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fixed recent bug with sorting atoms for GPUs
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Update outdated admin things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
Justin Lemkul
Fixes for install guide page.
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2013-03-05
Mark Abraham
Updated install guide
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2013-03-02
Christoph Junghans
Merge "Uncrustified code changes since 4.6" into release-4-6
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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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2013-02-18
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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2013-02-15
Mark Abraham
Merge "Minor fixes to Verlet kernels" into release-4-6
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2013-02-15
Mark Abraham
Merge "improved PME load balancing reporting" into...
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2013-02-15
Mark Abraham
Merge "Re-generated group kernels" into release-4-6
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2013-02-15
Mark Abraham
Merge "Unwinds flag dependencies in g_order." into...
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2013-02-15
David van der Spoel
Merge "Fixed an initialization issue in gmx_dipoles...
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2013-02-15
Mark Abraham
Merge "use legacy CUDA non-bonded kernels only on Fermi...
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2013-02-15
Mark Abraham
Merge "More descriptive Verlet kernel macro parameter...
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2013-02-15
Berk Hess
improved PME load balancing reporting
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2013-02-15
Mark Abraham
Minor fixes to Verlet kernels
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2013-02-15
Mark Abraham
Merge "Fix and add Verlet kernel error messages" into...
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2013-02-13
Sander Pronk
Merge "Fix code bug with thread-MPI on PowerPC with...
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2013-02-13
Roland Schulz
Merge "Fixed the MPI recognition string in g_tune_pme...
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2013-02-13
Roland Schulz
Merge "improve setup of multiple tf tables" into release-4-6
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2013-02-13
Roland Schulz
Merge "Updated FindGSL.cmake to version written by...
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2013-02-12
Mark Abraham
Merge "PME-only counters are now reset with -maxh ...
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2013-02-12
Christoph Junghans
Updated FindGSL.cmake to version written by me.
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2013-02-12
Mark Abraham
Merge "fixed bug with sd integrator and OpenMP threading...
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2013-02-12
Mark Abraham
Merge "Fix CUDA_HOST_COMPILER flag name" into release-4-6
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2013-02-09
Roland Schulz
Merge "Typo fix" into release-4-6
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2013-02-08
Mark Abraham
Merge "added back cuda.h includes to fix missing CUDA_VERSIO...
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2013-02-08
Mark Abraham
Merge "Fixed flop counting for generic cg/adress kernels...
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2013-02-08
Mark Abraham
Merge "cmake: fixed typo in template CMakeLists.txt...
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2013-02-05
Christoph Junghans
Merge "Documented what GMX_CPU_ACCELERATION really...
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2013-02-05
Mark Abraham
Merge "improved load balancing on the GPU" into release-4-6
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2013-02-01
Berk Hess
PME-only counters are now reset with -maxh -resethway
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2013-01-25
Christoph Junghans
Merge "Moved a few comments back into position" into...
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2013-01-22
Mark Abraham
Merge "Illegal acceleration defaulted to QPX" into...
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2013-01-22
Mark Abraham
Merge "Re-licenced FindGROMACS.cmake (was written by...
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2013-01-22
Roland Schulz
Illegal acceleration defaulted to QPX
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2013-01-22
Mark Abraham
Merge "Fix TOUPPER usage" into release-4-6
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2013-01-22
Mark Abraham
Merge "Updated html manual to 4.6" into release-4-6
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2013-01-22
Mark Abraham
Merge "added missing cleanup of some nbnxn_cuda data...
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2013-01-22
Roland Schulz
Fix TOUPPER usage
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2013-01-22
Roland Schulz
Updated html manual to 4.6
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2013-01-21
Christoph Junghans
Merge "Set version info for 4.6.x release series" into...
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2013-01-18
Mark Abraham
Set version info for 4.6.x release series
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2013-01-18
Mark Abraham
New major release: 4.6
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2013-01-18
Michael Shirts
Addendum for expanded ensemble options plus formatting...
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2013-01-18
Roland Schulz
Fix typo
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2013-01-18
Roland Schulz
Code beautification with uncrustify
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2013-01-18
Roland Schulz
Add colon after macro to help uncrustify
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2013-01-18
Berk Hess
thread affinity now uses some topology information
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2013-01-18
Mark Abraham
Fixing copyright issues and code contributors
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2013-01-18
Erik Lindahl
Merge "remove unnecessary cmake messages" into release-4-6
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2013-01-18
Erik Lindahl
Merge "fix OpenMP detection on Mac OS broken by a6fee0b...
