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Fix detection of i386 in tmpi
2014-06-29
Roland Schulz
Fix detection of i386 in tmpi
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2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
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2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
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2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continuation
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2014-06-23
Rossen Apostolov
Added tip5p to the list of watermodels in some FF.
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2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
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2014-06-20
Rossen Apostolov
Fixed typo in oplsaa ASPH charges.
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2014-06-19
Roland Schulz
Fix ref error in constraint pull code
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2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
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2014-06-18
Berk Hess
Fixed sign error in posres dvdl
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2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
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2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
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2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
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2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
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2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
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2014-06-13
Berk Hess
Changed appending file name error message
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2014-06-13
David van der Spoel
Fix memory-usage error in g_chi
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2014-06-13
Erik Lindahl
Force g_bond to use structure file
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2014-06-12
Erik Lindahl
Added dummy mass for charmm TYR aromatic vsites
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2014-06-12
Berk Hess
Fixed perturbed wall interactions
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2014-06-11
Rossen Apostolov
Mapped HIS1 to HSD in charmm27.
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2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
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2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
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2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
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2014-06-09
Rossen Apostolov
Fixed typo in description of conversion factors.
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2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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2014-06-04
Rossen Apostolov
Updated C-/N-terminal partial charges in Amber03.ff.
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2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
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2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
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2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
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2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
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2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
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2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
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2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
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2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
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2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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2014-03-02
Teemu Murtola
Fix incorrect grid cell size in g_sas -nopbc
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2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
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2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
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2014-02-20
Christoph Junghans
added gmx_is_{single,double}_precision
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2014-02-20
Roland Schulz
Fix aligned store to unaligned memory
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2014-02-20
Mark Abraham
avoid mdrun crash when rdtscp is not supported
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2014-02-08
Mark Abraham
Issue fatal errors rather than use broken shell code
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2014-01-28
Christoph Junghans
cmake: added FFTW_URL to allow easy offline build
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2014-01-28
Mark Abraham
Unify logic for timing counts
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2014-01-28
Szilárd Páll
clarified OpenMP-related things in mdrun help/man
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2014-01-09
David van der Spoel
Fixed precision in thermal expansion coefficient calc.
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2013-12-26
Carsten Kutzner
Pass on default value of radstep in make_edi
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2013-12-25
Carsten Kutzner
Essential dynamics: move bNeedDoEdsam evaluation to...
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2013-12-23
Carsten Kutzner
Fixed essential dynamics (ED) continuation from .cpt...
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2013-12-19
Mark Abraham
Fix non-critical typo in #ifdef GMX_OMPEN_MP
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2013-11-19
Szilárd Páll
Fix DD load balancing bug with GPU sharing
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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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2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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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
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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2013-10-18
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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2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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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 Frost
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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2013-08-25
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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