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Make it harder for compiler to optimize away SIMD CMake tests
[alexxy/gromacs.git]
/
src
/
2014-06-24
Magnus Lundborg
Improved check to decide if to add chain/residue.
tree
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commitdiff
2014-06-24
Erik Lindahl
Make sure duplicates bondeds are set from hackblocks
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commitdiff
2014-06-24
Erik Lindahl
Clean up CMAP placement in parameter list
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commitdiff
2014-06-24
Erik Lindahl
Added multisimulation info to log/output
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commitdiff
2014-06-23
Erik Lindahl
Enable terminus-specific atom translation
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commitdiff
2014-06-23
Erik Lindahl
Enable 4-letter resname in PDB output, keeps more pdbinfo.
tree
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commitdiff
2014-06-23
Erik Lindahl
Enable xvgr output and labels for g_principal
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commitdiff
2014-06-23
Erik Lindahl
Disallow extracting V/F from XTC files in g_traj
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commitdiff
2014-06-23
Erik Lindahl
Warn if using nsteps=0 without continuation=yes
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commitdiff
2014-06-22
Erik Lindahl
Make log file option listing similar to mdp names
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commitdiff
2014-06-21
Vedran Miletić
Use ${CMAKE_INSTALL_LIBDIR} as lib directory for tng_io...
tree
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commitdiff
2014-06-21
Erik Lindahl
Make sure masses are copied from termini databases
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commitdiff
2014-06-20
Rossen Apostolov
Removed unused parameters and cleanup of inputrec.
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commitdiff
2014-06-19
Magnus Lundborg
Bumped the TNG library to the latest version.
tree
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commitdiff
2014-06-18
Mark Abraham
Made mdrun warn when generic kernels are used
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commitdiff
2014-06-13
Roland Schulz
Make nbnxn template and generated files match
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commitdiff
2014-06-12
Rossen Apostolov
Cleanup environment variables.
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commitdiff
2014-06-12
Erik Lindahl
Removed undocumented -map and -mdata options from g_sham.
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commitdiff
2014-06-12
Erik Lindahl
Always write output from genion
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commitdiff
2014-06-11
Berk Hess
Decoupled repl_ex_nst from nstcalcenergy
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commitdiff
2014-06-10
Berk Hess
Replaced gmx_hostname_num by gmx_physicalnode_id_hash
tree
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commitdiff
2014-06-09
Berk Hess
Set make_ndx max name length and count to 1024
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commitdiff
2014-06-09
Erik Lindahl
Fixed the output format of g_principal
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commitdiff
2014-06-09
Erik Lindahl
Modify single/double EPS to agree with ISO C
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commitdiff
2014-06-07
Erik Lindahl
Added package version to tng_io CMakelists.txt
tree
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commitdiff
2014-06-06
Mark Abraham
Merge release-4-6 into release-5-0
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commitdiff
2014-06-05
Berk Hess
Fix constraint virial with multiple time stepping
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commitdiff
2014-06-03
Mark Abraham
Use RNG correctly for v-rescale thermostat
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commitdiff
2014-06-02
Berk Hess
Fixed g_energy Einstein viscosity
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commitdiff
2014-06-02
Erik Lindahl
Added grompp checks for zero atom masses in state B
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commitdiff
2014-05-31
Magnus Lundborg
Fix bug writing TNG output from dump.
tree
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commitdiff
2014-05-31
Magnus Lundborg
Bug fix in the TNG library to improve reading.
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commitdiff
2014-05-31
David van der Spoel
Permit trjconv to read and write velocities with TNG...
tree
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commitdiff
2014-05-27
Roland Schulz
Merge release-4-6 into release-5-0
tree
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commitdiff
2014-05-24
Rossen Apostolov
Allow trjconv to keep some box dimensions unchanged.
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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...
tree
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commitdiff
2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
tree
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commitdiff
2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
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commitdiff
2014-05-22
Mark Abraham
Add fatal errors for VV and twin-range MTS
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commitdiff
2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
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commitdiff
2014-05-20
Mark Abraham
Fix copyright years for new code
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commitdiff
2014-05-20
Justin Lemkul
Improvements to the g_lie help description.
tree
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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
2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
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commitdiff
2014-05-18
Mark Abraham
Fix indenting of .tpr parameter dump in mdrun log file
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commitdiff
2014-05-16
David van der Spoel
Fixes a complicated bug in g_anaeig.
