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Adds cut-off checks for triclinic domain decomposition
[alexxy/gromacs.git]
/
src
/
2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
tree
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commitdiff
2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
tree
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commitdiff
2014-03-17
Mark Abraham
House-keeping for MTTK
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commitdiff
2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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commitdiff
2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
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commitdiff
2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
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commitdiff
2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
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commitdiff
2014-02-28
Szilard Pall
Improved CUDA non-bonded kernel performance
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commitdiff
2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
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commitdiff
2014-02-21
Mark Abraham
Reinstate shell code with DD
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commitdiff
2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
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commitdiff
2014-02-20
Roland Schulz
Fix aligned store to unaligned memory
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commitdiff
2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
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commitdiff
2014-02-11
Jan Henning Peters
Added safety check for fitting group in anaeig.
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commitdiff
2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
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commitdiff
2014-02-03
Christoph Junghans
cmake eats slashes
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commitdiff
2014-01-29
Mark Abraham
Keep clang Address Sanitizer happy
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commitdiff
2014-01-28
Christoph Junghans
cmake: added FFTW_URL to allow easy offline build
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commitdiff
2014-01-28
Mark Abraham
Remove unused fplog
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commitdiff
2014-01-28
Mark Abraham
Unify logic for timing counts
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commitdiff
2014-01-28
Szilárd Páll
clarified OpenMP-related things in mdrun help/man
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commitdiff
2014-01-09
David van der Spoel
Fixed precision in thermal expansion coefficient calc.
tree
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commitdiff
2014-01-08
Peter Kasson
Checkpointing fix for Native Client
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commitdiff
2013-12-29
Peter Kasson
Patch for Native Client builds.
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commitdiff
2013-12-29
Christoph Junghans
cmake: make GMX_BUILD_OWN_FFTW work without fortran...
tree
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commitdiff
2013-12-26
Carsten Kutzner
Pass on default value of radstep in make_edi
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commitdiff
2013-12-25
Carsten Kutzner
Essential dynamics: move bNeedDoEdsam evaluation to...
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commitdiff
2013-12-23
Carsten Kutzner
Fixed essential dynamics (ED) continuation from .cpt...
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commitdiff
2013-12-19
Mark Abraham
Fix non-critical typo in #ifdef GMX_OMPEN_MP
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commitdiff
2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
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commitdiff
2013-11-19
Szilárd Páll
Fix DD load balancing bug with GPU sharing
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commitdiff
2013-11-15
Berk Hess
corrected potential nbnxn SIMD memory issue
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commitdiff
2013-11-13
Szilard Pall
Clarified GPU selection output and mdrun help
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commitdiff
2013-11-08
Berk Hess
fix nbnxn atom sorting with distant bondeds
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commitdiff
2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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commitdiff
2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
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commitdiff
2013-11-05
Berk Hess
GPU detection is done once per physical node
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commitdiff
2013-11-05
Berk Hess
removed (harmless) left-over in nbnxn SIMD kernels
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commitdiff
2013-10-31
Berk Hess
reorganized GPU detection and selection
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commitdiff
2013-10-31
Mark Abraham
Rename GMX_IS_* to GMX_TARGET_*
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commitdiff
2013-10-29
Berk Hess
corrected volume with serial NPT replica exchange
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commitdiff
2013-10-28
Berk Hess
improved the nbnxn buffer size estimate with GPUs
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commitdiff
2013-10-26
Roland Schulz
Fix NBNxN SIMD reference kernels
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commitdiff
2013-10-22
Berk Hess
fixed recent bug with CUDA texture objects
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commitdiff
2013-10-22
Berk Hess
fixed OpenMP threads being pinned to the same cores
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commitdiff
2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
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commitdiff
2013-10-17
Mark Abraham
Fix typo in g_membed documentation
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commitdiff
2013-10-17
Roland Schulz
Fix SIMD C reference nbnxn kernels
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commitdiff
2013-10-17
Michael Shirts
Restarting from checkpoint no longer reinitializes...
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commitdiff
2013-10-16
Berk Hess
avoid division by zero in SIMD angles and dihedrals
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commitdiff
2013-10-16
Michael Shirts
turning off expanded ensemble for all integrators but...
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commitdiff
2013-10-16
Berk Hess
fixed a half bin misalignment in gmx_vanhove -or
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commitdiff
2013-10-16
Michael Shirts
Fixes a problem with pair type 2 interactions with...
