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Fixed precision in thermal expansion coefficient calc.
[alexxy/gromacs.git]
/
include
/
2013-12-29
Peter Kasson
Patch for Native Client builds.
tree
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commitdiff
2013-11-26
Berk Hess
Fixed return value of gmx_mtop_bondeds_free_energy
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commitdiff
2013-11-13
Szilard Pall
Clarified GPU selection output and mdrun help
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commitdiff
2013-11-07
Berk Hess
corrected dynamic load balancing when sharing GPUs
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commitdiff
2013-11-06
Szilard Pall
enable GPU sharing among tMPI ranks
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commitdiff
2013-11-05
Berk Hess
GPU detection is done once per physical node
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commitdiff
2013-10-31
Berk Hess
reorganized GPU detection and selection
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commitdiff
2013-10-31
Mark Abraham
Rename GMX_IS_* to GMX_TARGET_*
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commitdiff
2013-10-26
Roland Schulz
Fix NBNxN SIMD reference kernels
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commitdiff
2013-10-18
Mark Abraham
BlueGene/Q Verlet cut-off scheme kernels
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commitdiff
2013-10-18
Roland Schulz
Fix tMPI_Atomic_memory_barrier for MIC
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commitdiff
2013-10-17
Roland Schulz
Fix SIMD C reference nbnxn kernels
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commitdiff
2013-10-17
Michael Shirts
Restarting from checkpoint no longer reinitializes...
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commitdiff
2013-10-11
Berk Hess
introduced general 4-wide SIMD support
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commitdiff
2013-09-24
Berk Hess
optimized generic SIMD invsqrt
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commitdiff
2013-09-21
Berk Hess
fixed multiple distance restraints with OpenMP
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commitdiff
2013-09-20
Mark Abraham
Fix total time measurement with separate PME nodes
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commitdiff
2013-08-25
Mark Abraham
Split up Verlet SIMD kernels for faster compilation
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commitdiff
2013-08-25
Mark Abraham
Fix detection and suggestion in gmx_cpuid for IBM QPX
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commitdiff
2013-08-25
Mark Abraham
Consolidated NBNxN SIMD kernel utility routines
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commitdiff
2013-08-05
Mark Abraham
Fixed reference SIMD code to work with MSVC
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commitdiff
2013-07-24
Berk Hess
implemented plain-C SIMD macros for reference
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commitdiff
2013-07-01
Mark Abraham
Corrected definition of EEL_USER
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commitdiff
2013-07-01
Sander Pronk
Comprehensive hwinfo structure concurrency fix.
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commitdiff
2013-06-25
Mark Abraham
Fixed #include of header for atomics on K-computer
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commitdiff
2013-06-25
Jeff Hammond
Fix declaration that XLC rejected
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commitdiff
2013-06-20
Michael Shirts
Fixing a problem when dhdl and replex are not multiples
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commitdiff
2013-06-20
Berk Hess
flops table now reports CUDA analytical Ewald
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commitdiff
2013-06-13
Mark Abraham
Remove unused variables
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commitdiff
2013-05-27
Szilard Pall
minor function argument cleanup
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commitdiff
2013-05-27
Carsten Kutzner
Code cleanup in enforced rotation module, remove warnings.
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commitdiff
2013-05-22
Mark Abraham
Fix g_chi -omega
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commitdiff
2013-05-21
Michael Shirts
Fixed problem with bond constraint dhdl being left out
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commitdiff
2013-05-21
Erik Lindahl
Fujitsu Sparc64 acceleration and general fixes for...
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commitdiff
2013-05-21
Sander Pronk
New version of thread_mpi with many minor enhancements
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commitdiff
2013-05-15
Christoph Junghans
Merge "fixed incorrect scaling of cos-acceleration...
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commitdiff
2013-05-10
Sander Pronk
Merge "Fixing handling of perturbation mass changes...
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commitdiff
2013-05-10
Mark Abraham
Merge "Fixes "Function type U-B not implemented in...
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commitdiff
2013-05-10
Mark Abraham
Merge "fixing rerun with free energy + .xtc or .gro...
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commitdiff
2013-05-07
Mark Abraham
Fix extant references to former GPL licensing
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commitdiff
2013-04-30
Michael Shirts
Fixing handling of perturbation mass changes.
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commitdiff
2013-04-29
Mark Abraham
Merge "Update linking to MKL and document same" into...
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commitdiff
2013-04-29
Mark Abraham
Merge "general SIMD acceleration for angles+dihedrals...
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commitdiff
2013-04-29
Mark Abraham
Merge "PME load balancing now checks for PME grid restr...
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commitdiff
2013-04-29
Berk Hess
general SIMD acceleration for angles+dihedrals
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commitdiff
2013-04-29
Mark Abraham
Merge "Fixing a problem with dh/dl 1-4 interactions...
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commitdiff
2013-04-26
Mark Abraham
Merge "CUDA PME kernels with analytical Ewald correctio...
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commitdiff
2013-04-26
Berk Hess
PME load balancing now checks for PME grid restrictions
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commitdiff
2013-04-26
Mark Abraham
Merge "improved load balancing with Verlet cut-off...
