BioD PNPI Git Repos - alexxy/gromacs.git/history

biod.pnpi.spb.ru / alexxy / gromacs.git / history

[alexxy/gromacs.git] / src / kernel / md.c

2010-08-25	Rossen Apostolov	Redefine the default boolean type to gmx_bool.	blob \| commitdiff \| raw
2010-08-21	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-20	Sander Pronk	Added support for new mdp options controlling free...	blob \| commitdiff \| raw \| diff to current
2010-08-19	Michael Shirts	Additional fixes to the nsttcouple and nstpcouple worki...	blob \| commitdiff \| raw \| diff to current
2010-08-19	Michael Shirts	Proposed fix for v-rescale and berendsen for velocity...	blob \| commitdiff \| raw \| diff to current
2010-08-19	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-18	Michael Shirts	Changed the way energy conservation bookeeping is done.	blob \| commitdiff \| raw \| diff to current
2010-08-18	Berk Hess	removed the bNEMD boolean from the main MD loop and...	blob \| commitdiff \| raw \| diff to current
2010-08-17	Michael Shirts	Merge branch 'release-4-5-patches' of git@git.gromacs...	blob \| commitdiff \| raw \| diff to current
2010-08-13	Michael Shirts	Trying to get vscale working with vv.	blob \| commitdiff \| raw \| diff to current
2010-08-09	Michael Shirts	First pass at getting VV / v-rescale formula correct.	blob \| commitdiff \| raw \| diff to current
2010-08-07	Michael Shirts	Eliminated some commented out code.	blob \| commitdiff \| raw \| diff to current
2010-08-06	Erik Lindahl	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-04	Berk Hess	removed commrec->nthreads from FAHCORE code	blob \| commitdiff \| raw \| diff to current
2010-08-03	Berk Hess	made vrescale and Berendsen tcouple work with VV, altho...	blob \| commitdiff \| raw \| diff to current
2010-08-01	David van der Spoel	Merge branch 'release-4-5-patches' of git.gromacs.org...	blob \| commitdiff \| raw \| diff to current
2010-08-01	Berk	added nstpcouple-nlist change with twin-range in grompp...	blob \| commitdiff \| raw \| diff to current
2010-07-30	Erik Lindahl	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-30	Berk	minor update for nst change	blob \| commitdiff \| raw \| diff to current
2010-07-30	Berk	added mdp parameters nsttcouple and nstpcouple	blob \| commitdiff \| raw \| diff to current
2010-07-30	Erik Lindahl	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-30	Berk	commented out nthreads and threadid in t_commrec to...	blob \| commitdiff \| raw \| diff to current
2010-07-12	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-11	Michael Shirts	Fixed initial display of temperature for md-vv-avek	blob \| commitdiff \| raw \| diff to current
2010-07-10	Michael Shirts	Fixed minor formatting conflict.	blob \| commitdiff \| raw \| diff to current
2010-07-08	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-08	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-07-07	Peter Kasson	Changed #ifdef option to allow forced trr write on...	blob \| commitdiff \| raw \| diff to current
2010-06-27	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-27	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-27	Michael Shirts	*Started to add support of nstcalcenergy to vv versions...	blob \| commitdiff \| raw \| diff to current
2010-06-24	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-23	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-06-22	Sander Pronk	Most (if not all) file operations are now thread safe.	blob \| commitdiff \| raw \| diff to current
2010-06-20	Michael Shirts	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-18	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-06-17	Maarten Wolf	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Berk Hess	fix for the previous mdrun -rerun commit	blob \| commitdiff \| raw \| diff to current
2010-06-17	Berk Hess	mdrun -rerun now reads the rerun traj only on the maste...	blob \| commitdiff \| raw \| diff to current
2010-06-17	Berk Hess	minor update for previous replex bugfix	blob \| commitdiff \| raw \| diff to current
2010-06-17	Carsten Kutzner	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-17	Berk Hess	fixed mdrun -rerun giving NaN with dispcorr	blob \| commitdiff \| raw \| diff to current
2010-06-17	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-11	Berk Hess	fixed mdrun counter resetting issues	blob \| commitdiff \| raw \| diff to current
2010-06-11	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-11	Michael Shirts	Fixed various logic problems preventing proper energy...	blob \| commitdiff \| raw \| diff to current
2010-06-10	Erik Marklund	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-10	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-10	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-06-10	Berk Hess	fixed uninitialized variable in do_md	blob \| commitdiff \| raw \| diff to current
