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Fix message about incorrect usage of dihedral type 9
[alexxy/gromacs.git]
/
src
/
2014-09-22
Roland Schulz
Fix message about incorrect usage of dihedral type 9
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commitdiff
2014-09-09
Szilárd Páll
Fix malformed CUDA version macro check
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commitdiff
2014-08-30
David van der Spoel
Fixes issue with vsiten and verlet buffers.
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commitdiff
2014-08-28
Berk Hess
Fixed two PME issues with MPI+OpenMP
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commitdiff
2014-08-25
Berk Hess
Fixed bugs in vsiteN with OpenMP
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commitdiff
2014-08-15
Carsten Kutzner
Fixed output of eigenvalues in g_covar. Fixes #1575
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commitdiff
2014-08-11
Stefan Fleischmann
Avoid stack overflow on Windows with CMake > 2.8.10.2
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commitdiff
2014-08-02
Berk Hess
Fixed PME bug with high OpenMP thread count
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commitdiff
2014-06-29
David van der Spoel
Fixes #1532, SEGV in g_current.
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commitdiff
2014-06-25
David van der Spoel
Added check for domain decomposition and shells.
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commitdiff
2014-06-24
David van der Spoel
Added check in grompp for shells and inputrec issues.
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commitdiff
2014-06-24
Berk Hess
Fixed the sign of mass perturbed contribution
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commitdiff
2014-06-24
Erik Lindahl
Fixed recent bug with disp.corr. and vdwtype=shift
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commitdiff
2014-06-24
Rossen Apostolov
Extend version checking/warnings for checkpoint continu...
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commitdiff
2014-06-22
David van der Spoel
Implemented fatal error for nstcalcenergy!=1 with shells.
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commitdiff
2014-06-22
Rossen Apostolov
More clear message for undefined pullgroups.
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commitdiff
2014-06-20
Berk Hess
Fix g_mindist with pbc=XY
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commitdiff
2014-06-20
Roland Schulz
Fix that seeking was wrong if frame time was modified
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commitdiff
2014-06-20
Berk Hess
Fixed shells with particle decomposition
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commitdiff
2014-06-19
Roland Schulz
Fix ref error in constraint pull code
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commitdiff
2014-06-18
Erik Lindahl
Fixed CMake 2.8.12+ CUDA dylib bugs and warnings on...
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commitdiff
2014-06-18
Berk Hess
Fixed sign error in posres dvdl
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commitdiff
2014-06-17
Erik Lindahl
Disabled replica exchange when T not in order
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commitdiff
2014-06-17
Carlo Camilloni
Fix a Replica Exchange output problem
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commitdiff
2014-06-17
Berk Hess
Updated mdrun -npme documentation
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commitdiff
2014-06-17
Roland Schulz
Fix that skipping fails if target is 2nd frame
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commitdiff
2014-06-17
Berk Hess
Removed rounding issue in nbnxn Ewald table
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commitdiff
2014-06-14
Berk Hess
Fixed PME bug with #OpenMP-threads a large prime
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commitdiff
2014-06-14
Erik Lindahl
Make sure figure legends are adapted to xmgr/xmgrace
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commitdiff
2014-06-13
Berk Hess
Changed appending file name error message
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commitdiff
2014-06-13
David van der Spoel
Fix memory-usage error in g_chi
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commitdiff
2014-06-13
Erik Lindahl
Force g_bond to use structure file
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commitdiff
2014-06-13
Berk Hess
Made shells work with the Verlet scheme
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commitdiff
2014-06-12
Berk Hess
Fixed perturbed wall interactions
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commitdiff
2014-06-12
Berk Hess
Made gmxcheck -rmsd work again with forces
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commitdiff
2014-06-12
Erik Lindahl
Make sure genrestr uses the disre_up2 parameter
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commitdiff
2014-06-11
Berk Hess
Made repl_ex time step more readable
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commitdiff
2014-06-11
Erik Lindahl
Avoid writing xvgr formatting with -xvg none
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commitdiff
2014-06-10
Rossen Apostolov
Print in higher precision repl_ex timestep.
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commitdiff
2014-06-10
Erik Lindahl
Process negative sigma correctly with combrule 2 or 3
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commitdiff
2014-06-09
Rossen Apostolov
Issue a warning for using gmx_rms -prev with large...
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commitdiff
2014-06-05
Berk Hess
Fixed shift and switch modifiers, particularly for...
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commitdiff
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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commitdiff
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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commitdiff
2014-05-22
Roland Schulz
Fix memory issue in solvate
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commitdiff
2014-05-22
Rossen Apostolov
Normal modes don't work currently with virtual sites...
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commitdiff
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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commitdiff
2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about using direction-periodic pulling.
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commitdiff
2014-05-20
Rossen Apostolov
Added a note about unsupported Verlet cutoff + Buckingham.
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commitdiff
2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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commitdiff
2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
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commitdiff
2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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commitdiff
2014-04-22
Roland Schulz
Fix memory error in asc format IO
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commitdiff
2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
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commitdiff
2014-04-09
Carlo Camilloni
Fixed g_rmsdist NOE calculation
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commitdiff
2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
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commitdiff
2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
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commitdiff
2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
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commitdiff
2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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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.
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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...
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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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