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removed group non-boneded call with verlet scheme
2012-11-23
Szilard Pall
removed group non-boneded call with verlet scheme
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2012-11-23
Roland Schulz
Merge changes I88f0dcef,I86b2a8cf,I70fb7e6d into release-4-6
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2012-11-22
Mark Abraham
Speed up mdlib compilation by reordering file globs
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2012-11-20
Christoph Junghans
Merge "Fix g_msd -mol" into release-4-6
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2012-11-19
Roland Schulz
Merge changes Ibc555d88,Iaf6f3051 into release-4-6
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2012-11-19
Mark Abraham
Merge "SSE4.1 single-precision kernels" into release-4-6
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2012-11-19
Mark Abraham
Minor updates to CMake usage
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2012-11-19
Roland Schulz
Add CMAKE_PREFIX_PATH to cmake-gui
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2012-11-19
Erik Lindahl
SSE4.1 single-precision kernels
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2012-11-19
Roland Schulz
Merge "Remove double declaration in headers" into release-4-6
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2012-11-19
Szilard Pall
always mark as advanced leftover FindCUDA variables
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2012-11-17
Roland Schulz
Rename remaining GMX_ACCELERATION to GMX_CPU_ACCELERATION
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2012-11-17
Roland Schulz
Remove double declaration in headers
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2012-11-17
David van der Spoel
Merge "Added grompp warning" into release-4-6
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2012-11-17
David van der Spoel
Merge "Remove rest of the xml support" into release-4-6
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2012-11-17
Roland Schulz
Merge "Removing Zn and Ar non-OPLS atom types" into...
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2012-11-16
Mark Abraham
Added grompp warning
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2012-11-16
David van der Spoel
Merge "Removes unused files" into release-4-6
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2012-11-16
Berk Hess
reduced the cost of the nbnxn OpenMP nb-force reduction
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2012-11-15
Christoph Junghans
Merge "Test that compiling and linking of AVX works...
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2012-11-15
Roland Schulz
Verify that FFTW can be used with shared libraries
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2012-11-13
Erik Lindahl
Removed some unnecessary instructions, and fixed a...
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2012-11-12
Roland Schulz
Allow to disable usage of rdtscp
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2012-11-12
Roland Schulz
Merge "Backport ThreadMPI.cmake version from master...
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2012-11-12
Roland Schulz
Merge "nbnxn CPU force buffer reduction now uses SIMD...
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2012-11-12
Roland Schulz
Backport ThreadMPI.cmake version from master
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2012-11-12
David van der Spoel
Fixes #1020 options in g_enemat
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2012-11-10
Roland Schulz
Merge "Fix broken manual formatting" into release-4-6
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2012-11-09
Kasson
Merge "only use CPU_COUNT if it's available" into release-4-6
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2012-11-08
Roland Schulz
Merge "Fixed bug in the new switch-modified interactions...
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2012-11-08
Christoph Junghans
Merge "auto-set nvcc host compiler with FindMPI detection...
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2012-11-08
Christoph Junghans
Merge "Relocated logic of simple-vs-GPU Ewald table...
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2012-11-08
Mark Abraham
Relocated logic of simple-vs-GPU Ewald table generation
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2012-11-07
Christoph Junghans
Obey DSO standard
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2012-11-07
Szilard Pall
detect externally set CPU affinity
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2012-11-06
Roland Schulz
Fix cmake error if compiler starts with blank line
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2012-11-06
Roland Schulz
Merge "Clarification of mdp_opt, add nstexpand defaults...
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2012-11-06
Berk Hess
Merge "Add option to install libcudart" into release-4-6
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2012-11-06
Michael Shirts
Clarification of mdp_opt, add nstexpand defaults &...
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2012-11-06
Berk Hess
Merge "don't execute any mpi_info/mpiname in the path...
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2012-11-05
Berk Hess
Merge "updated several things related with OpenMP thread...
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2012-11-03
Christoph Junghans
Reworked version of cmake FFTW detection
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2012-11-02
Roland Schulz
Merge all License/COPYING files into one and install it
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2012-11-01
Roland Schulz
Fix DEB/RPM cpack generation
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2012-10-31
Szilard Pall
fix internal/external OpenMP thread affinity clash
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2012-10-30
Roland Schulz
Fix that no OpenMP flags are used with GMX_OPENMP=no
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2012-10-27
Christoph Junghans
Merge "Fix large file support" into release-4-5-patches
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2012-10-26
Roland Schulz
Fix usage of CMAKE_REQUIRED_*
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2012-10-26
Roland Schulz
Merge "fixed incorrect PME load balancing limitation...
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2012-10-26
Christoph Junghans
Merge "enable GMX_PREFER_STATIC_LIBS CMake option on...
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2012-10-26
Christoph Junghans
Merge "fix false positive gcc 4.7 warning in libxdrf...
