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fix false positive gcc 4.7 warning in libxdrf
[alexxy/gromacs.git]
/
src
/
2012-10-25
Szilárd Páll
fix false positive gcc 4.7 warning in libxdrf
tree
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commitdiff
2012-10-23
Berk Hess
fixed bondfree.c thread safety with free energy
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "moved part of nbnxn_search.c to nbnxn_atomdata...
tree
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commitdiff
2012-10-23
Roland Schulz
Merge "fixed incorrect LJ energy with GPU and PME load...
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commitdiff
2012-10-23
Berk Hess
moved part of nbnxn_search.c to nbnxn_atomdata.c
tree
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commitdiff
2012-10-23
Roland Schulz
Replace sprintf with snprintf to make safe
tree
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commitdiff
2012-10-23
Berk Hess
fixed incorrect LJ energy with GPU and PME load balancing
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commitdiff
2012-10-23
Roland Schulz
Merge "added OpenMP parallelization for virtual sites...
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commitdiff
2012-10-22
Berk Hess
added OpenMP parallelization for virtual sites
tree
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commitdiff
2012-10-22
Roland Schulz
Fix minor OpenMP issue for md-vv update
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commitdiff
2012-10-22
Roland Schulz
Fix clang 3.2 unintialized variable warnings
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commitdiff
2012-10-19
Roland Schulz
Merge "[tools] Allow g_dist to use default index group...
tree
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commitdiff
2012-10-19
Kasson
Merge "renamed constraint variables rmdr to vir_r_m_dr...
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commitdiff
2012-10-19
Roland Schulz
Merge "renamed pme_switch... to pme_loadbal..." into...
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commitdiff
2012-10-18
Roland Schulz
Merge "Added thread affinity API to thread_mpi." into...
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commitdiff
2012-10-18
Berk Hess
renamed constraint variables rmdr to vir_r_m_dr
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commitdiff
2012-10-18
Berk Hess
added OpenMP parallelization to LINCS projection
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commitdiff
2012-10-18
Alexey Shvetsov
[tools] Allow g_dist to use default index group
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commitdiff
2012-10-17
Berk Hess
renamed pme_switch... to pme_loadbal...
tree
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commitdiff
2012-10-17
Kasson
Merge "Make Gromacs compile without C++ compiler" into...
tree
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commitdiff
2012-10-16
Roland Schulz
Merge "made pair-search with GPU 20% faster" into relea...
tree
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commitdiff
2012-10-16
Carsten Kutzner
Made g_tune_pme read (ns/day) from 4.6 md.log output...
tree
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commitdiff
2012-10-16
Berk Hess
made pair-search with GPU 20% faster
tree
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commitdiff
2012-10-15
Sander Pronk
Added thread affinity API to thread_mpi.
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commitdiff
2012-10-13
David van der Spoel
Merge "Fixing issues with replica exchange" into releas...
tree
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commitdiff
2012-10-13
Mark Abraham
Fixed install-xxx functionality broken in 9628e27d
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commitdiff
2012-10-12
Berk Hess
Merge "Fix illegal barrier in worksharing" into release-4-6
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commitdiff
2012-10-12
Roland Schulz
Fix illegal barrier in worksharing
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commitdiff
2012-10-12
Michael Shirts
Fixing issues with replica exchange
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commitdiff
2012-10-08
Berk Hess
made non-bonded potential shifts mdp options
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commitdiff
2012-10-06
Roland Schulz
Fix incorrect free
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commitdiff
2012-10-04
Berk Hess
fixed backward compatibility of tpr files with dihres
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commitdiff
2012-10-03
Sander Pronk
Added two #defines that state the gromacs API + program...
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commitdiff
2012-10-03
Berk Hess
improved the energy conservation with SETTLE
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commitdiff
2012-10-02
Szilard Pall
added Verlet scheme and NxN non-bonded functionality
tree
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commitdiff
2012-10-01
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2012-09-30
Roland Schulz
Fix problems found by cppcheck 1.56
tree
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commitdiff
2012-09-27
Christoph Junghans
Merge "Fixed an off-by-one error in atom counting in...
tree
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commitdiff
2012-09-27
Teemu Murtola
Merge "Fix insolidangle selections near poles." into...
tree
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commitdiff
2012-09-27
Sander Pronk
Fixed an off-by-one error in atom counting in gmx_dist.
tree
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commitdiff
2012-09-25
Christoph Junghans
Merge "Fix REMD use of gmx_large_int_t for #steps varia...
tree
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commitdiff
2012-09-24
Teemu Murtola
Add pdbname selection keyword.
tree
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commitdiff
2012-09-24
Kasson
Merge "Fixed segfault with FE code for older tpr files...
tree
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commitdiff
2012-09-24
Mark Abraham
Fix REMD use of gmx_large_int_t for #steps variable
tree
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commitdiff
2012-09-18
Teemu Murtola
Fixes for numeric and position selection variables.
tree
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commitdiff
2012-09-17
Mark Abraham
Made construction of parallel filenames less noisy
tree
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commitdiff
2012-09-16
Teemu Murtola
Fix insolidangle selections near poles.
tree
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commitdiff
2012-09-15
Kasson
Merge "Fix some memory leaks." into release-4-5-patches
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commitdiff
2012-09-15
David van der Spoel
Merge "Adapted NMR related data to new pdb format....
tree
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commitdiff
2012-09-14
Christoph Junghans
Merge "fixed recent bug with grompp check for P-R P...
tree
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commitdiff
2012-09-13
Berk Hess
fixed recent bug with grompp check for P-R P-coupling
tree
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commitdiff
2012-09-13
Roland Schulz
Backport of md-vv rerun check from c7a82654f2eb8992
tree
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commitdiff
2012-09-13
Sander Pronk
Fixed a deadlock in tMPI_Comm_free()
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commitdiff
2012-09-13
Teemu Murtola
Fix some memory leaks.