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commitdiff
2013-04-26
Christoph Junghans
Merge "v-rescale works with tau-t >= 0" into release-4-6
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commitdiff
2013-04-25
Mark Abraham
Merge "Merge branch 'release-4-5-patches'" into release-4-6
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commitdiff
2013-04-22
Mark Abraham
Merge "Use git snapshots of the tests if are on git...
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commitdiff
2013-04-19
Teemu Murtola
Merge branch 'release-4-5-patches'
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commitdiff
2013-04-18
Berk Hess
changed mdrun -nsteps to gmx_large_int_t
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commitdiff
2013-04-16
David van der Spoel
Merge "corrected grompp rvdw charge-group radii check...
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commitdiff
2013-04-13
David van der Spoel
Merge "added mdrun check for Verlet+perturbed atoms...
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commitdiff
2013-04-12
Mark Abraham
Merge "removed x86 specifics from nbnxn SIMD kernels...
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commitdiff
2013-03-27
Berk Hess
removed x86 specifics from nbnxn SIMD kernels
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commitdiff
2013-03-26
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2013-02-20
Mark Abraham
Merge release-4-5-patches into release-4-6
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commitdiff
2013-02-15
Mark Abraham
Merge "Minor fixes to Verlet kernels" into release-4-6
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commitdiff
2013-02-15
Mark Abraham
Merge "Re-generated group kernels" into release-4-6
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commitdiff
2013-02-15
Mark Abraham
Merge "Unwinds flag dependencies in g_order." into...
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commitdiff
2013-02-15
Mark Abraham
Merge "use legacy CUDA non-bonded kernels only on Fermi...
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commitdiff
2013-02-15
Mark Abraham
Merge "More descriptive Verlet kernel macro parameter...
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commitdiff
2013-02-15
Mark Abraham
Minor fixes to Verlet kernels
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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...
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commitdiff
2013-02-13
Roland Schulz
Merge "improve setup of multiple tf tables" into releas...
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commitdiff
2013-02-13
Mark Abraham
Fix code bug with thread-MPI on PowerPC with xlc
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commitdiff
2013-02-13
Roland Schulz
Merge "Updated FindGSL.cmake to version written by...
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commitdiff
2013-02-12
Mark Abraham
Merge "PME-only counters are now reset with -maxh ...
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commitdiff
2013-02-12
Mark Abraham
Merge "fixed bug with sd integrator and OpenMP threadin...
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commitdiff
2013-02-09
Roland Schulz
Merge "Typo fix" into release-4-6
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commitdiff
2013-02-08
Mark Abraham
Merge "added back cuda.h includes to fix missing CUDA_V...
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commitdiff
2013-02-08
Mark Abraham
Merge "Fixed flop counting for generic cg/adress kernel...
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commitdiff
2013-02-02
Christoph Junghans
Fixed flop counting for generic cg/adress kernels
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commitdiff
2013-02-01
Berk Hess
PME-only counters are now reset with -maxh -resethway
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commitdiff
2013-01-22
Mark Abraham
Merge "added missing cleanup of some nbnxn_cuda data...
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commitdiff
2013-01-18
Roland Schulz
Merge release-4-5-patches into release-4-6
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commitdiff
2013-01-18
Roland Schulz
Code beautification with uncrustify
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commitdiff
2013-01-18
Berk Hess
thread affinity now uses some topology information
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commitdiff
2013-01-18
Mark Abraham
Fixing copyright issues and code contributors
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commitdiff
2013-01-17
Mark Abraham
Merge "Remove unnecessary ICC flags affecting performan...
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commitdiff
2013-01-17
Mark Abraham
Merge "improved CUDA kernel performance by pre-loading...
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commitdiff
2013-01-17
Christoph Junghans
Merge "Added note about make_edi and flooding in ED...
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commitdiff
2013-01-17
Christoph Junghans
Merge "use the compiler version provided by CMake ...
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commitdiff
2013-01-17
Roland Schulz
Merge "Merge branch 'release-4-5-patches' into release...
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commitdiff
2013-01-17
Mark Abraham
Merge branch 'release-4-5-patches' into release-4-6
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commitdiff
2013-01-17
Christoph Junghans
Merge "note the reason for auto-disabling GPU support...
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commitdiff
2013-01-17
Mark Abraham
Merge "Added mdp option 'calc-lambda-neighbors'." into...
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commitdiff
2013-01-17
Roland Schulz
Merge "clarify wording of GPU driver-related notes...
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commitdiff
2013-01-17
Roland Schulz
Merge "Added check for valid wall_atomtype in .mdp...
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commitdiff
2013-01-17
Sander Pronk
Added mdp option 'calc-lambda-neighbors'.
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commitdiff
2013-01-17
Sander Pronk
Fixes to free energy code, output & g_bar compatibility.
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commitdiff
2013-01-17
Mark Abraham
Finally move OpenMM to contrib
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commitdiff
2013-01-17
Szilard Pall
don't use polling with new driver
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commitdiff
2013-01-17
Christoph Junghans
clean up fortran name mangling
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commitdiff
2013-01-17
Berk Hess
made PME load balancing + DD DLB more efficient
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commitdiff
2013-01-16
Mark Abraham
Quiet stderr output, particularly for multi-simulations
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commitdiff
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