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commitdiff
2014-05-10
Roland Schulz
Merge release-4-6 into release-5-0
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commitdiff
2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
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commitdiff
2014-05-09
Berk Hess
Minor tweaks to the DD setup
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commitdiff
2014-05-09
Roland Schulz
Fix comparison of array to NULL
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commitdiff
2014-05-09
Roland Schulz
Merge "Merge branch release-4-6 into release-5-0" into...
tree
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commitdiff
2014-05-09
Roland Schulz
Fix OpenMP scope error
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commitdiff
2014-05-09
Roland Schulz
Fix OpenMP unproteced update bug
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commitdiff
2014-05-01
Teemu Murtola
Fix incorrect limits in FloatOptionStorage
tree
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commitdiff
2014-04-30
Roland Schulz
Fix usage of gmx_eof
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commitdiff
2014-04-29
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
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commitdiff
2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
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commitdiff
2014-04-29
Justin Lemkul
Made ORCA compile.
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commitdiff
2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
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commitdiff
2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
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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
2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
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commitdiff
2014-04-16
Roland Schulz
Fix whitespace
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commitdiff
2014-04-14
Roland Schulz
Improve language choice
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commitdiff
2014-04-10
Mark Abraham
Merge branch 'release-4-6' into release-5-0
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commitdiff
2014-04-10
Mark Abraham
Further fix to gmx tune-pme
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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...
tree
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commitdiff
2014-04-07
Teemu Murtola
Doxygen documentation for version.h
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commitdiff
2014-04-04
Teemu Murtola
Remove ancient SGI-specific code
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commitdiff
2014-04-04
Teemu Murtola
Clean up gmx_fatal.*
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commitdiff
2014-04-03
Mark Abraham
Move string-parsing code to where it can be reused
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commitdiff
2014-04-02
David van der Spoel
Removed possibility of compiling with GSL.
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commitdiff
2014-04-02
Teemu Murtola
Move string2.* to utility/cstringutil.*
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commitdiff
2014-04-02
Mark Abraham
Fixes for g_tune_pme for 5.0
tree
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commitdiff
2014-04-02
Mark Abraham
Fix bug accumulating nrank_pp_intranode on PME ranks
tree
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commitdiff
2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
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commitdiff
2014-04-02
Mark Abraham
Re-use gmx_greatest_common_divisor()
tree
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commitdiff
2014-04-01
Teemu Murtola
Move smalloc.h to utility/
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commitdiff
2014-03-31
Teemu Murtola
Remove #include <...> for local files in gmx-view
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commitdiff
2014-03-31
David van der Spoel
Fixed compilation issue in fgrid.cpp due to int/enum
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commitdiff
2014-03-31
Rossen Apostolov
Added CMake support for Extrae.
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commitdiff
2014-03-31
Teemu Murtola
Clean up smalloc.h
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commitdiff
2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
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commitdiff
2014-03-31
Teemu Murtola
Move some math headers away from legacyheaders/
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commitdiff
2014-03-31
Teemu Murtola
Remove dependency on commandline/ from oenv.cpp
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commitdiff
2014-03-30
Teemu Murtola
Clean up string2.h-related includes
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commitdiff
2014-03-29
Christian Wennberg
Free-energy support for LJ-PME
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commitdiff
2014-03-29
Teemu Murtola
Optimize intermodule dependencies
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commitdiff
2014-03-29
Teemu Murtola
Improve version information handling
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commitdiff
2014-03-28
Carsten Kutzner
Fix documentation issues for interactive MD module.
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commitdiff
2014-03-28
Christian Wennberg
New VDW kernel flavour for LJ-PME and updated group...
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commitdiff
2014-03-27
Teemu Murtola
Misc. Doxygen fixes
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commitdiff
2014-03-27
Teemu Murtola
Move thread_mpi to src/external/
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commitdiff
2014-03-26
Mark Abraham
Fix use of inline in IMD
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commitdiff
2014-03-26
Daniel Landau
Add Cray compiler support
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