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alexxy/gromacs.git
2013-05-27
Szilard Pall
minor function argument cleanup
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2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
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2013-05-26
Michael Shirts
Fix of memory leak
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2013-05-25
Mark Abraham
Make FFT detection quieter when nothing is changing
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2013-05-24
Sander Pronk
Fixed a potential race condition in tMPI_Thread_create()
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2013-05-22
Mark Abraham
Clarify g_gyrate -h
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2013-05-22
Mark Abraham
Fix g_chi -omega
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2013-05-22
Pedro Lacerda
Fix genion -nq and -pq when using -neutral
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2013-05-21
Mark Abraham
Updated grompp cut-off and PME-Switch checks
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2013-05-21
P S Lacerda
Fix -neutral option in genion
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2013-05-21
Michael Shirts
Fixed problem with bond constraint dhdl being left out
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2013-05-21
Erik Lindahl
Fujitsu Sparc64 acceleration and general fixes for...
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2013-05-21
Sander Pronk
New version of thread_mpi with many minor enhancements
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2013-05-21
Mark Abraham
Hack compiler flags to silence warnings on gcc 4.8
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2013-05-17
Mark Abraham
Introduce fatal error for GB with FE
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2013-05-16
Justin Lemkul
Fixed g_sgangle legends.
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2013-05-16
Carsten Kutzner
Choose the PBC image of each rotation group atom depending
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2013-05-15
Christoph Junghans
Merge "fixed incorrect scaling of cos-acceleration...
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2013-05-10
Sander Pronk
Merge "Fixing handling of perturbation mass changes...
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2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
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2013-05-10
Mark Abraham
Merge "improve build with OpenMM, still not 100% fixed...
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2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
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2013-05-10
Christoph Junghans
improve build with OpenMM, still not 100% fixed
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2013-05-08
Berk Hess
fixed incorrect scaling of cos-acceleration viscosity
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2013-05-08
Michael Shirts
fixing rerun with free energy + .xtc or .gro
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2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
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2013-05-02
David van der...
Fixes #1238 g_hydorder does not call set_pbc.
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2013-04-30
Michael Shirts
Fixing handling of perturbation mass changes.
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2013-04-29
Magnus Lundborg
Fixes "Function type U-B not implemented in ip_pert."
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2013-04-29
Carsten Kutzner
Evaluate enforced rotation potenial with Verlet, fixes...
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2013-04-29
Mark Abraham
Merge "Update linking to MKL and document same" into...
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2013-04-29
Mark Abraham
Merge "general SIMD acceleration for angles+dihedrals...
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2013-04-29
Mark Abraham
Merge "PME load balancing now checks for PME grid restr...
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2013-04-29
Berk Hess
general SIMD acceleration for angles+dihedrals
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2013-04-29
Mark Abraham
Merge "Fixing a problem with dh/dl 1-4 interactions...
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2013-04-26
Mark Abraham
Merge "CUDA PME kernels with analytical Ewald correctio...
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2013-04-26
Berk Hess
PME load balancing now checks for PME grid restrictions
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2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
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2013-04-26
Michael Shirts
Fixing a problem with dh/dl 1-4 interactions
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2013-04-26
Mark Abraham
Update linking to MKL and document same
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2013-04-26
Christoph Junghans
Merge "v-rescale works with tau-t >= 0" into release-4-6
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2013-04-25
Mark Abraham
Merge "Merge branch 'release-4-5-patches'" into release-4-6
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2013-04-22
Mark Abraham
Merge "Use git snapshots of the tests if are on git...
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2013-04-19
Mark Abraham
v-rescale works with tau-t >= 0
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2013-04-19
Teemu Murtola
Merge branch 'release-4-5-patches'
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2013-04-18
Berk Hess
changed mdrun -nsteps to gmx_large_int_t
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2013-04-17
Szilard Pall
CUDA PME kernels with analytical Ewald correction
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2013-04-16
Christoph Junghans
Use git snapshots of the tests if are on git
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2013-04-16
David van der...
Merge "corrected grompp rvdw charge-group radii check...
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2013-04-13
David van der...
Merge "added mdrun check for Verlet+perturbed atoms...
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2013-04-12
Berk Hess
improved load balancing with Verlet cut-off scheme
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2013-04-12
Mark Abraham
Merge "removed x86 specifics from nbnxn SIMD kernels...
