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Fixed calculation of slab buffer size for flexible potentials.
[alexxy/gromacs.git]
/
src
/
2013-05-28
Carsten Kutzner
Fixed calculation of slab buffer size for flexible...
tree
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commitdiff
2013-05-28
Teemu Murtola
Fix an error in selection online help.
tree
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commitdiff
2013-05-28
Carsten Kutzner
Fix for a rare condition in flexible rotation potentials.
tree
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commitdiff
2013-05-27
Szilard Pall
minor function argument cleanup
tree
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commitdiff
2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
tree
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commitdiff
2013-05-26
Michael Shirts
Fix of memory leak
tree
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commitdiff
2013-05-24
Sander Pronk
Fixed a potential race condition in tMPI_Thread_create()
tree
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commitdiff
2013-05-22
Mark Abraham
Clarify g_gyrate -h
tree
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commitdiff
2013-05-22
Mark Abraham
Fix g_chi -omega
tree
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commitdiff
2013-05-22
Pedro Lacerda
Fix genion -nq and -pq when using -neutral
tree
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commitdiff
2013-05-21
Mark Abraham
Updated grompp cut-off and PME-Switch checks
tree
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commitdiff
2013-05-21
P S Lacerda
Fix -neutral option in genion
tree
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commitdiff
2013-05-21
Michael Shirts
Fixed problem with bond constraint dhdl being left out
tree
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commitdiff
2013-05-21
Erik Lindahl
Fujitsu Sparc64 acceleration and general fixes for...
tree
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commitdiff
2013-05-21
Sander Pronk
New version of thread_mpi with many minor enhancements
tree
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commitdiff
2013-05-17
Mark Abraham
Introduce fatal error for GB with FE
tree
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commitdiff
2013-05-16
Justin Lemkul
Fixed g_sgangle legends.
tree
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commitdiff
2013-05-16
Carsten Kutzner
Choose the PBC image of each rotation group atom depending
tree
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commitdiff
2013-05-15
Christoph Junghans
Merge "fixed incorrect scaling of cos-acceleration...
tree
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commitdiff
2013-05-10
Sander Pronk
Merge "Fixing handling of perturbation mass changes...
tree
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commitdiff
2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
tree
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commitdiff
2013-05-10
Mark Abraham
Merge "improve build with OpenMM, still not 100% fixed...
tree
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commitdiff
2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
tree
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commitdiff
2013-05-10
Christoph Junghans
improve build with OpenMM, still not 100% fixed
tree
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commitdiff
2013-05-08
Berk Hess
fixed incorrect scaling of cos-acceleration viscosity
tree
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commitdiff
2013-05-08
Michael Shirts
fixing rerun with free energy + .xtc or .gro
tree
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commitdiff
2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
tree
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commitdiff
2013-05-02
David van der Spoel
Fixes #1238 g_hydorder does not call set_pbc.
tree
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commitdiff
2013-04-30
Michael Shirts
Fixing handling of perturbation mass changes.
tree
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commitdiff
2013-04-29
Magnus Lundborg
Fixes "Function type U-B not implemented in ip_pert."
tree
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commitdiff
2013-04-29
Carsten Kutzner
Evaluate enforced rotation potenial with Verlet, fixes...
tree
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commitdiff
2013-04-29
Mark Abraham
Merge "Update linking to MKL and document same" into...
tree
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commitdiff
2013-04-29
Mark Abraham
Merge "general SIMD acceleration for angles+dihedrals...
tree
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commitdiff
2013-04-29
Mark Abraham
Merge "PME load balancing now checks for PME grid restr...
tree
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commitdiff
2013-04-29
Berk Hess
general SIMD acceleration for angles+dihedrals
tree
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commitdiff
2013-04-29
Mark Abraham
Merge "Fixing a problem with dh/dl 1-4 interactions...
tree
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commitdiff
2013-04-26
Mark Abraham
Merge "CUDA PME kernels with analytical Ewald correctio...
tree
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commitdiff
2013-04-26
Berk Hess
PME load balancing now checks for PME grid restrictions
tree
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commitdiff
2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
tree
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commitdiff
2013-04-26
Michael Shirts
Fixing a problem with dh/dl 1-4 interactions
tree
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commitdiff
2013-04-26
Mark Abraham
Update linking to MKL and document same
tree
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commitdiff
2013-04-26
Christoph Junghans
Merge "v-rescale works with tau-t >= 0" into release-4-6
tree
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commitdiff
2013-04-25
Mark Abraham
Merge "Merge branch 'release-4-5-patches'" into release-4-6
tree
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commitdiff
2013-04-22
Mark Abraham
Merge "Use git snapshots of the tests if are on git...
tree
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commitdiff
2013-04-19
Mark Abraham
v-rescale works with tau-t >= 0
tree
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commitdiff
2013-04-19
Teemu Murtola
Merge branch 'release-4-5-patches'
tree
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commitdiff
2013-04-18
Berk Hess
changed mdrun -nsteps to gmx_large_int_t
tree
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commitdiff
2013-04-17
Szilard Pall
CUDA PME kernels with analytical Ewald correction
tree
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commitdiff
2013-04-16
David van der Spoel
Merge "corrected grompp rvdw charge-group radii check...
tree
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commitdiff
2013-04-13
David van der Spoel
Merge "added mdrun check for Verlet+perturbed atoms...