2010-06-09	Gerrit Groenhof	Merge branch 'master' into qmmm	blob \| commitdiff \| raw \| diff to current
2010-05-19	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-19	Teemu Murtola	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-19	Berk Hess	fixed mdrun unwantingly modifying nstenergy and nstlog	blob \| commitdiff \| raw \| diff to current
2010-05-16	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-16	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Sander Pronk	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-12	Sander Pronk	Now does something useful with the USR1 signal.	blob \| commitdiff \| raw \| diff to current
2010-05-12	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-11	Sander Pronk	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-11	Sander Pronk	Further changes to the signal handling.	blob \| commitdiff \| raw \| diff to current
2010-05-10	Sander Pronk	Cleaned up signal handling code.	blob \| commitdiff \| raw \| diff to current
2010-05-07	Szilard Pall	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-05-07	Berk Hess	Merge commit 'origin/2dpme'	blob \| commitdiff \| raw \| diff to current
2010-05-06	Berk Hess	fixed some details for nstcalcenergy>1	blob \| commitdiff \| raw \| diff to current
2010-05-02	David van der Spoel	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-30	Berk Hess	Merge commit 'origin/master' into 2dpme	blob \| commitdiff \| raw \| diff to current
2010-04-30	Berk Hess	fixed multiple print of run termination message	blob \| commitdiff \| raw \| diff to current
2010-04-27	Berk Hess	resolved merge conflicts	blob \| commitdiff \| raw \| diff to current
2010-04-04	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-04-01	Rossen Apostolov	Minor fixes of typos.	blob \| commitdiff \| raw \| diff to current
2010-03-24	Per Larsson	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-23	Berk Hess	fixed some valgrind warnings	blob \| commitdiff \| raw \| diff to current
2010-03-15	Sander Pronk	Now auto-detects the number of hardware threads and...	blob \| commitdiff \| raw \| diff to current
2010-03-12	David van der Spoel	Merge branch 'master' of git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-11	Berk Hess	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-11	Szilard Pall	Renamed md_openmm into openmm_wrapper, and do_md_openmm...	blob \| commitdiff \| raw \| diff to current
2010-03-11	Rossen Apostolov	do_md_opennmm.h (aka patched) now works but the time...	blob \| commitdiff \| raw \| diff to current
2010-03-11	Rossen Apostolov	Initial porting, do_md_openmm_nopatch.h is used.	blob \| commitdiff \| raw \| diff to current
2010-03-07	Roland Schulz	Merge branch 'master' of git@git.gromacs.org:gromacs	blob \| commitdiff \| raw \| diff to current
2010-03-05	Berk Hess	added gmx_fatal_collective and removed gmx_fatal.h...	blob \| commitdiff \| raw \| diff to current
2010-03-04	Berk Hess	grouped VV conditionals into one conditional	blob \| commitdiff \| raw \| diff to current
2010-03-02	Roland Schulz	Merge branch 'release-4-0-patches'	blob \| commitdiff \| raw \| diff to current
2010-02-25	Sander Pronk	Fixed some signal handler issues, moved sighandler...	blob \| commitdiff \| raw \| diff to current
2010-02-24	Sander Pronk	More signal fixes - disabled SIGINT on Windows.	blob \| commitdiff \| raw \| diff to current
2010-02-24	Sander Pronk	Signal handler now listens to SIGINT (ctrl-c).	blob \| commitdiff \| raw \| diff to current
2010-02-24	Berk Hess	fixed incorrect wallcycle count for update	blob \| commitdiff \| raw \| diff to current
2010-02-24	Berk Hess	fixed checkpoints not being written	blob \| commitdiff \| raw \| diff to current
2010-02-19	Berk	replaced the 5 boolean parameters for write_traj by...	blob \| commitdiff \| raw \| diff to current
2010-02-18	Berk	removed some double initialization code in mdrun	blob \| commitdiff \| raw \| diff to current
2010-02-17	Berk	removed unnecessary state copy in do_md	blob \| commitdiff \| raw \| diff to current
2010-02-17	Berk Hess	some clean-up in the VV code in do_md and fixed the...	blob \| commitdiff \| raw \| diff to current
2010-02-17	Berk Hess	synchronized checkpointing and termination with mdrun...	blob \| commitdiff \| raw \| diff to current
2010-02-16	Berk Hess	fixed global signaling with VV	blob \| commitdiff \| raw \| diff to current
2010-02-15	Berk	fixed mssing checkpointing, introduced in previous...	blob \| commitdiff \| raw \| diff to current
2010-02-15	Berk	fixed checkpointing deadlock introduced in previous...	blob \| commitdiff \| raw \| diff to current
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