| 2009-08-19 |
unknown | Compiles in MSVC with cmake |
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| 2009-08-19 |
Sander Pronk | removed *s files, improved cmake/configure thread detection |
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| 2009-08-19 |
Sander Pronk | Added full thread_mpi library, it may even compile... |
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| 2009-06-18 |
Sander Pronk | Merge branch 'thread_mpi' of git@git.gromacs.org:gromac... |
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| 2009-06-18 |
Berk Hess | removed static variables and rearranged some data struc... |
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| 2009-06-17 |
Sander Pronk | Merge branch 'thread_mpi' |
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| 2009-06-17 |
Berk Hess | removed static variables |
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| 2009-06-17 |
Sander Pronk | intial commit of thread_mpi (compiles, but does not... |
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| 2009-06-17 |
Berk Hess | Merge branch 'master' of git@git.gromacs.org:gromacs |
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| 2009-06-17 |
Berk Hess | fixed a segv due to the recent cginfo change with mulit... |
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| 2009-06-16 |
Roland Schulz | inconsistency check for simulatenous hard violation... |
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| 2009-06-16 |
Berk Hess | fixed charged group move too far error with triclinic... |
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| 2009-06-15 |
Berk Hess | Merge branch 'master' of git@git.gromacs.org:gromacs |
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| 2009-06-15 |
Berk Hess | changed the global cginfo array to an array per molecul... |
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| 2009-06-12 |
Berk Hess | implemented a low memory usage global to local atom... |
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| 2009-06-11 |
Berk Hess | removed superfluous memory allocation, helps a lot... |
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| 2009-06-10 |
Berk Hess | added counters for DD load and DLB bounds communication... |
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| 2009-06-10 |
Berk Hess | Merge branch 'master' of git@git.gromacs.org:gromacs |
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| 2009-06-10 |
Berk Hess | Fixed a bug when DLB gets turned on, introduced in... |
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| 2009-06-10 |
Teemu Murtola | Merge branch 'char-valued-selmethods' |
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| 2009-06-08 |
Berk Hess | Fixed DLB cell_size not being up to date when staggerin... |
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| 2009-06-04 |
Erik Lindahl | Removed Id tags from master branch since they will... |
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| 2009-06-03 |
lindahl | Fixed warnings when GNU C++ 4.3 is used. |
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| 2009-06-03 |
hess | updated for C++ compilation |
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| 2009-06-02 |
hess | fixed the 2D PME maxshift calculation |
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| 2009-06-01 |
hess | implemented the PP PME communication for 2D PME |
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| 2009-05-26 |
hess | made simuations without cut-off work with DD |
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| 2009-05-19 |
hess | some minor fixes for unbound systems with DD |
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| 2009-05-18 |
hess | implemented vacuum simulations with DD |
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| 2009-04-28 |
hess | implemented grid neighbor searching without pbc, does... |
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| 2009-04-21 |
lindahl | Parallel domain decomposition support for Generalized... |
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| 2009-04-09 |
hess | replaced the global buf vector by local vectors |
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| 2009-04-08 |
hess | replaced the word zone by cell for domain decomposition... |
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| 2009-03-28 |
rschulz | md.c: berk reverted additional parameters to global_stat |
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| 2009-03-24 |
rschulz | write_dd_pdb if missing interactions |
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| 2009-03-20 |
hess | fixed instability in DLB which could cause the imbalanc... |
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| 2009-03-07 |
lindahl | Bugfixes to make gromacs compile in MS visual studio... |
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| 2009-02-02 |
hess | changed most step count variables from int to gmx_step_t |
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| 2009-01-30 |
lindahl | Initial commit of generalized born electrostatics.... |
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| 2009-01-12 |
hess | added ncg_force to forcerec |
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| 2008-12-12 |
hess | added check for angular comm removal |
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| 2008-11-22 |
hess | added interaction type and atoms prints to the maximum... |
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| 2008-11-19 |
hess | fixed mdrun continuing after fatal_error in init_domain... |
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| 2008-11-13 |
hess | put the local range dependent forcerec allocation code... |
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| 2008-11-13 |
hess | reduced fr->hcg to ncg_home, this only increasing the... |
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| 2008-11-13 |
hess | implemented routines to communicate a real for each... |
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| 2008-10-26 |
hess | reduced the triclinic 3D DD atom communication by up... |
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| 2008-10-23 |
hess | Fixed incorrect zone limits with multiple pulses with... |
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| 2008-09-21 |
hess | fixed the slight kinetic energy mismatch at continuatio... |
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| 2008-09-19 |
hess | updated for the additional energy state entries |
