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Fix bug accumulating nrank_pp_intranode on PME ranks
2014-04-02
Mark Abraham
Fix bug accumulating nrank_pp_intranode on PME ranks
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2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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2014-04-02
Mark Abraham
Re-use gmx_greatest_common_divisor()
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2014-04-01
Teemu Murtola
Move smalloc.h to utility/
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2014-03-31
David van der Spoel
Fixed compilation issue in fgrid.cpp due to int/enum
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2014-03-31
Mark Abraham
Remove quote
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2014-03-31
Rossen Apostolov
Added CMake support for Extrae.
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2014-03-31
Teemu Murtola
Clean up smalloc.h
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2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
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2014-03-31
Roland Schulz
Disable shared libraries by default for mdrun-only
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2014-03-31
Teemu Murtola
Remove dependency on commandline/ from oenv.cpp
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2014-03-29
Christian Wennberg
Free-energy support for LJ-PME
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2014-03-29
Teemu Murtola
Optimize intermodule dependencies
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2014-03-29
Teemu Murtola
Improve version information handling
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2014-03-29
Teemu Murtola
Better include dependency graph generator
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2014-03-28
Carsten Kutzner
Fix documentation issues for interactive MD module.
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2014-03-28
Christian Wennberg
New VDW kernel flavour for LJ-PME and updated group...
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2014-03-26
Daniel Landau
Add Cray compiler support
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2014-03-26
Carsten Kutzner
Documentation house-keeping in file swapcoords.c
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2014-03-26
Martin Hoefling
Interactive Molecular Dynamics (IMD)
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2014-03-23
Mark Abraham
Keep CMake quiet about non-detection of optional stuff
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2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
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2014-03-23
Berk Hess
CUDA cut-off kernels now shift exclusion energies
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2014-03-23
Mark Abraham
Fix print_date_and_time
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2014-03-18
Roland Schulz
Fix dependencies on config.h for typedefs.h
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2014-03-18
Christian Wennberg
Bugfix in LJ-PME without electrostatics
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2014-03-18
Mark Abraham
Removed more stuff related to gmx.ff and gmx2.ff
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2014-03-18
Teemu Murtola
Remove interactive help from core selection parser
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2014-03-18
Teemu Murtola
Improve interactive selection input
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2014-03-17
Rossen Apostolov
Cleaned up endif/else-s in CMakeLists.txt and *.cmake...
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2014-03-17
Mark Abraham
Merge "Merge branch release-4-6"
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2014-03-17
Mark Abraham
Fix perturbation to Verlet scheme when not perturbing
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2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
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2014-03-11
Mark Abraham
Fix MKL linking
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2014-03-11
Mark Abraham
Avoid array-bounds warnings with gcc 4.8.2
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2014-03-11
Roland Schulz
Simplify gmxTestLibXml2
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2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
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2014-03-11
Teemu Murtola
Fix misc. Doxygen issues
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2014-03-11
Roland Schulz
Fix CheckCXXCompilerFlag
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2014-03-11
Szilárd Páll
Bump required CUDA version to 4.0
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2014-03-11
Roland Schulz
Replace inline with gmx_inline
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2014-03-10
Mark Abraham
Fix dependency on swapcoords enums
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2014-03-06
Roland Schulz
Remove KERNEL_WIDTH
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2014-03-06
Rossen Apostolov
Removed the deprecated gmx.ff and gmx2.ff.
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2014-03-06
Roland Schulz
Use gmx_int64_t for gmx_off_t
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2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
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2014-03-06
ngoga
Martini CG - Combined angle-torsion potentials
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2014-03-06
David van der Spoel
Six new quotes from classic literature.
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2014-03-05
Roland Schulz
Remove dependency on TNG in trxio.h
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2014-03-05
Roland Schulz
Report MIC SIMD correctly
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2014-03-05
Mark Abraham
Merge "Merge release-4-6 into master"
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2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
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2014-03-05
Roland Schulz
Check zlib can actually be linked
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2014-03-05
Roland Schulz
Avoid segfault when comparing tpr
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2014-03-04
Mark Abraham
Add enum and docs for using tpx_version
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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
Teemu Murtola
Move default library path search to program context
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2014-03-01
Mark Abraham
Add fatal error for Andersen+constraints+DD
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2014-03-01
Christoph Junghans
switch ld_seed from int to gmx_int64_t
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2014-03-01
Szilard Pall
Added CUDA LJ-PME nbnxn kernels
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2014-02-27
Teemu Murtola
Improve support for data sets in C++ tools
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2014-02-27
Szilard Pall
CUDA kernels for switched LJ
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2014-02-27
Teemu Murtola
Improve floating point comparisons in unit tests
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2014-02-26
Berk Hess
Free-energy now works with the Verlet scheme
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2014-02-26
Alexey Shvetsov
Fix -Wmaybe-uninitialized warnings in some files
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2014-02-26
Teemu Murtola
Misc. Doxygen build system improvements
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2014-02-26
Erik Lindahl
Added message to warn that group kernels are deprecated.
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2014-02-26
Michael Shirts
Updating and improving Andersen thermostat documentation
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2014-02-26
Roland Schulz
ICC aliasing optimization flags
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2014-02-26
Roland Schulz
Replace all mdrun rngs with cycle based rng
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2014-02-26
Mark Abraham
Add ThreadSanitizer build type
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2014-02-25
Berk Hess
Fixes seperate PME nodes without LJ-PME
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2014-02-24
Berk Hess
Fixed bug with LJ pot-switch in 4xN kernels
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2014-02-24
Mark Abraham
Permit warning-free use of Andersen thermostat
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2014-02-24
Mark Abraham
Suppress icc warning for Boost 1.55 use of #pragma...
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2014-02-23
Rossen Apostolov
Removed deprecated Encad FF.
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2014-02-21
Roland Schulz
Fix load_lj_pair_params2 for MIC
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2014-02-21
Roland Schulz
Updated Boost to latest 1.55.0
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2014-02-21
Roland Schulz
Merge "Merge release-4-6 into master"
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2014-02-20
Mark Abraham
Remove particle decomposition
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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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2014-02-20
Mark Abraham
Add integration tests for replica exchange
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2014-02-20
Roland Schulz
Fix Reference Build
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2014-02-20
Teemu Murtola
Add documentation for using Doxygen
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2014-02-19
Mark Abraham
Make some variable names less cryptic
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2014-02-18
Mark Abraham
Fix harmless bug with combination of group and twin...
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2014-02-17
Roland Schulz
Enable more warnings
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2014-02-16
Carsten Kutzner
Small enhancement of computational electrophysiology...
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2014-02-16
Teemu Murtola
Improve man page formatting slightly
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2014-02-16
Teemu Murtola
Fix default enum values in help output
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2014-02-13
Magnus Lundborg
Removed option to use OpenMP with the TNG library.
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2014-02-12
Mark Abraham
Re-fix compiler warnings with scanner.cpp
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2014-02-11
Mark Abraham
Split genbox into 'solvate' and 'insert-molecules'
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2014-02-11
David van der Spoel
Fixed another vmdio issue.
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2014-02-11
Erik Lindahl
First part of commit for redesigned SIMD module - namechanges.
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2014-02-11
Magnus Lundborg
Added information about how to cite the TNG paper.
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2014-02-09
Mark Abraham
Move orientation restraints checks inside init function
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2014-02-09
Teemu Murtola
Refactor new help formatting implementation
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