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commitdiff
2013-10-15
Szilard Pall
make use of CUDA stream priorities
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commitdiff
2013-10-14
Szilard Pall
use CUDA texture objects when supported
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commitdiff
2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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commitdiff
2013-10-10
Berk Hess
fixed nbnxn 4x8 pair search without AVX
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commitdiff
2013-10-03
Christoph Junghans
Fix parallel build for GMX_BUILD_OWN_FFTW
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commitdiff
2013-10-02
Berk Hess
Fixes reaction field free energy bug
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commitdiff
2013-10-01
Mark Abraham
Silence clang warnings
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commitdiff
2013-09-29
Szilard Pall
allow compilation to optimize for CUDA compute cap...
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commitdiff
2013-09-29
Jarvist Moore Frost
Corrected info text. -center --> -boxcenter
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commitdiff
2013-09-27
Manuel Luitz
Fixed limitations in g_cluster
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commitdiff
2013-09-26
Michael Shirts
logic fix for free energies with mdrun -rerun
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commitdiff
2013-09-26
Christoph Junghans
Drop md5sum check for GMX_BUILD_OWN_FFTW
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commitdiff
2013-09-25
Erik Lindahl
Fix bug in (long) neighborlist SIMD padding when adding...
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commitdiff
2013-09-21
Berk Hess
fixed multiple distance restraints with OpenMP
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commitdiff
2013-09-20
Mark Abraham
Described another way g_tune_pme might reasonably fail
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commitdiff
2013-09-20
Mark Abraham
Fix total time measurement with separate PME nodes
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commitdiff
2013-09-19
Mark Abraham
Fixed reading history_t from checkpoint
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commitdiff
2013-09-19
Mark Abraham
Fixed g_tune_pme assumption that MPI is available
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commitdiff
2013-09-18
Berk Hess
made free energy PME kernel 40% faster
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commitdiff
2013-09-16
Berk Hess
mdrun without OpenMP with thread-MPI now uses all cores
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commitdiff
2013-09-13
Berk Hess
corrected grompp constraint/DOF warning with vsites
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commitdiff
2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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commitdiff
2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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commitdiff
2013-08-25
Berk Hess
introduced nbnxn data structure for bounding boxes
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commitdiff
2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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commitdiff
2013-08-25
Mark Abraham
Fix minor wallcycle output issues
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commitdiff
2013-08-25
Mark Abraham
Fixed GMX_DD_DUMP_GRID
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commitdiff
2013-08-20
Berk Hess
fixed parallel normal modes with PME
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commitdiff
2013-08-02
Michael Shirts
Fixing problem caused by overflow in expanded ensemble.
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commitdiff
2013-08-01
Mark Abraham
Refactored preparation of buffer for NBNxN table loads
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commitdiff
2013-08-01
Carsten Kutzner
Properly finalize MPI on mdrun -version. Fixes #1313
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commitdiff
2013-07-25
Justin Lemkul
Updated dlist.c to recognize more atom names.
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commitdiff
2013-07-25
Mark Abraham
Update management of linear algebra libraries
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commitdiff
2013-07-24
David van der Spoel
Fixes #1312 uninitialized error in g_enemat.
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commitdiff
2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
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commitdiff
2013-07-24
Mark Abraham
Removed buggy -seppot output
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commitdiff
2013-07-18
Mark Abraham
Fixed pdb2gmx -vsite hydrogen -o conf.pdb
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commitdiff
2013-07-14
Mark Abraham
Fixed possible dereference of null pointer
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commitdiff
2013-07-11
Mark Abraham
Fixed typos in #include guard #defines
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commitdiff
2013-07-06
Christoph Junghans
more pkg-config fixes
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commitdiff
2013-07-04
Christoph Junghans
Fixed some inconsistencies in pkg-config files
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commitdiff
2013-07-01
Sander Pronk
Comprehensive hwinfo structure concurrency fix.
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commitdiff
2013-06-28
Justin Lemkul
Minor tweaks to qm_orca.c
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commitdiff
2013-06-28
Justin Lemkul
Fixes to config.h.cmakein to set GMX_QMMM_ORCA.
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commitdiff
2013-06-26
Carsten Kutzner
Fixed -npstring command line argument in g_tune_pme
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commitdiff
2013-06-25
Szilard Pall
added CUDA compiler flags to version header
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commitdiff
2013-06-20
Berk Hess
fixed SD and BD integrator OpenMP performance
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commitdiff
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