiff
2015-06-20
Erik Lindahl
Remove GMX_MAX_MPI_THREADS
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commitdiff
2015-06-20
Erik Lindahl
Fix reproducibility bug in fft5d
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commitdiff
2015-06-19
Erik Lindahl
Fix incorrect shift with g_density -center
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commitdiff
2015-06-16
Mark Abraham
Fix pairs_nb not recognized as part of moleculetype
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commitdiff
2015-06-11
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
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commitdiff
2015-06-09
Mark Abraham
Document limitations of trjconv -dump
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commitdiff
2015-06-09
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2015-06-06
Roland Schulz
Use stat to check that paths are equivalent
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commitdiff
2015-05-30
Roland Schulz
Work-around for ICC 15 on Phi
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commitdiff
2015-05-26
Mark Abraham
Fix use of hard-coded temporary filename
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commitdiff
2015-05-23
Mark Abraham
Fix misuse of gmx_simd_check_and_reset_overflow
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commitdiff
2015-05-22
Teemu Murtola
Avoid crash with empty reference for 'same as' selection
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commitdiff
2015-05-20
Teemu Murtola
Fix handling of real-valued 'to' selection ranges
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commitdiff
2015-05-15
Szilard Pall
Assert the size of non-bonded GPU work units
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commitdiff
2015-05-14
Szilard Pall
Merge release-4-6 into release-5-0
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commitdiff
2015-05-13
Berk Hess
Fix segv in g_covar
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commitdiff
2015-05-12
Mark Abraham
Fix uninitialized fields in grompp t_state
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commitdiff
2015-05-06
Mark Abraham
Fixed recently-introduced couple-lambda warning message
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commitdiff
2015-05-06
Szilárd Páll
Merge "Merge release-4-6 into release-5-0" into release-5-0
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commitdiff
2015-05-05
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2015-05-05
Teemu Murtola
Avoid rounding errors affecting results in one test
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commitdiff
2015-05-05
Justin Lemkul
Fix for trjconv preserving box dimensions.
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commitdiff
2015-04-30
Olivier Fisette
Fix error handling in gmx_tmpnam
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commitdiff
2015-04-28
Berk Hess
Re-enabled FMA for AVX-128-FMA
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commitdiff
2015-04-17
Berk Hess
Correct -ntmpi auto for intel nehalem and older
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commitdiff
2015-04-09
David van der Spoel
Clarified comments for time-dependent electric fields.
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commitdiff
2015-04-08
David van der Spoel
Fixed incorrect output of gb_algorith as sa_algorithm.
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commitdiff
2015-03-19
Mark Abraham
Made error message more generic
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commitdiff
2015-03-05
Mark Abraham
Fix Andersen thermostats
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commitdiff
2015-02-14
Erik Marklund
gmx hbond no longer removes PBC when none is present
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commitdiff
2015-02-12
Roland Schulz
Merge release-4-6 into release-5-0
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commitdiff
2015-02-04
Berk Hess
Correct CUDA kernel energy flag
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commitdiff
2015-02-02
Mark Abraham
Fix use of simd.h
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commitdiff
2015-01-21
Berk Hess
Corrected RDTSCP warning text
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commitdiff
2015-01-14
Mark Abraham
Fix and suppress warnings on BlueGene/Q
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commitdiff
2015-01-08
Mark Abraham
Handle ivec* correctly in DD error message
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commitdiff
2014-12-22
Berk Hess
Fixed pbc=xy + 2 walls + Verlet scheme
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commitdiff
2014-12-22
Berk Hess
Fix bug FE + GPU + 2/3D domain decomposition
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commitdiff
2014-12-15
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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commitdiff
2014-12-11
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2014-12-11
Berk Hess
Added grompp error for pulling to negative distance
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commitdiff
2014-12-09
Carsten Kutzner
Make tune_pme understand the "-nsteps" option. Fixes...
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commitdiff
2014-12-08
Berk Hess
Fixed pull coord init with rate!=0, t_start!=0
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commitdiff
2014-12-08
Mark Abraham
Fix group-scheme bug with changing LJ parameters in FE
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commitdiff
2014-12-08
Berk Hess
Added PBC note to comm-mode=angular warning
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commitdiff
2014-12-05
Berk Hess
Clarified grompp pull error messages
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commitdiff
2014-12-05
Berk Hess
Avoid race on dvdl with Verlet+OpenMP+LINCS+FE+VV
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commitdiff
2014-12-01
Berk Hess
Added warning for unnecessary soft-core
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commitdiff
2014-11-27
Mark Abraham
Remove use of interaction_mask_indices on BG/Q
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commitdiff
2014-11-27
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2014-11-25
Berk Hess
Fixed twin-range + freeze + constraints
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commitdiff
2014-11-24
Berk Hess
Avoid NaN in rlist buffer calculation
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commitdiff
2014-11-24
Magnus Lundborg
When writing TNG the input must contain molecule data.
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commitdiff
2014-11-12
Berk Hess
Corrected parameter for sorting on search grid
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commitdiff
2014-11-12
Berk Hess
Fix DD bonded interaction range print
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commitdiff
2014-11-12
Carsten Kutzner
Updated some .mdp file variables to use "-" instead...
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commitdiff
2014-10-29
Teemu Murtola
Improve analysis nbsearch grid mapping
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commitdiff
2014-10-28
Teemu Murtola
Avoid common.h inclusion in CUDA code
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commitdiff
2014-10-20
Berk Hess
Removed f_novirsum reduction in Verlet scheme
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commitdiff
2014-10-20
Carsten Kutzner
Fix order of ED/swap blocks during checkpoint reading.
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commitdiff
2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2014-10-06
Mark Abraham
Fix trjconv -split not closing files
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commitdiff
2014-10-01
Carsten Kutzner
Allow gmx tune_pme to skip the check for command-line...
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commitdiff
2014-09-30
Szilard Pall
Fix incorrect LJ cut-off with GPU + PME tuning
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commitdiff
2014-09-30
Berk Hess
Avoid DLB with overloaded PME ranks
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commitdiff
2014-09-30
Berk Hess
Added GPU local wait to load balancing
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commitdiff
2014-09-30
Erik Lindahl
Avoid using function calls in OpenMP directives
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commitdiff
2014-09-29
Berk Hess
Domain decomposition now checks the rlist buffer
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commitdiff
2014-09-29
Berk Hess
SIMD acceleration for RB dihedrals
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commitdiff
2014-09-29
Mark Abraham
Merge "Merge release-4-6 into release-5-0" into release-5-0
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commitdiff
2014-09-29
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-09-29
Berk Hess
Fix calc_grid avoiding PME grid factor 84
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commitdiff
2014-09-26
Szilárd Páll
Fix incorrect assertion statement
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commitdiff
2014-09-23
David van der Spoel
Fixes potential bug in neighborsearching.
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commitdiff
2014-09-18
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2014-09-17
Roland Schulz
Fix shared libs for Mingw
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commitdiff
2014-09-11
Erik Lindahl
Enable static anon namespace workaround on pathscale
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commitdiff
2014-09-09
Berk Hess
Fixed DD state collection issue
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commitdiff
2014-09-08
Berk Hess
Check for implicit solvent + Verlet scheme
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