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fix internal/external OpenMP thread affinity clash
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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2012-10-26
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
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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2012-08-04
Roland Schulz
Merge "Fixed segv in essential dynamics module" into...
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2012-07-31
Christoph Junghans
Merge "Clarified reasons for termination of EM" into...
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2012-07-26
Roland Schulz
Fix that VMD version check was performed for binary...
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2012-07-25
Roland Schulz
Merge "cmake: allow switch between single and double...
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2012-07-25
Roland Schulz
Merge "fix a segfault in sse_mask_init" into release-4-6
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2012-07-16
Christoph Junghans
Merge "Removed commas from gmx_hbond OpenMP constructs...
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2012-07-16
Christoph Junghans
Merge "Enforced rotation: PBC/restart fix" into release-4-6
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2012-07-15
Roland Schulz
Take first description if programs.txt has more than...
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2012-07-15
David van der Spoel
Merge "Autogenerate gromacs.7 from programs.txt" into...
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2012-07-15
Roland Schulz
Adding missing entries in programs.txt
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2012-07-09
Christoph Junghans
Merge "Fixed bug in sfactor.c that makes g_rdf -sq...
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2012-07-06
Carsten Kutzner
Enforced rotation: PBC/restart fix
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2012-07-06
Roland Schulz
Don't prevent GMX_PREFER_STATIC_LIBS with BUILD_SHARED_LIBS
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2012-07-05
Christoph Junghans
Merge "Don't rerun checks and be quiet 2nd time cmake...
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2012-07-05
Christoph Junghans
Merge "Allow also FindMPI for cmake<2.8.5" into release-4-6
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2012-07-05
Christoph Junghans
Merge "Finalized and extended Szilard's openMP cleanup...
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2012-07-04
Roland Schulz
Merge "Add FindGROMACS.cmake to template's CMakeLists...
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2012-07-04
Roland Schulz
Merge "Fixed bug in free energy calculation for Morse...
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2012-07-04
Berk Hess
set default for rcoulomb, rvdw and rlist to -1
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2012-07-03
Szilárd Páll
Merge "Minor formatting and consistency changes to...
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2012-06-29
Sebastian Fritsch
Merge "Fixed adress kernel for double precision" into...
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2012-06-28
Christoph Junghans
Merge "Fix MPI build for MPI library without mpi wrapper...
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2012-06-27
Szilard Pall
fixes typo gmx_omp introduced by 697bcdc
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2012-06-26
Roland Schulz
Merge "Fix gmx_fatal for serial compilation" into release-4-6
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2012-06-24
Christoph Junghans
Merge "Remove MPI define for FAH" into release-4-6
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2012-06-24
Michael Shirts
Merge "Fix mdp_opt formatting of expanded ensemble...
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2012-06-23
Roland Schulz
Fix illegal usage of MPI_Comm_create
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2012-06-22
Christoph Junghans
Merge "Simple patch for openmm_wrapper.cpp" into release-4-6
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2012-06-20
Roland Schulz
Fix gmx_fatal for serial compilation
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2012-06-19
Mark Abraham
Merge "Fixes #882 - looping bug in trxio.c" into release...
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2012-06-19
Christoph Junghans
Merge "Quiet linker on BlueGene" into release-4-5-patches
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2012-06-18
Christoph Junghans
Merge "Fix g_lie counting last frame twice" into release...
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2012-06-18
Martin Hoefling
gmx_dyecoupl: check selected groups from user
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2012-06-16
David van der Spoel
Fixes #882 - looping bug in trxio.c
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2012-06-15
Erik Marklund
Makes g_hbond -contact work
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2012-06-15
Christoph Junghans
Merge "Work around failure of endianness testing on...
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2012-06-14
Roland Schulz
Merge "Made mdrun more verbose about PME split" into...
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2012-06-11
Carsten Kutzner
Small fix for g_tune_pme
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2012-06-08
Christoph Junghans
Merge "Added more suggested strategies to error message...
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2012-06-01
Christoph Junghans
Merge "Use External BLAS/LAPACK by default" into release-4-6
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2012-06-01
Christoph Junghans
Merge "Replace our fftpack version with Numpy's version...
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2012-05-29
Sander Pronk
Removed dependency on windows.h through commrec.h,...
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2012-05-29
Christoph Junghans
Merge "Revised g_tune_pme" into release-4-6
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2012-05-28
Christoph Junghans
Merge "Continuing to fix threading on Cygwin" into...
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2012-05-27
David van der Spoel
Merge "added explicit sqrtf to the float version of...
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2012-05-25
Roland Schulz
Make load_vmd_library static
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