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made free energy PME kernel 40% faster
[alexxy/gromacs.git] / src /
2013-09-18 Berk Hessmade free energy PME kernel 40% faster tree | commitdiff
2013-09-16 Berk Hessmdrun without OpenMP with thread-MPI now uses all cores tree | commitdiff
2013-09-13 Berk Hesscorrected grompp constraint/DOF warning with vsites tree | commitdiff
2013-08-25 Mark AbrahamSplit up Verlet SIMD kernels for faster compilation tree | commitdiff
2013-08-25 Mark AbrahamFix detection and suggestion in gmx_cpuid for IBM QPX tree | commitdiff
2013-08-25 Berk Hessintroduced nbnxn data structure for bounding boxes tree | commitdiff
2013-08-25 Mark AbrahamConsolidated NBNxN SIMD kernel utility routines tree | commitdiff
2013-08-25 Mark AbrahamFix minor wallcycle output issues tree | commitdiff
2013-08-25 Mark AbrahamFixed GMX_DD_DUMP_GRID tree | commitdiff
2013-08-20 Berk Hessfixed parallel normal modes with PME tree | commitdiff
2013-08-02 Michael ShirtsFixing problem caused by overflow in expanded ensemble. tree | commitdiff
2013-08-01 Mark AbrahamRefactored preparation of buffer for NBNxN table loads tree | commitdiff
2013-08-01 Carsten KutznerProperly finalize MPI on mdrun -version. Fixes #1313 tree | commitdiff
2013-07-25 Justin LemkulUpdated dlist.c to recognize more atom names. tree | commitdiff
2013-07-25 Mark AbrahamUpdate management of linear algebra libraries tree | commitdiff
2013-07-24 David van der SpoelFixes #1312 uninitialized error in g_enemat. tree | commitdiff
2013-07-24 Berk Hessimplemented plain-C SIMD macros for reference tree | commitdiff
2013-07-24 Mark AbrahamRemoved buggy -seppot output tree | commitdiff
2013-07-18 Mark AbrahamFixed pdb2gmx -vsite hydrogen -o conf.pdb tree | commitdiff
2013-07-14 Mark AbrahamFixed possible dereference of null pointer tree | commitdiff
2013-07-11 Mark AbrahamFixed typos in #include guard #defines tree | commitdiff
2013-07-06 Christoph Junghansmore pkg-config fixes tree | commitdiff
2013-07-04 Christoph JunghansFixed some inconsistencies in pkg-config files tree | commitdiff
2013-07-01 Sander PronkComprehensive hwinfo structure concurrency fix. tree | commitdiff
2013-06-28 Justin LemkulMinor tweaks to qm_orca.c tree | commitdiff
2013-06-28 Justin LemkulFixes to config.h.cmakein to set GMX_QMMM_ORCA. tree | commitdiff
2013-06-26 Carsten KutznerFixed -npstring command line argument in g_tune_pme tree | commitdiff
2013-06-25 Szilard Palladded CUDA compiler flags to version header tree | commitdiff
2013-06-20 Berk Hessfixed SD and BD integrator OpenMP performance tree | commitdiff
2013-06-20 Michael ShirtsFixing a problem when dhdl and replex are not multiples tree | commitdiff
2013-06-20 Berk Hessflops table now reports CUDA analytical Ewald tree | commitdiff
2013-06-14 Berk Hessfixed minor g_bar output issues tree | commitdiff
2013-06-07 Pedro LacerdaAdd a GMX_NO_CREDITS variable to not show credits tree | commitdiff
2013-06-06 Pedro LacerdaVarious fixes for genion tree | commitdiff
2013-06-05 Berk Hessfixed DD internal state corruption with energy minimization tree | commitdiff
2013-06-04 Sander PronkFixed inconsistent locality_order array for thread... tree | commitdiff
2013-06-04 Sander PronkFixed deadlock on Mac OS X during thread affinity check. tree | commitdiff
2013-06-03 Berk Hessfixed deadlock with replica exchange and -maxh tree | commitdiff
2013-05-30 Szilárd Pállfix unnecessary switch to polling GPU wait tree | commitdiff
2013-05-30 Szilard Pallfix thread-safety issue in affinity layout detection tree | commitdiff
2013-05-30 Szilard Pallfix thread offset + stride check tree | commitdiff
2013-05-30 Michael ShirtsFixing the constraint dhdl term in shake tree | commitdiff
2013-05-30 David van der SpoelFixes #1194 error reading 4.5.5 tpr files with dihres tree | commitdiff
2013-05-30 Mark AbrahamWork around for correct treatment of all-vs-all tree | commitdiff
2013-05-28 Carsten KutznerFixed calculation of slab buffer size for flexible... tree | commitdiff
