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Fixed indexing typo, and definition of Suzuki-Yashida constants array
[alexxy/gromacs.git]
/
src
/
2009-12-21
unknown
Fixed indexing typo, and definition of Suzuki-Yashida...
tree
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commitdiff
2009-12-20
Michael Shirts
Cleanup after last commit.
tree
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commitdiff
2009-12-20
Michael Shirts
Fixed some problems with calculation of dispersion...
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commitdiff
2009-12-20
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-20
Michael Shirts
Made default value of the number of nose-hoover chains...
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commitdiff
2009-12-20
Michael Shirts
now Nose-Hoover variables are written to mdebin only...
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commitdiff
2009-12-20
Michael Shirts
Fixed an issue with checkpointing not getting the first...
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commitdiff
2009-12-19
Teemu Murtola
Fixed interactive selection help.
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commitdiff
2009-12-19
Michael Shirts
changed output options to be more concise in the disper...
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commitdiff
2009-12-19
Michael Shirts
Some bug fixes for the dispersion correction.
tree
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commitdiff
2009-12-19
Michael Shirts
Changing the cpt file number; can't quite get it to...
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commitdiff
2009-12-19
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-12-19
Michael Shirts
Making the code thread safe (removing the static ints...
tree
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commitdiff
2009-12-17
Teemu Murtola
Velocities and forces for selections.
tree
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commitdiff
2009-12-17
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-17
Michael Shirts
added back in nosehoover_xi to tpr to avoid incompatibi...
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commitdiff
2009-12-17
Michael Shirts
Changed eiVV2 to eiVVAK, and "md-vv2" to "md-vv-avek...
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commitdiff
2009-12-17
Berk Hess
fixed typos in the g_msd description
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commitdiff
2009-12-17
Berk Hess
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-12-17
Berk Hess
corrected the g_msd description
tree
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commitdiff
2009-12-17
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-17
Peter Kasson
Minor fix for checkpointing.
tree
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commitdiff
2009-12-16
Erik Lindahl
Manual application of patch 5c076c352b4c8a43b52ab441691...
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commitdiff
2009-12-16
unknown
Fixed name clashes with pre-defined names in our favori...
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commitdiff
2009-12-16
Teemu Murtola
Use read_stdin_line() for selections from a pipe.
tree
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commitdiff
2009-12-16
Roland Schulz
Added CMake code to enable option of building "old...
tree
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commitdiff
2009-12-15
Sander Pronk
Fixes in autoconf and source for Math Kernel Library...
tree
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commitdiff
2009-12-15
Berk Hess
fixed the cycle counter n for the PME subdivision
tree
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commitdiff
2009-12-15
Berk Hess
added PME subdivision to cycle counters
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commitdiff
2009-12-14
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-12-14
Peter Kasson
Changed SSE typecasts back to #defines for portability...
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commitdiff
2009-12-14
Teemu Murtola
Better selection stdin handling.
tree
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commitdiff
2009-12-14
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-12-12
Erik Lindahl
Replaced acos-based method for calculating angles betwe...
tree
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commitdiff
2009-12-11
Peter Kasson
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-12-11
Erik Lindahl
Fixed signed/unsigned comparison mismatch in scanner...
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commitdiff
2009-12-11
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-12-11
Erik Lindahl
Fixed errors in vmdio.c when compiled with MSVC8, 64bit
tree
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commitdiff
2009-12-11
Per Larsson
Increased range and density in GB table
tree
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commitdiff
2009-12-11
Sander Pronk
thread_mpi: fixed 32-bit x86 atomics + a small bug...
tree
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commitdiff
2009-12-10
kasson
Added CMake code to enable option of building "old...
tree
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commitdiff
2009-12-10
kasson
Workarounds for md5.
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commitdiff
2009-12-09
Sander Pronk
Added MPI_Cart_sub() to thread_mpi.
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commitdiff
2009-12-09
Berk Hess
fixed g_rdf -s -xy hanging
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commitdiff
2009-12-07
David van der Spoel
Merge branch 'master' of git.gromacs.org:gromacs
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commitdiff
2009-12-05
Michael Shirts
fix for rerun printing
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commitdiff
2009-12-05
Michael Shirts
made some output fixes.
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commitdiff
2009-12-05
Michael Shirts
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-12-04
Erik Lindahl
typo in name for gmx_mm_castsi128_ps()
tree
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commitdiff
2009-12-04
Erik Lindahl
Fixed gromacs wrapper fot _mm_castsi128_ps intrinsic...
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commitdiff
2009-12-04
Michael Shirts
trying to get parallel version correct.
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commitdiff
2009-12-04
Michael Shirts
Rewrite of the half-step ekin for velocity verlet,...
