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Merge branch 'release-4-5-patches' of git.gromacs.org:gromacs into release-4-5-patches
[alexxy/gromacs.git]
/
src
/
2010-08-18
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-18
Rossen Apostolov
Fixed the execution order in OpenMM so that the generat...
tree
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commitdiff
2010-08-18
Christoph Junghans
cmake: add so version to libs
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commitdiff
2010-08-18
Christoph Junghans
port lib suffixes to cmake
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commitdiff
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-18
Erik Lindahl
Fix to write GB and surface energy to separate terms...
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commitdiff
2010-08-18
Berk Hess
reduced the warning limit for Berendsen T-coupling...
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commitdiff
2010-08-18
Berk Hess
removed the bNEMD boolean from the main MD loop and...
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commitdiff
2010-08-18
Berk Hess
added some comment to group grompp assignment options
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commitdiff
2010-08-18
Berk Hess
added group comparison to gmxcheck and print groups...
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commitdiff
2010-08-18
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-18
Erik Lindahl
Enabled double precision all-vs-all kernels. Tested...
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commitdiff
2010-08-18
Berk Hess
fixed possible pathe string buffer overflow in get_libdir
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commitdiff
2010-08-18
Erik Lindahl
Fixed simple typo in last commit
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commitdiff
2010-08-18
Erik Lindahl
Fixed previous nasm-segv bug for intel-syntax SSE in...
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commitdiff
2010-08-17
Erik Lindahl
Fixed 64-bit bug in SSE assembly (only visible with...
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commitdiff
2010-08-17
Erik Lindahl
Worked around an internal compiler error for MSVC when...
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commitdiff
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-17
Erik Lindahl
Deprecated -ins option to g_hbond since nobody seems...
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commitdiff
2010-08-17
Sander Pronk
fsync fix for FAH core.
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commitdiff
2010-08-17
Erik Lindahl
Copied all-vs-all change from x86-64 to ia32 kernels too
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commitdiff
2010-08-17
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-17
Erik Lindahl
Fixed potential error in coulomb energy, and maybe...
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commitdiff
2010-08-17
Christoph Junghans
store custom GMX defines in pkgconfig files for cmake
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commitdiff
2010-08-17
Christoph Junghans
store custom GMX defines in pkgconfig files for autotools
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commitdiff
2010-08-17
Berk Hess
added function rescale_velocities
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commitdiff
2010-08-17
Roland Schulz
Use always DIR_SEPARATOR
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commitdiff
2010-08-17
Roland Schulz
Fix two Windows futil bugs:
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commitdiff
2010-08-17
Roland Schulz
fixed spelling mistake introduced by 303d4543
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commitdiff
2010-08-16
Rossen Apostolov
Removed the nb_kernel4xx_intel_syntax.c entries from...
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commitdiff
2010-08-16
Rossen Apostolov
Added support for improper dihedrals needed for CHARMM...
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commitdiff
2010-08-16
Berk Hess
gmx_rmpbc now guesses ePBC again for each frame
tree
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commitdiff
2010-08-16
Berk Hess
gmx_rmpbc gets natoms passed again, without natoms...
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commitdiff
2010-08-16
Berk Hess
put omp pragma's in fft5d.c between ifdef's
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commitdiff
2010-08-16
Sander Pronk
Fixed xdr3dfcoord thread safety issues.
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commitdiff
2010-08-16
Sander Pronk
Moved the OS-dependent part of gmx_fio_fsync() to futil.c
tree
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commitdiff
2010-08-16
Berk Hess
added openmp pragma's for the fft5d transpose routines
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commitdiff
2010-08-16
Berk Hess
fixed mdrun writes tpidist.xvg on all nodes
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commitdiff
2010-08-16
Berk Hess
fixed segv in mdrun with replica exchange
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commitdiff
2010-08-16
Berk Hess
fixed fatal error in mdrun file appending with -multi...
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commitdiff
2010-08-14
Sander Pronk
Fixed an issue with gmx_copy_file that would allow...
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commitdiff
2010-08-13
Teemu Murtola
Cosmetic fixes for selection parsing.
tree
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commitdiff
2010-08-13
Berk Hess
gmxcheck now prints rmsd's as %g iso %f
tree
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commitdiff
2010-08-13
Berk Hess
moved full precision real format definition to simple.h
tree
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commitdiff
2010-08-13
hess
fixed apme bug that caused slightly incorrect results...
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commitdiff
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Added double precision SSE2 generalized born kernels...
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commitdiff
2010-08-12
Berk Hess
reverted the last, non-cosmetic change to pme.c
tree
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commitdiff
2010-08-12
Berk Hess
minor cosmetic changes in pme.c
tree
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commitdiff
2010-08-12
Rossen Apostolov
OpenMM: added support for AmberFF proper/improper torsi...
