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Corrected force-switch manual section
[alexxy/gromacs.git]
/
src
/
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
2015-02-12
Berk Hess
Re-fixed PME bug with high OpenMP thread count
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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
Avoid near-silent generation of zero energies
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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
2015-01-15
Berk Hess
Fix allocation issue with VV integrator
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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
2014-12-10
Szilard Pall
Fix nstep command line override print
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commitdiff
2014-12-09
Berk Hess
Fix recent bug with trilinic 1D DD
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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
2014-11-26
Ake Sandgren
Fix problem with mixed affinity mask on different nodes.
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commitdiff
2014-11-26
Berk Hess
Fixed triclinic 1xNx1 domain decomposition
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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
2014-11-24
David van der Spoel
Added warnings for ewald-geometry and surface-epsilon
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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
2014-10-17
Mark Abraham
Extend gmock to turn off socket listener
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commitdiff
2014-10-13
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2014-10-07
Berk Hess
Fixes issue with vsiten and Verlet buffers
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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...
tree
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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
Berk Hess
Avoid PME tuning decreasing rcoulomb
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commitdiff
2014-09-29
Roland Schulz
Merge release-4-6 into release-5-0
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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
2014-09-22
Roland Schulz
Fix message about incorrect usage of dihedral type 9
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commitdiff
2014-09-18
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2014-09-18
Roland Schulz
Fix double linkage for tests
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commitdiff
2014-09-17
Roland Schulz
Fix shared libs for Mingw
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commitdiff
2014-09-16
Roland Schulz
Fix warnings for ICC 15
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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
Szilárd Páll
Fix malformed CUDA version macro check
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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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commitdiff
2014-09-05
Roland Schulz
Fix build for external boost 1.56.0
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commitdiff
2014-09-04
Erik Lindahl
K-computer specific modifications
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commitdiff
2014-09-04
Christoph Junghans
cmake: missing quote
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commitdiff
2014-09-03
Roland Schulz
Fix MingW build
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commitdiff
2014-09-03
Erik Lindahl
Fixed sc_power==48 crash in single precision
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commitdiff
2014-09-03
Mark Abraham
Fix mis-use of fabs in LAPACK
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commitdiff
2014-09-03
Roland Schulz
Fix that TNG tests were not run
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commitdiff
2014-09-03
Erik Lindahl
Fixed preprocessor error for AVX_128_FMA simd
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commitdiff
2014-09-02
Erik Lindahl
Fix formatting of fatal errors in g_bar
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commitdiff
2014-09-02
Roland Schulz
Fix PRINT_ALLOC_KB output
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commitdiff
2014-09-02
Magnus Lundborg
TNG Fix for GMX_DOUBLE builds and where ZLIB is not...
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commitdiff
2014-09-02
Magnus Lundborg
Fix data block length when uncompressing TNG data.
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commitdiff
2014-09-01
Magnus Lundborg
TNG: Handle large files on 32 bit systems.
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commitdiff
2014-09-01
Justin Lemkul
Updated x-axis label for g_wham.
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commitdiff
2014-09-01
Magnus Lundborg
When writing TNG include file closing in wallcycle.
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commitdiff
2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-09-01
Mark Abraham
Fixes and updates to BlueGene/Q support
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commitdiff
2014-09-01
Mark Abraham
Merge branch release-4-6 into release-5-0
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commitdiff
2014-09-01
Mark Abraham
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-08-31
Erik Lindahl
Added negative zero preprocessor constants
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commitdiff
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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commitdiff
2014-08-29
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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commitdiff
2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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commitdiff
2014-08-24
Berk Hess
Initialize unused velocity constraint components
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commitdiff
2014-08-22
Mark Abraham
Fix zlib usage with TNG
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commitdiff
2014-08-21
Magnus Lundborg
Fixed TNG memory alignment problem and reset pointers.
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commitdiff
2014-08-20
Erik Lindahl
Add _GNU_SOURCE=1 to find clone() with PGI
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commitdiff
2014-08-20
Roland Schulz
Change error to warning for missing OMP_NUM_THREADS
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commitdiff
2014-08-20
Erik Lindahl
Fix matrix pointer dereference bug in update.c
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commitdiff
2014-08-20
Erik Lindahl
Enable SIMD register calling convention with gmx_simdcall
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commitdiff
2014-08-20
Erik Lindahl
Add cycle counters for 64-bit ARM
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commitdiff
2014-08-17
Erik Lindahl
Fix Portland compiler warnings
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