tree
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commitdiff
2013-04-12
Berk Hess
improved load balancing with Verlet cut-off scheme
tree
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commitdiff
2013-04-12
Mark Abraham
Merge "removed x86 specifics from nbnxn SIMD kernels...
tree
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commitdiff
2013-04-12
Mark Abraham
Merge "corrected log file wall time breakdown" into...
tree
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commitdiff
2013-04-12
Mark Abraham
Merge "made PME work with a mix of 1 and more threads...
tree
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commitdiff
2013-04-10
Teemu Murtola
Fix another bug in selection subexpression handling.
tree
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commitdiff
2013-04-10
Teemu Murtola
Fix bug in selection subexpression handling.
tree
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commitdiff
2013-04-10
Teemu Murtola
Merge "Merge release-4-5-patches into release-4-6"...
tree
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commitdiff
2013-03-29
Christoph Junghans
Merge "Added install guide section for BLAS/LAPACK...
tree
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commitdiff
2013-03-27
Berk Hess
removed x86 specifics from nbnxn SIMD kernels
tree
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commitdiff
2013-03-27
Berk Hess
corrected log file wall time breakdown
tree
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commitdiff
2013-03-26
Roland Schulz
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2013-03-21
Berk Hess
made PME work with a mix of 1 and more threads
tree
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commitdiff
2013-03-19
Christoph Junghans
Merge "Essential dynamics: fixed legend in ED .xvg...
tree
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commitdiff
2013-03-14
Berk Hess
corrected grompp rvdw charge-group radii check
tree
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commitdiff
2013-03-12
Mark Abraham
Merge "fix broken things in mkhtml" into release-4-6
tree
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commitdiff
2013-03-11
Mark Abraham
Merge "Fixes linkage with FFTW + MKL for BLAS/LAPACK...
tree
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commitdiff
2013-03-08
Carsten Kutzner
Essential dynamics: fixed legend in ED .xvg output...
tree
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commitdiff
2013-03-07
David van der Spoel
Fixes #1183 PBC bug in g_mindist
tree
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commitdiff
2013-03-06
Roland Schulz
Merge "fixed PME time print with -ntomp_pme != -ntomp...
tree
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commitdiff
2013-03-05
Berk Hess
fixed bug with DD cut-off check and PME DLB
tree
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commitdiff
2013-03-05
Berk Hess
fixed recent bug with sorting atoms for GPUs
tree
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commitdiff
2013-03-05
Roland Schulz
Fixes linkage with FFTW + MKL for BLAS/LAPACK
tree
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commitdiff
2013-03-02
Christoph Junghans
Merge "Uncrustified code changes since 4.6" into releas...
tree
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commitdiff
2013-02-28
Peter Kasson
Declaration-definition consistency nbxn_cuda_wait_gpu.
tree
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commitdiff
2013-02-26
Berk Hess
fixed PME time print with -ntomp_pme != -ntomp
tree
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commitdiff
2013-02-26
Mark Abraham
Uncrustified code changes since 4.6
tree
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commitdiff
2013-02-25
Michael Shirts
fix imcompatibility with tpr vers<64 with free energy...
tree
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commitdiff
2013-02-20
Berk Hess
added mdrun check for Verlet+perturbed atoms
tree
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commitdiff
2013-02-20
Berk Hess
fixed issues with FEP soft-core and cut-off's
tree
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commitdiff
2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
tree
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commitdiff
2013-02-18
Berk Hess
fixed GPU particle gridding performance issue
tree
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commitdiff
2013-02-18
Carsten Kutzner
Made g_tune_pme work with 4.6 if user sets "-p" command...
tree
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commitdiff
2013-02-15
Michael Shirts
bugfix for md-vv + nose-hoover + (nstcalcenergy > nsttc...
tree
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commitdiff
2013-02-15
Mark Abraham
Use explicit kernel pointer typecasts
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "Minor fixes to Verlet kernels" into release-4-6
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "improved PME load balancing reporting" into...
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "Re-generated group kernels" into release-4-6
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "Unwinds flag dependencies in g_order." into...
tree
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commitdiff
2013-02-15
David van der Spoel
Merge "Fixed an initialization issue in gmx_dipoles...
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "use legacy CUDA non-bonded kernels only on Fermi...
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "More descriptive Verlet kernel macro parameter...
tree
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commitdiff
2013-02-15
Sander Pronk
Fixed an initialization issue in gmx_dipoles.
tree
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commitdiff
2013-02-15
Berk Hess
improved PME load balancing reporting
tree
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commitdiff
2013-02-15
Mark Abraham
Minor fixes to Verlet kernels
tree
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commitdiff
2013-02-15
Peter Kasson
Unwinds flag dependencies in g_order.
tree
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commitdiff
2013-02-15
Mark Abraham
Merge "Fix and add Verlet kernel error messages" into...
tree
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commitdiff
2013-02-13
Sander Pronk
Merge "Fix code bug with thread-MPI on PowerPC with...
tree
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commitdiff
2013-02-13
Roland Schulz
Merge "Fixed the MPI recognition string in g_tune_pme...
tree
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commitdiff
2013-02-13
Roland Schulz
Merge "improve setup of multiple tf tables" into releas...
tree
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commitdiff
2013-02-13
David van der Spoel
Plain text quotes.
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commitdiff
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