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2013-01-18
Szilárd Páll
fix OpenMP detection on Mac OS broken by a6fee0b
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2013-01-17
Szilárd Páll
added missing cleanup of some nbnxn_cuda data
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2013-01-17
Mark Abraham
Merge "Remove unnecessary ICC flags affecting performance...
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2013-01-17
Mark Abraham
Merge "improved CUDA kernel performance by pre-loading...
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2013-01-17
Christoph Junghans
Merge "Added note about make_edi and flooding in ED...
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2013-01-17
Christoph Junghans
Merge "use the compiler version provided by CMake ...
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2013-01-17
Roland Schulz
Merge "Merge branch 'release-4-5-patches' into release...
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2013-01-17
Szilárd Páll
Merge changes I930b316c,Iea4283e0,I103648f8 into release-4-6
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2013-01-17
Mark Abraham
Merge "Fix trjconv -sub with .trr files" into release...
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2013-01-17
Mark Abraham
BlueGene/Q installation notes
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2013-01-17
Christoph Junghans
Merge "note the reason for auto-disabling GPU support...
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2013-01-17
Mark Abraham
Merge "Added mdp option 'calc-lambda-neighbors'." into...
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2013-01-17
Roland Schulz
Merge "clarify wording of GPU driver-related notes...
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2013-01-17
Roland Schulz
Merge "Added check for valid wall_atomtype in .mdp...
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2013-01-17
Mark Abraham
Fix trjconv -sub with .trr files
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2013-01-17
Berk Hess
fixed SD+BD integration slowing down with OpenMP threads
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2013-01-17
Roland Schulz
Run regressiontests from build
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2013-01-17
Sander Pronk
Added mdp option 'calc-lambda-neighbors'.
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2013-01-17
Mark Abraham
Finally move OpenMM to contrib
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2013-01-17
Roland Schulz
Fix confusing gmx_header_config.h include
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2013-01-17
Szilard Pall
don't use polling with new driver
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2013-01-17
Christoph Junghans
clean up fortran name mangling
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2013-01-17
Berk Hess
fixed nbnxn hybrid mode with OpenMP
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2013-01-17
Berk Hess
made PME load balancing + DD DLB more efficient
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2013-01-16
Christoph Junghans
Remove debug statment
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2013-01-15
Mark Abraham
Merge "Hid nbnxn kernel names behind a lookup function...
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2013-01-15
Christoph Junghans
Merge "Added fatal error for constraints + L-BFGS minimizer...
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2013-01-15
Christoph Junghans
Merge "disable OpenMP with all OS X gcc 4.2-based compilers...
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2013-01-15
Sander Pronk
Merge "Continuation of documentation for expanded ensemble...
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2013-01-15
Mark Abraham
Velocity-verlet integrators and v-rescale are broken
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2013-01-14
Carsten Kutzner
Essential dynamics output file now in .xvg format
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2013-01-14
David van der Spoel
Merge "Fixing trjconv -sub" into release-4-5-patches
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2013-01-14
David van der Spoel
Merge "Noting that and why gmxdump -s -sys is broken...
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2013-01-13
Roland Schulz
Merge "Fixes for md-vv and rerun" into release-4-6
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2013-01-13
Roland Schulz
Merge "fixed resetting states with parallel Verlet...
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2013-01-13
Roland Schulz
Proper fix for copyrite cuda dependence
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2013-01-13
Michael Shirts
Fixes for md-vv and rerun
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2013-01-13
Berk Hess
fixed resetting states with parallel Verlet scheme
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2013-01-13
Christoph Junghans
Merge "Remove unused bfunc.h." into release-4-6
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2013-01-13
Christoph Junghans
Merge "Clarified some comments & warnings about thread...
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2013-01-13
Christoph Junghans
Merge "Manage BlueGene/Q configuration" into release-4-6
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2013-01-13
Christoph Junghans
Merge "Re-organize BlueGene toolchain files" into release-4-6
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2013-01-13
Christoph Junghans
Merge "Changed defaults for building shared libraries...
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2013-01-13
Mark Abraham
Clarified some comments & warnings about thread pinning
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