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commitdiff
2012-09-12
Mark Abraham
Merge "Don't fail linking if man page building fails...
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commitdiff
2012-09-10
Christoph Junghans
updated references
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commitdiff
2012-09-10
Roland Schulz
Merge "Update use of CPack components and add install...
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commitdiff
2012-09-10
Mark Abraham
Corrected REMD citation
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commitdiff
2012-09-07
Christoph Junghans
Merge "Fix VMD plugins on Windows" into release-4-6
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commitdiff
2012-09-07
Christoph Junghans
Merge "Check that gmx_detectcpu runs correctly" into...
tree
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commitdiff
2012-09-06
Roland Schulz
Fix illegal call to MPI without being initialized
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commitdiff
2012-09-06
Roland Schulz
Merge "Fixed .g96 trajectory reading." into release...
tree
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commitdiff
2012-09-05
Sander Pronk
Fixed an undefined return value in tMPI_Scan()
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commitdiff
2012-09-04
Christoph Junghans
Merge "Fixes too many backup files for *.nroff files...
tree
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commitdiff
2012-09-03
Sander Pronk
Fixed .g96 trajectory reading.
tree
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commitdiff
2012-09-03
Kasson
Merge "Document correct comm_mode option" into release...
tree
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commitdiff
2012-09-03
Kasson
Merge "Improved pdb2gmx output" into release-4-5-patches
tree
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commitdiff
2012-09-03
Szilard Pall
Merge branch 'release-4-5-patches' into release-4-6
tree
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commitdiff
2012-09-02
Roland Schulz
Fix stack error in grompp
tree
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commitdiff
2012-08-31
Mark Abraham
Update use of CPack components and add install targets
tree
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commitdiff
2012-08-31
Mark Abraham
Improved pdb2gmx output
tree
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commitdiff
2012-08-29
Berk Hess
bug fix for pme.c MPI_COMM_NULL fix dcf8b67e
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commitdiff
2012-08-23
Sander Pronk
Newer version of thread_mpi, with various fixes, includ...
tree
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commitdiff
2012-08-23
Sander Pronk
Fixed segfault with FE code for older tpr files.
tree
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commitdiff
2012-08-20
Christoph Junghans
Merge "Fixing of things associated with aminoacid.rtp...
tree
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commitdiff
2012-08-20
Christoph Junghans
Merge "Clean up some variable naming for eigensolving...
tree
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commitdiff
2012-08-20
Christoph Junghans
Merge "Fix coordinate is zero check in gmxcheck" into...
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commitdiff
2012-08-20
Christoph Junghans
Merge "Explicitly noted an issue with use of genbox...
tree
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commitdiff
2012-08-18
Roland Schulz
Merge "fix AdResS and long-range electrostatics warning...
tree
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commitdiff
2012-08-16
Roland Schulz
Fix coordinate is zero check in gmxcheck
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commitdiff
2012-08-16
David van der Spoel
Optional computation of fluct. props in g_energy. Fixes...
tree
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commitdiff
2012-08-14
Mark Abraham
Explicitly noted an issue with use of genbox -maxsol
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commitdiff
2012-08-14
Mark Abraham
Don't silently accept genbox -nmol without -ci
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commitdiff
2012-08-13
Christoph Junghans
fix AdResS and long-range electrostatics warning
tree
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commitdiff
2012-08-11
Mark Abraham
Clean up some variable naming for eigensolving
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commitdiff
2012-08-11
Roland Schulz
Guarantee OpenMP flags for linker and make them user...
tree
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commitdiff
2012-08-11
Mark Abraham
Fixing of things associated with aminoacid.rtp header
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commitdiff
2012-08-09
Berk Hess
fixed trjconv not writing velocities with cpt input
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commitdiff
2012-08-07
Christoph Junghans
Merge "fixed incorrect TPI results with dynamic box...
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commitdiff
2012-08-07
Carsten Kutzner
Fixed essential dynamics / flooding group PBC serial
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commitdiff
2012-08-06
Berk Hess
fixed incorrect TPI results with dynamic box
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commitdiff
2012-08-06
Christoph Junghans
Merge "Added comment in get_structure about which struc...
tree
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commitdiff
2012-08-06
Carsten Kutzner
Fixed calculation of projection for STAR and/or SORI
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commitdiff
2012-08-06
Carsten Kutzner
Added comment in get_structure about which structures...
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commitdiff
2012-08-04
Roland Schulz
Merge "Fixed segv in essential dynamics module" into...
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commitdiff
2012-08-03
Carsten Kutzner
Fixed segv in essential dynamics module
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commitdiff
2012-08-03
Roland Schulz
Fix overlapping memcpy
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commitdiff
2012-08-02
Christoph Junghans
Add note about SD integrator and t-coupling
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commitdiff
2012-08-01
Roland Schulz
Fix use after free memory error with adress
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commitdiff
2012-07-31
Michael Shirts
Added a check for efep that was missing.
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commitdiff
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