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2012-10-26
David van der Spoel
Merge "Fixed Pulp Fiction quote" into release-4-5-patches
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2012-10-26
Roland Schulz
Merge "set the default for nstdhdl to 100" into release-4-6
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2012-10-25
Roland Schulz
Merge "fix CUDA non-bonded kernel pointer assignment...
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2012-10-24
Szilárd Páll
enable GMX_PREFER_STATIC_LIBS CMake option on Mac OS X
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2012-10-23
Berk Hess
fixed bondfree.c thread safety with free energy
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2012-10-23
Roland Schulz
Merge "moved part of nbnxn_search.c to nbnxn_atomdata...
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2012-10-23
Roland Schulz
Merge "fixed incorrect LJ energy with GPU and PME load...
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2012-10-23
Berk Hess
moved part of nbnxn_search.c to nbnxn_atomdata.c
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2012-10-23
Berk Hess
fixed incorrect LJ energy with GPU and PME load balancing
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2012-10-23
Roland Schulz
Merge "added OpenMP parallelization for virtual sites...
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2012-10-22
Berk Hess
added OpenMP parallelization for virtual sites
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2012-10-22
Szilard Pall
fix CUDA non-bonded kernel pointer assignment
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2012-10-22
Roland Schulz
Fix minor OpenMP issue for md-vv update
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2012-10-19
Roland Schulz
Merge "[tools] Allow g_dist to use default index group...
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2012-10-19
Kasson
Merge "renamed constraint variables rmdr to vir_r_m_dr...
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2012-10-19
Roland Schulz
Merge "renamed pme_switch... to pme_loadbal..." into...
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2012-10-18
Roland Schulz
Merge "Added thread affinity API to thread_mpi." into...
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2012-10-18
Berk Hess
added OpenMP parallelization to LINCS projection
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2012-10-17
Kasson
Merge "Make Gromacs compile without C++ compiler" into...
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2012-10-16
Roland Schulz
Merge "made pair-search with GPU 20% faster" into release-4-6
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2012-10-13
David van der Spoel
Merge "Fixing issues with replica exchange" into release-4-6
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2012-10-12
Berk Hess
Merge "Fix illegal barrier in worksharing" into release-4-6
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2012-10-04
Berk Hess
fixed backward compatibility of tpr files with dihres
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2012-10-03
Sander Pronk
Added two #defines that state the gromacs API + program...
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2012-09-27
Christoph Junghans
Merge "Fixed an off-by-one error in atom counting in...
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2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
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2012-09-25
Christoph Junghans
Merge "Fix REMD use of gmx_large_int_t for #steps variable...
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2012-09-24
Kasson
Merge "Fixed segfault with FE code for older tpr files...
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2012-09-15
Kasson
Merge "Fix some memory leaks." into release-4-5-patches
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2012-09-15
David van der Spoel
Merge "Adapted NMR related data to new pdb format....
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2012-09-14
Christoph Junghans
Merge "fixed recent bug with grompp check for P-R P...
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2012-09-12
Mark Abraham
Merge "Don't fail linking if man page building fails...
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2012-09-10
Roland Schulz
Merge "Update use of CPack components and add install...
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2012-09-07
Christoph Junghans
Merge "Fix VMD plugins on Windows" into release-4-6
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2012-09-07
Christoph Junghans
Merge "Check that gmx_detectcpu runs correctly" into...
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2012-09-06
Roland Schulz
Merge "Fixed .g96 trajectory reading." into release...
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2012-09-04
Christoph Junghans
Merge "Fixes too many backup files for *.nroff files...
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2012-09-03
Kasson
Merge "Document correct comm_mode option" into release...
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2012-09-03
Kasson
Merge "Improved pdb2gmx output" into release-4-5-patches
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2012-08-20
Christoph Junghans
Merge "Fixing of things associated with aminoacid.rtp...
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2012-08-20
Christoph Junghans
Merge "Clean up some variable naming for eigensolving...
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2012-08-20
Christoph Junghans
Merge "Fix coordinate is zero check in gmxcheck" into...
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2012-08-20
Christoph Junghans
Merge "Explicitly noted an issue with use of genbox...
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2012-08-18
Roland Schulz
Merge "fix AdResS and long-range electrostatics warning...
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2012-08-11
Mark Abraham
Clean up some variable naming for eigensolving
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2012-08-11
Roland Schulz
Make GCC OpenMP libraries static if GMX_PREFER_STATIC_OPENMP
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2012-08-11
Roland Schulz
Guarantee OpenMP flags for linker and make them user...
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2012-08-07
Christoph Junghans
Merge "fixed incorrect TPI results with dynamic box...
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2012-08-06
Christoph Junghans
Merge "Added comment in get_structure about which structures...
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