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alexxy/gromacs.git
2013-06-28
Justin Lemkul
Fixes to config.h.cmakein to set GMX_QMMM_ORCA.
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2013-06-26
Carsten Kutzner
Fixed -npstring command line argument in g_tune_pme
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2013-06-25
Mark Abraham
Fixed #include of header for atomics on K-computer
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2013-06-25
Jeff Hammond
Fix declaration that XLC rejected
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2013-06-25
Szilard Pall
added CUDA compiler flags to version header
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2013-06-20
Berk Hess
fixed SD and BD integrator OpenMP performance
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2013-06-20
Michael Shirts
Fixing a problem when dhdl and replex are not multiples
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2013-06-20
Berk Hess
flops table now reports CUDA analytical Ewald
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2013-06-16
Jeff Hammond
Define both C and C++ compilers in BGQ toolchains;...
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2013-06-16
Jeff Hammond
Use more obvious name of BGQ compiler MPI wrappers
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2013-06-16
Jeff Hammond
fix CMake bug related to TestQPX.c location
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2013-06-16
Jeff Hammond
fixed a typo (unclosed bracket) that cause CMake to...
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2013-06-14
Berk Hess
fixed minor g_bar output issues
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2013-06-13
Mark Abraham
Remove unused variables
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2013-06-07
Peter Kasson
Fixes syntax for FAHCORE in CMakeLists.txt.
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2013-06-07
Pedro Lacerda
Add a GMX_NO_CREDITS variable to not show credits
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2013-06-06
Pedro Lacerda
Various fixes for genion
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2013-06-05
Berk Hess
fixed DD internal state corruption with energy minimization
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2013-06-04
Sander Pronk
Fixed inconsistent locality_order array for thread...
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2013-06-04
Sander Pronk
Fixed deadlock on Mac OS X during thread affinity check.
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2013-06-04
Teemu Murtola
Split cmake thread detection into core thread and threa...
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2013-06-03
Berk Hess
fixed deadlock with replica exchange and -maxh
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2013-05-30
Mark Abraham
New patch release 4.6.2
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2013-05-30
Szilárd Páll
fix unnecessary switch to polling GPU wait
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2013-05-30
Szilard Pall
fix thread-safety issue in affinity layout detection
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2013-05-30
Szilard Pall
add workaround for clang on AMD with FMA
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2013-05-30
Justin Lemkul
Added GROMOS96 54A7 force field files.
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2013-05-30
Szilard Pall
fix thread offset + stride check
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2013-05-30
Michael Shirts
Fixing the constraint dhdl term in shake
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2013-05-30
David van der...
Fixes #1194 error reading 4.5.5 tpr files with dihres
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2013-05-30
Mark Abraham
Work around for correct treatment of all-vs-all
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2013-05-28
Carsten Kutzner
Fixed calculation of slab buffer size for flexible...
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2013-05-28
Teemu Murtola
Fix an error in selection online help.
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2013-05-28
Carsten Kutzner
Fix for a rare condition in flexible rotation potentials.
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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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