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Fixes #1194 error reading 4.5.5 tpr files with dihres
2013-05-30
David van der Spoel
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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2013-05-25
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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2013-04-29
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 restrictio...
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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 correction...
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2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
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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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2013-04-16
Christoph Junghans
Use git snapshots of the tests if are on git
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2013-04-16
David van der Spoel
Merge "corrected grompp rvdw charge-group radii check...
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2013-04-13
David van der Spoel
Merge "added mdrun check for Verlet+perturbed atoms...
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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
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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2013-03-19
Christoph Junghans
Merge "Essential dynamics: fixed legend in ED .xvg...
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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
Merge "Fixes linkage with FFTW + MKL for BLAS/LAPACK...
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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
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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