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commitdiff
2010-08-12
Berk Hess
made the pdb2gmx occupancy warning more obvious
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commitdiff
2010-08-12
Berk Hess
fixed incorrect pdb2gmx output with multiple (altloc...
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commitdiff
2010-08-12
Erik Lindahl
Added ia32 all-vs-all kernels
tree
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commitdiff
2010-08-12
Erik Lindahl
Updated autoconf to work with renamed SSE2 x86-64 asm...
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commitdiff
2010-08-12
Erik Lindahl
Renamed SSE2 x86-64 asm test file to be consistent...
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commitdiff
2010-08-12
Erik Lindahl
Fixed typo to detect both x86_64->i386 and i386->x86_64...
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commitdiff
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Fixed a naming error introduced yesterday in 32bit...
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commitdiff
2010-08-12
Erik Lindahl
Fixed compiler errors for MSVC inline intrinsics and...
tree
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commitdiff
2010-08-12
Erik Lindahl
Fixed checkpoint problem in 32 bits. We should always...
tree
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commitdiff
2010-08-12
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Removed extra TER records after chains we think are...
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commitdiff
2010-08-12
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-12
Erik Lindahl
Fixed SSE kernels in double precision for Cmake, workin...
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commitdiff
2010-08-11
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-11
Erik Lindahl
Cmake and Nasm support for windows
tree
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commitdiff
2010-08-11
Berk Hess
removed -merge from the pdb2gmx manual and clarified...
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commitdiff
2010-08-11
Rossen Apostolov
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-11
Berk Hess
fixed bug that caused a segv when snew failed
tree
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commitdiff
2010-08-11
Rossen Apostolov
Fix for CMake builds so that they don't fail even when...
tree
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commitdiff
2010-08-11
Teemu Murtola
Fixed non-interactive stdin selection parsing.
tree
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commitdiff
2010-08-10
Erik Lindahl
Moved four more SSE assembly files to avoid double...
tree
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commitdiff
2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-10
Erik Lindahl
Changes to make Cmake work under windows again
tree
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commitdiff
2010-08-10
Erik Lindahl
Renamed intel syntax assembly files to avoid double...
tree
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commitdiff
2010-08-10
Rossen Apostolov
Fixed a typo in src/tools/CMakeLists.txt.
tree
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commitdiff
2010-08-10
Erik Lindahl
Added NASM Cmake support
tree
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commitdiff
2010-08-10
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-10
Teemu Murtola
Fixed a segfault in selection code.
tree
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commitdiff
2010-08-10
Rossen Apostolov
Added missing NULL in chainsep enum in pdb2gmx.
tree
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commitdiff
2010-08-10
Erik Lindahl
MAYBE a fix for Berk's Heme problem. Needs testing
tree
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commitdiff
2010-08-10
Berk Hess
removed pdb2gmx -cysh hidden option that should have...
tree
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commitdiff
2010-08-09
Sander Pronk
Small fix to deal with possible overflows in dh binning.
tree
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commitdiff
2010-08-09
Teemu Murtola
Fixed compiler warnings in qm_orca.c.
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commitdiff
2010-08-09
Teemu Murtola
More PME-User-Switch fixes.
tree
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commitdiff
2010-08-09
Berk Hess
made mdrun -seppot work with threads and -seppot now...
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commitdiff
2010-08-09
Teemu Murtola
Fixes for PME-User-Switch.
tree
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commitdiff
2010-08-09
Sander Pronk
Now correctly checkpoints on dhdl histograms/lists...
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commitdiff
2010-08-09
Berk
env.var. GMX_NB_GENERIC no turns off solvent optimizati...
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commitdiff
2010-08-09
Berk
added exclusion check for cg-cg innerloops
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commitdiff
2010-08-08
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-08
Berk
moved nstcalcenergy just before nstenergy in mdp, log...
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commitdiff
2010-08-06
Roland Schulz
Merge branch 'release-4-5-patches' of ssh://git.gromacs...
tree
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commitdiff
2010-08-06
Roland Schulz
cleanup: GMX_CG_INNERLOOP isn't used anymore
tree
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commitdiff
2010-08-06
Sander Pronk
BAR calculations can now store energy histograms in...
tree
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commitdiff
2010-08-06
Berk Hess
Merge branch 'release-4-5-patches' of git@git.gromacs...
tree
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commitdiff
2010-08-06
Berk Hess
corrected the (irrelevant) default ir->gb_dielectric_of...
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commitdiff
2010-08-06
Teemu Murtola
Added a comment about ICC warnings in parser.y.
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commitdiff
2010-08-06
Erik Lindahl
Merge branch 'release-4-5-patches' of git.gromacs.org...
tree
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commitdiff
2010-08-06
Erik Lindahl
Fixed incorrect #endif -> #else that caused the C all...
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commitdiff
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