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mdrun-gpu now doesn't output individual energy term, only the totals.
[alexxy/gromacs.git]
/
src
/
mdlib
/
mdebin.c
2010-09-25
Rossen Apostolov
mdrun-gpu now doesn't output individual energy term...
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2010-09-17
Berk Hess
Revert "added GB non-polar solvation energy term to...
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2010-09-17
Berk Hess
added GB non-polar solvation energy term to the log...
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2010-09-10
Berk Hess
made sure the energy history from a checkpoint file...
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2010-08-29
Sander Pronk
Made the dhdl_derivatives option do something when...
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2010-08-26
Sander Pronk
Free energy writing to ener.edr and four new options...
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2010-08-25
Rossen Apostolov
Redefine the default boolean type to gmx_bool.
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2010-08-23
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-21
Erik Lindahl
Dont write nonpolar surface energy to energy file if...
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2010-08-21
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-20
Sander Pronk
Added support for new mdp options controlling free...
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2010-08-20
Berk Hess
added dt to energy file frames
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2010-08-18
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-18
Erik Lindahl
Fix to write GB and surface energy to separate terms...
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2010-08-17
Michael Shirts
Merge branch 'release-4-5-patches' of git@git.gromacs...
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2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-09
Sander Pronk
Now correctly checkpoints on dhdl histograms/lists...
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2010-08-08
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
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2010-08-06
Sander Pronk
BAR calculations can now store energy histograms in...
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2010-07-24
Sander Pronk
New .edr file format: now supports blocks of arbitrary...
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2010-06-09
Gerrit Groenhof
Merge branch 'master' into qmmm
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2010-04-27
Berk Hess
resolved merge conflicts
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2010-04-17
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-04-08
Pär Bjelkmar
Merge branch 'master' of git.gromacs.org:gromacs
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2010-04-06
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-04-06
Berk Hess
added lambda to the dhdl.xvg subtitle
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2010-03-12
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-03-09
Berk Hess
added checksums for mdrun xvg output files
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2010-03-02
Roland Schulz
Merge branch 'release-4-0-patches'
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2010-02-18
Berk
removed some double initialization code in mdrun
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2010-02-10
Berk Hess
made g_bar read the temperature for the dhdl.xvg files
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2010-01-26
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2010-01-22
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-21
David van der Spoel
Fixed erroneous implementation of calculation of Cp...
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2010-01-19
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-18
Michael Shirts
Fixes for entry to and reading extended system variable...
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2010-01-17
Michael Shirts
Adding back in changes that mysteriously disappeared.
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2010-01-17
Michael Shirts
Revisions to harmonize velocity verlet with Berk's...
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2010-01-14
Berk Hess
removed superfluous dgdl from open_dhdl print
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2010-01-13
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-11
Michael Shirts
changes the nnhchains name to nhchainlength
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2010-01-11
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-07
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2010-01-05
Roland Schulz
Undo Michael's accidental commits with:
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2010-01-04
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2010-01-04
Michael Shirts
Improved output in mdebin.c
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2010-01-04
Michael Shirts
No longer need to specify fep-lambda every time --...
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2010-01-02
Michael Shirts
Revision of handling of foreign lambda bonds.
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2010-01-01
Michael Shirts
Latest revision of free energy changes.
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2009-12-29
Michael Shirts
Free energy now apparently working with multilambda.
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-21
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-20
Michael Shirts
now Nose-Hoover variables are written to mdebin only...
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2009-12-20
Michael Shirts
Fixed an issue with checkpointing not getting the first...
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2009-12-19
Michael Shirts
Committing to merge
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2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-30
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-27
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-27
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-11-26
Michael Shirts
Correction to use the reference pressure, not the exter...
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2009-11-26
Michael Shirts
Changed the pV term to the correct one, with the refere...
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2009-10-25
Michael Shirts
Made changes suggested by Berk.
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2009-10-16
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-10-07
Sander Pronk
Merge branch 'master' of git.gromacs.org:gromacs
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2009-10-07
Berk Hess
fixed missing energy group energies due to incorrect...
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2009-09-29
Michael Shirts
Fixes for parallel running
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2009-09-26
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-23
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-18
Michael Shirts
A number of changes to try to rationalize constraints...
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2009-09-14
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-09-14
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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2009-09-09
Michael Shirts
Merge branch 'master' of git://git.gromacs.org/gromacs
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2009-09-09
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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2009-09-07
Michael Shirts
A number of changes to gromacs_mrs. Almost working...
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2009-09-07
Roland Schulz
renamed gmx_step_t to gmx_large_int_t. gmx_large_int_t...
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2009-09-04
Berk Hess
proper out of range check for sizeof(off_t)=4 and large...
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2009-09-03
Berk Hess
fixed compiler warnings
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2009-09-03
Berk Hess
proper out of range check for sizeof(off_t)=4 and large...
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2009-08-30
kasson
Tool merge
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2009-08-27
David van der Spoel
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-08-21
Sander Pronk
Merge branch 'thread_mpi'. Threads should work for...
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2009-07-15
Carsten Kutzner
Merge branch 'master' of git@git.gromacs.org:gromacs
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2009-07-15
Berk Hess
updated the energy file format to store averages over...
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2009-07-06
Sander Pronk
more const-correctness fixes
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2009-07-02
Sander Pronk
Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...
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2009-07-02
Sander Pronk
fixed faulty fp_ene check in mdebin.c
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2009-07-01
Sander Pronk
enxio is thread safe (and quite possibly works)
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2009-06-30
Sander Pronk
added output_env_t type for querying time scales, and...
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2009-06-25
Sander Pronk
Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...
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2009-06-25
Sander Pronk
Fixed many thread-unsafe bits of code; only gmx_wallcyc...
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2009-06-24
Sander Pronk
Merge branch 'thread_mpi' of git@git.gromacs.org:gromac...
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2009-06-24
Sander Pronk
Many thread-safety fixes in mdlib; better error reporti...
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