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| 2008-09-19 |
lindahl | Implemented automatic renaming and optional appending... |
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| 2008-09-16 |
hess | fixed bugs which caused crashes when the first decompos... |
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| 2008-09-01 |
lindahl | Fixed percent signs in format strings that are fed... |
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| 2008-08-28 |
hess | fixed cut-off bugs introduced recently (could not produ... |
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| 2008-08-27 |
lindahl | Added copyright headers to domdec implementations. |
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| 2008-08-27 |
hess | fixed some incorrect limits in error prints under certa... |
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| 2008-08-26 |
hess | Added hidden option to turn off the special bonded... |
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| 2008-08-25 |
hess | implemented automatic dynamic load balancing option |
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| 2008-08-22 |
hess | implemented automated DD bonded distance cut-off (... |
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| 2008-08-21 |
hess | implemented special bonded atom communication when... |
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| 2008-08-12 |
hess | introced a new structure for the local topology in... |
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| 2008-08-08 |
hess | the missing atoms error now prints a proper multi-bonde... |
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| 2008-08-08 |
hess | reformatted the flops and performance output |
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| 2008-08-06 |
hess | fixed bug that caused corruption of charge group indice... |
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| 2008-08-06 |
hess | fixed cut-off for multi-body interactions which was... |
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| 2008-08-05 |
hess | t_topology is now partially replaced by gmx_mtop_t... |
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| 2008-07-31 |
rschulz | Roland: accidently commited debug output with bluegene fix |
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| 2008-07-31 |
rschulz | Roland: The #include statements didn't match the names... |
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| 2008-07-30 |
hess | fixed bug that made DD hang at start up |
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| 2008-07-28 |
hess | removed the global indices for the lincs code, now... |
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| 2008-07-24 |
hess | implemented velocity rescaling thermostat and fixed... |
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| 2008-07-22 |
hess | minor changes to the set_dd_cell_sizes calls, completed... |
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| 2008-07-21 |
hess | implemented mpi_scatterv and mpi_gatherv for coordinate... |
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| 2008-07-20 |
rschulz | lossf>5 must have been a typo because it is not in... |
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| 2008-07-11 |
hess | some more preparation for 2D PME decomposition |
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| 2008-07-11 |
hess | fixed incorrect computation of the PME coordinate commu... |
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| 2008-06-18 |
hess | fixed binary exact checkpoint continuation with pressur... |
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| 2008-06-12 |
hess | changed atom number prints in bonded interactions to... |
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| 2008-06-06 |
hess | partial implementation for 2D PME decomposition and... |
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| 2008-05-03 |
lindahl | Fixed bugs for normal modes introduced by the domain... |
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| 2008-04-15 |
hess | fixed checkpointing for parallel SD simulations |
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| 2008-04-11 |
hess | implemented checkpoint files |
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| 2008-03-26 |
hess | removed the requirement for 3Dfft that nkx should be... |
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| 2008-03-18 |
hess | added missing include |
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| 2008-03-18 |
hess | The PME grid is now automatically enlarged when it... |
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| 2008-03-17 |
hess | fixed a segv when trying to guess npme with nnodes... |
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| 2008-03-13 |
hess | fixed bugs introduced with screw pbc |
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| 2008-03-13 |
hess | minor fix for the previous revision |
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| 2008-03-13 |
hess | fixed incorrect coordinates in first trajectory frame |
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| 2008-03-11 |
hess | implemented screw pbc |
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| 2008-03-04 |
hess | the position restraints no longer contribute to the... |
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| 2008-03-03 |
hess | added an fflush |
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| 2008-02-28 |
hess | fixed a bug in reloading an old state |
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| 2008-02-25 |
hess | fixed bug with dlb introduced two revisions ago |
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| 2008-02-20 |
hess | added a proper ddp_count state indicator for the cg... |
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| 2008-02-14 |
hess | added mdrun option -dds to set the scaling margin for dlb |
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| 2008-02-13 |
hess | slightly improved the npulse calculation algorithm |
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| 2008-02-13 |
hess | implemented box shape preservation for (semi)isotropic... |
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| 2008-02-02 |
hess | removed a array from t_block for cgs and mols, renamed... |
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| 2008-02-01 |
hess | made SHAKE within charge groups work with domain decomp... |
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