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2013-04-12
Mark Abraham
Merge "corrected log file wall time breakdown" into...
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2013-04-12
Mark Abraham
Merge "made PME work with a mix of 1 and more threads...
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2013-04-10
Teemu Murtola
Fix another bug in selection subexpression handling.
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2013-04-10
Teemu Murtola
Fix bug in selection subexpression handling.
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2013-04-10
Teemu Murtola
Merge "Merge release-4-5-patches into release-4-6"...
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2013-03-29
Christoph Junghans
Merge "Added install guide section for BLAS/LAPACK...
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2013-03-27
Berk Hess
removed x86 specifics from nbnxn SIMD kernels
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2013-03-27
Berk Hess
corrected log file wall time breakdown
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2013-03-26
Roland Schulz
Merge release-4-5-patches into release-4-6
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2013-03-21
Berk Hess
made PME work with a mix of 1 and more threads
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2013-03-19
Christoph Junghans
Merge "Essential dynamics: fixed legend in ED .xvg...
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2013-03-14
Berk Hess
corrected grompp rvdw charge-group radii check
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2013-03-12
Mark Abraham
Merge "fix broken things in mkhtml" into release-4-6
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2013-03-11
Mark Abraham
Added install guide section for BLAS/LAPACK
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2013-03-11
Mark Abraham
Merge "Fixes linkage with FFTW + MKL for BLAS/LAPACK...
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2013-03-08
Carsten Kutzner
Essential dynamics: fixed legend in ED .xvg output...
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2013-03-07
David van der...
Fixes #1183 PBC bug in g_mindist
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2013-03-06
Roland Schulz
Merge "fixed PME time print with -ntomp_pme != -ntomp...
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2013-03-05
Mark Abraham
New patch release 4.6.1
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2013-03-05
Mark Abraham
Fix automated regression testing GMXLIB value
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2013-03-05
Berk Hess
fixed bug with DD cut-off check and PME DLB
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2013-03-05
Mark Abraham
Fix regressiontests automated download
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2013-03-05
Berk Hess
fixed recent bug with sorting atoms for GPUs
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2013-03-05
Mark Abraham
Update shell completions
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2013-03-05
Mark Abraham
Update outdated admin things
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2013-03-05
Roland Schulz
Fixes linkage with FFTW + MKL for BLAS/LAPACK
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2013-03-05
Justin Lemkul
Fixes for install guide page.
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2013-03-05
Mark Abraham
Updated install guide
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2013-03-05
Mark Abraham
Warn if X11 was not found and the user wanted it
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2013-03-05
Mark Abraham
fix broken things in mkhtml
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2013-03-02
Christoph Junghans
Merge "Uncrustified code changes since 4.6" into releas...
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2013-02-28
Peter Kasson
Declaration-definition consistency nbxn_cuda_wait_gpu.
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2013-02-26
Berk Hess
fixed PME time print with -ntomp_pme != -ntomp
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2013-02-26
Mark Abraham
Uncrustified code changes since 4.6
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2013-02-25
Michael Shirts
fix imcompatibility with tpr vers<64 with free energy...
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2013-02-20
Berk Hess
added mdrun check for Verlet+perturbed atoms
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2013-02-20
Christoph Junghans
Bump shared object version to 8
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2013-02-20
Berk Hess
fixed issues with FEP soft-core and cut-off's
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2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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2013-02-18
Berk Hess
fixed GPU particle gridding performance issue
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2013-02-18
Carsten Kutzner
Made g_tune_pme work with 4.6 if user sets "-p" command...
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2013-02-18
Mark Abraham
Fix CMake namespace pollution
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2013-02-18
Roland Schulz
Issue errors/warnings for ICC before 12.0.0
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2013-02-15
Michael Shirts
bugfix for md-vv + nose-hoover + (nstcalcenergy > nsttc...
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2013-02-15
Mark Abraham
Use explicit kernel pointer typecasts
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2013-02-15
Mark Abraham
Merge "Minor fixes to Verlet kernels" into release-4-6
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2013-02-15
Mark Abraham
Bump shared object version to 7
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2013-02-15
Mark Abraham
Merge "improved PME load balancing reporting" into...
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