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Evaluate enforced rotation potenial with Verlet, fixes #1155
[alexxy/gromacs.git]
/
src
/
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.
tree
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commitdiff
2013-02-13
Mark Abraham
More descriptive Verlet kernel macro parameter names
tree
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commitdiff
2013-02-13
Mark Abraham
Fix and add Verlet kernel error messages
tree
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commitdiff
2013-02-13
Mark Abraham
Re-generated group kernels
tree
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commitdiff
2013-02-13
Sander Pronk
Added extra check in for setaffinity support.
tree
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commitdiff
2013-02-13
Carsten Kutzner
Fixed the MPI recognition string in g_tune_pme
tree
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commitdiff
2013-02-13
Roland Schulz
Merge "Updated FindGSL.cmake to version written by...
tree
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commitdiff
2013-02-12
Mark Abraham
Merge "PME-only counters are now reset with -maxh ...
tree
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commitdiff
2013-02-12
Mark Abraham
Merge "fixed bug with sd integrator and OpenMP threadin...
tree
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commitdiff
2013-02-12
Mark Abraham
Merge "Fix CUDA_HOST_COMPILER flag name" into release-4-6
tree
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commitdiff
2013-02-10
Szilárd Páll
use legacy CUDA non-bonded kernels only on Fermi
tree
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commitdiff
2013-02-09
Roland Schulz
Merge "Typo fix" into release-4-6
tree
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commitdiff
2013-02-09
Mark Abraham
Typo fix
tree
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commitdiff
2013-02-08
Mark Abraham
Merge "added back cuda.h includes to fix missing CUDA_V...
tree
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commitdiff
2013-02-08
Mark Abraham
Merge "Fixed flop counting for generic cg/adress kernel...
tree
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commitdiff
2013-02-08
Mark Abraham
Merge "cmake: fixed typo in template CMakeLists.txt...
tree
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commitdiff
2013-02-06
Berk Hess
fixed bug with sd integrator and OpenMP threading
tree
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commitdiff
2013-02-05
Christoph Junghans
Merge "Documented what GMX_CPU_ACCELERATION really...
tree
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commitdiff
2013-02-05
Christoph Junghans
improve setup of multiple tf tables
tree
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commitdiff
2013-02-05
Mark Abraham
Merge "improved load balancing on the GPU" into release-4-6
tree
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commitdiff
2013-02-05
Berk Hess
improved load balancing on the GPU
tree
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commitdiff
2013-02-04
Berk Hess
fixed segv in init_forcerec with fr->hwinfo=NULL
tree
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commitdiff
2013-02-02
Christoph Junghans
Fixed flop counting for generic cg/adress kernels
tree
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commitdiff
2013-02-01
Berk Hess
PME-only counters are now reset with -maxh -resethway
tree
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commitdiff
2013-01-29
Sebastian Fritsch
AdResS: fixes bug in the neighbour list routine
tree
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commitdiff
2013-01-25
Christoph Junghans
fixed copyright of adress kernel
tree
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commitdiff
2013-01-25
Christoph Junghans
Merge "Moved a few comments back into position" into...
tree
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commitdiff
2013-01-24
Han Wang
fix invalid read in construct_vsites
tree
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commitdiff
2013-01-24
Szilard Pall
added back cuda.h includes to fix missing CUDA_VERSION
tree
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commitdiff
2013-01-22
Mark Abraham
Merge "Re-licenced FindGROMACS.cmake (was written by...
tree
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commitdiff
2013-01-22
Mark Abraham
Merge "Fix TOUPPER usage" into release-4-6
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commitdiff
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