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alexxy/gromacs.git
2013-12-23
David van der...
Fixed compilation issue due to gcc4.8
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2013-12-19
Mark Abraham
Fix non-critical typo in #ifdef GMX_OMPEN_MP
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2013-12-02
Mark Abraham
Version bump after 4.6.5 release
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2013-12-02
Mark Abraham
Version bumps before release
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2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
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2013-11-19
Szilárd Páll
Fix DD load balancing bug with GPU sharing
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2013-11-19
Mark Abraham
Fix incorrect variable name in documentation
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2013-11-15
Berk Hess
corrected potential nbnxn SIMD memory issue
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2013-11-13
Mark Abraham
Bump version after 4.6.4 release
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2013-11-13
Mark Abraham
Fix minor things before release
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2013-11-13
Szilard Pall
Clarified GPU selection output and mdrun help
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2013-11-12
Roland Schulz
Added rotation to the tests run by ctest
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2013-11-08
Berk Hess
fix nbnxn atom sorting with distant bondeds
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2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
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2013-11-05
Berk Hess
GPU detection is done once per physical node
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2013-11-05
Berk Hess
removed (harmless) left-over in nbnxn SIMD kernels
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2013-10-31
Berk Hess
reorganized GPU detection and selection
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2013-10-31
Mark Abraham
Rename GMX_IS_* to GMX_TARGET_*
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2013-10-29
Berk Hess
corrected volume with serial NPT replica exchange
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2013-10-28
Berk Hess
improved the nbnxn buffer size estimate with GPUs
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2013-10-26
Roland Schulz
Fix NBNxN SIMD reference kernels
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2013-10-22
Berk Hess
fixed recent bug with CUDA texture objects
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2013-10-22
Berk Hess
fixed OpenMP threads being pinned to the same cores
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2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
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2013-10-18
Mark Abraham
Call atomics from TestAtomic.c
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2013-10-18
Roland Schulz
Fix tMPI_Atomic_memory_barrier for MIC
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2013-10-17
Mark Abraham
Fix typo in g_membed documentation
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2013-10-17
Roland Schulz
Fix SIMD C reference nbnxn kernels
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2013-10-17
Michael Shirts
Restarting from checkpoint no longer reinitializes...
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2013-10-16
Berk Hess
avoid division by zero in SIMD angles and dihedrals
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2013-10-16
Michael Shirts
turning off expanded ensemble for all integrators but...
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2013-10-16
Berk Hess
fixed a half bin misalignment in gmx_vanhove -or
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2013-10-16
Michael Shirts
Fixes a problem with pair type 2 interactions with...
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2013-10-15
Szilard Pall
make use of CUDA stream priorities
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2013-10-14
Szilard Pall
use CUDA texture objects when supported
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2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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2013-10-10
Berk Hess
fixed nbnxn 4x8 pair search without AVX
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2013-10-03
Christoph Junghans
Fix parallel build for GMX_BUILD_OWN_FFTW
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2013-10-02
Berk Hess
Fixes reaction field free energy bug
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2013-10-01
Mark Abraham
Silence clang warnings
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2013-09-29
Szilard Pall
allow compilation to optimize for CUDA compute cap...
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2013-09-29
Jarvist Moore...
Corrected info text. -center --> -boxcenter
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2013-09-27
Manuel Luitz
Fixed limitations in g_cluster
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2013-09-26
Michael Shirts
logic fix for free energies with mdrun -rerun
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2013-09-26
Christoph Junghans
Drop md5sum check for GMX_BUILD_OWN_FFTW
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2013-09-25
Erik Lindahl
Fix bug in (long) neighborlist SIMD padding when adding...
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2013-09-24
Berk Hess
optimized generic SIMD invsqrt
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2013-09-21
Berk Hess
fixed multiple distance restraints with OpenMP
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2013-09-20
Mark Abraham
Described another way g_tune_pme might reasonably fail
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2013-09-20
Mark Abraham
Fix total time measurement with separate PME nodes
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2013-09-19
Mark Abraham
Fixed reading history_t from checkpoint
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2013-09-19
Mark Abraham
Fixed g_tune_pme assumption that MPI is available
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2013-09-18
Berk Hess
made free energy PME kernel 40% faster
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2013-09-16
Michael Shirts
Fixing manual for sc-coul description.
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2013-09-16
Berk Hess
mdrun without OpenMP with thread-MPI now uses all cores
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2013-09-13
Berk Hess
corrected grompp constraint/DOF warning with vsites
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2013-09-02
Magnus Lundborg
Set upper case of FFTW variable at the right place.
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2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
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2013-08-25
Mark Abraham
Fixes for Bluegene/Q
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2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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2013-08-25
Mark Abraham
Fix minor wallcycle output issues
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2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
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2013-08-20
Berk Hess
fixed parallel normal modes with PME
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2013-08-09
Mark Abraham
Reordered FFTW fatal error; avoids using unset variables
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2013-08-05
Mark Abraham
Fixed reference SIMD code to work with MSVC
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2013-08-02
Michael Shirts
Fixing problem caused by overflow in expanded ensemble.
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2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
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2013-08-01
Carsten Kutzner
Properly finalize MPI on mdrun -version. Fixes #1313
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2013-07-30
Christoph Junghans
cmake: Improve some error messages
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2013-07-25
Justin Lemkul
Updated dlist.c to recognize more atom names.
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2013-07-25
Mark Abraham
Find mkl.h on more icc versions
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2013-07-25
Mark Abraham
Update management of linear algebra libraries
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2013-07-24
David van der...
Fixes #1312 uninitialized error in g_enemat.
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2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
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2013-07-24
Mark Abraham
Removed buggy -seppot output
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2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
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2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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2013-07-07
Mark Abraham
Fixed minor admin issues
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2013-07-06
Christoph Junghans
more pkg-config fixes
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2013-07-05
Mark Abraham
Bump version after 4.6.3 release
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2013-07-04
Christoph Junghans
Fixed some inconsistencies in pkg-config files
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2013-07-01
Mark Abraham
Corrected definition of EEL_USER
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2013-07-01
Sander Pronk
Comprehensive hwinfo structure concurrency fix.
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2013-06-28
Justin Lemkul
Minor tweaks to qm_orca.c
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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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