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commitdiff
2009-12-03
Erik Lindahl
Committed all-angle-constraint fix from Peter Eastman...
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commitdiff
2009-12-03
Erik Lindahl
Enabled separate PME nodes(threads) with thread-mpi...
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commitdiff
2009-12-03
Sander Pronk
Fixed more g_bar output issues.
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commitdiff
2009-12-03
Sander Pronk
fixed indexing error in g_bar introduced by previous...
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commitdiff
2009-12-02
Berk Hess
fixed incorrect g_bar check for missing lambda values
tree
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commitdiff
2009-12-02
Erik Lindahl
Merge branch 'master' of git.gromacs.org:gromacs
tree
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commitdiff
2009-12-02
Erik Lindahl
Fixed mutex deadlock in gmx_fseek
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commitdiff
2009-12-01
Roland Schulz
union instead of two pointers to same address (brakes...
tree
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commitdiff
2009-11-30
Roland Schulz
a few more ffopen/ffclose fixes
tree
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commitdiff
2009-11-30
Roland Schulz
close all files with ffclose which are opened with...
tree
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commitdiff
2009-11-30
Roland Schulz
full license text for vmd files
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commitdiff
2009-11-30
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-11-30
Roland Schulz
reorganized so that it is easier to use vmdplugins...
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commitdiff
2009-11-30
Roland Schulz
fix of error introduced by me doing C++ fixes
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commitdiff
2009-11-30
Carsten Kutzner
g_tune_pme now does proper cleanup also with pull simul...
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commitdiff
2009-11-30
Sander Pronk
Improved formatting in output of g_bar.
tree
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commitdiff
2009-11-30
Sander Pronk
Fixed deadlock when debug>0.
tree
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commitdiff
2009-11-30
Michael Shirts
More changes to get it working with EkinAveEkin
tree
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commitdiff
2009-11-30
Michael Shirts
More fixes for correct pressure with EkinAveEkin
tree
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commitdiff
2009-11-30
Michael Shirts
Committing another fix!
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commitdiff
2009-11-30
Michael Shirts
Typo fix.
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commitdiff
2009-11-30
Michael Shirts
Fixed typo -- correct | to ||
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commitdiff
2009-11-30
Michael Shirts
Another try for getting parallel pressure computation...
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commitdiff
2009-11-30
Michael Shirts
Fix that will helpfully solve problems for parallel...
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commitdiff
2009-11-29
Michael Shirts
Fixed a bug introduced a few commits ago for iterative...
tree
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commitdiff
2009-11-29
Michael Shirts
Added some explanation on a code bit that may need...
tree
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commitdiff
2009-11-29
Michael Shirts
Added some minor typo fixes. Should check to make...
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commitdiff
2009-11-29
Michael Shirts
Reversion of last checking -- didn't help.
tree
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commitdiff
2009-11-29
Michael Shirts
Fix for set900npt with EkinAve
tree
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commitdiff
2009-11-29
Michael Shirts
Change for parallelization of pressure calculation...
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commitdiff
2009-11-29
Michael Shirts
Fix for parallel temperature and pressure on initial...
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commitdiff
2009-11-29
Michael Shirts
New attempt to correctly pass parallel information...
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commitdiff
2009-11-29
Michael Shirts
Typo fix
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commitdiff
2009-11-29
Michael Shirts
Revert "Attempt to get parallelization working correctly."
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commitdiff
2009-11-29
Michael Shirts
Attempt to make the pressure work in parallel!
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commitdiff
2009-11-29
Michael Shirts
Attempt to get parallelization working correctly.
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commitdiff
2009-11-28
Michael Shirts
Working for checkpointing in the same way as the CVS...
tree
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commitdiff
2009-11-28
Michael Shirts
Checkpoints now work in the single processor case
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commitdiff
2009-11-28
Michael Shirts
Majority of commits for correct checkpointing.
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commitdiff
2009-11-28
Roland Schulz
C++ Fixes for -with-x11 -enable-mpi
tree
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commitdiff
2009-11-27
Sander Pronk
Fixed more C++ issues: the selection parser, and a...
tree
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commitdiff
2009-11-27
Sander Pronk
C++ fixes: thread_mpi fixes
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commitdiff
2009-11-27
Sander Pronk
More C++ fixes: C++ build works (for me)!
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commitdiff
2009-11-27
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
tree
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commitdiff
2009-11-27
Roland Schulz
More C++ fixes (const char), some formating
tree
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commitdiff
2009-11-27
Sander Pronk
More C++ fixes: #include "gmx_ana.h" was missing in all
tree
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commitdiff
2009-11-27
Roland Schulz
Merge branch 'master' of git@git.gromacs.org:gromacs
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commitdiff
2009-11-27
Roland Schulz
More C++ fixes 2/2: header files were not included...
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commitdiff
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