2013-05-28 Teemu MurtolaFix an error in selection online help. tree | commitdiff
2013-05-28 Carsten KutznerFix for a rare condition in flexible rotation potentials. tree | commitdiff
2013-05-27 Szilard Pallminor function argument cleanup tree | commitdiff
2013-05-27 Carsten KutznerCode cleanup in enforced rotation module, remove warnings. tree | commitdiff
2013-05-26 Michael ShirtsFix of memory leak tree | commitdiff
2013-05-24 Sander PronkFixed a potential race condition in tMPI_Thread_create() tree | commitdiff
2013-05-22 Mark AbrahamClarify g_gyrate -h tree | commitdiff
2013-05-22 Mark AbrahamFix g_chi -omega tree | commitdiff
2013-05-22 Pedro LacerdaFix genion -nq and -pq when using -neutral tree | commitdiff
2013-05-21 Mark AbrahamUpdated grompp cut-off and PME-Switch checks tree | commitdiff
2013-05-21 P S LacerdaFix -neutral option in genion tree | commitdiff
2013-05-21 Michael ShirtsFixed problem with bond constraint dhdl being left out tree | commitdiff
2013-05-21 Erik LindahlFujitsu Sparc64 acceleration and general fixes for... tree | commitdiff
2013-05-21 Sander PronkNew version of thread_mpi with many minor enhancements tree | commitdiff
2013-05-17 Mark AbrahamIntroduce fatal error for GB with FE tree | commitdiff
2013-05-16 Justin LemkulFixed g_sgangle legends. tree | commitdiff
2013-05-16 Carsten KutznerChoose the PBC image of each rotation group atom depending tree | commitdiff
2013-05-15 Christoph JunghansMerge "fixed incorrect scaling of cos-acceleration... tree | commitdiff
2013-05-10 Sander PronkMerge "Fixing handling of perturbation mass changes... tree | commitdiff
2013-05-10 Mark AbrahamMerge "Fixes "Function type U-B not implemented in... tree | commitdiff
2013-05-10 Mark AbrahamMerge "improve build with OpenMM, still not 100% fixed... tree | commitdiff
2013-05-10 Mark AbrahamMerge "fixing rerun with free energy + .xtc or .gro... tree | commitdiff
2013-05-10 Christoph Junghansimprove build with OpenMM, still not 100% fixed tree | commitdiff
2013-05-08 Berk Hessfixed incorrect scaling of cos-acceleration viscosity tree | commitdiff
2013-05-08 Michael Shirtsfixing rerun with free energy + .xtc or .gro tree | commitdiff
2013-05-07 Mark AbrahamFix extant references to former GPL licensing tree | commitdiff
2013-05-02 David van der SpoelFixes #1238 g_hydorder does not call set_pbc. tree | commitdiff
2013-04-30 Michael ShirtsFixing handling of perturbation mass changes. tree | commitdiff
2013-04-29 Magnus LundborgFixes "Function type U-B not implemented in ip_pert." tree | commitdiff
2013-04-29 Carsten KutznerEvaluate enforced rotation potenial with Verlet, fixes... tree | commitdiff
2013-04-29 Mark AbrahamMerge "Update linking to MKL and document same" into... tree | commitdiff
2013-04-29 Mark AbrahamMerge "general SIMD acceleration for angles+dihedrals... tree | commitdiff
2013-04-29 Mark AbrahamMerge "PME load balancing now checks for PME grid restr... tree | commitdiff
2013-04-29 Berk Hessgeneral SIMD acceleration for angles+dihedrals tree | commitdiff
2013-04-29 Mark AbrahamMerge "Fixing a problem with dh/dl 1-4 interactions... tree | commitdiff
2013-04-26 Mark AbrahamMerge "CUDA PME kernels with analytical Ewald correctio... tree | commitdiff
2013-04-26 Berk HessPME load balancing now checks for PME grid restrictions tree | commitdiff
2013-04-26 Mark AbrahamMerge "improved load balancing with Verlet cut-off... tree | commitdiff
2013-04-26 Michael ShirtsFixing a problem with dh/dl 1-4 interactions tree | commitdiff
2013-04-26 Mark AbrahamUpdate linking to MKL and document same tree | commitdiff
2013-04-26 Christoph JunghansMerge "v-rescale works with tau-t >= 0" into release-4-6 tree | commitdiff
2013-04-25 Mark AbrahamMerge "Merge branch 'release-4-5-patches'" into release-4-6 tree | commitdiff
2013-04-22 Mark AbrahamMerge "Use git snapshots of the tests if are on git... tree | commitdiff
2013-04-19 Mark Abrahamv-rescale works with tau-t >= 0 tree | commitdiff
2013-04-19 Teemu MurtolaMerge branch 'release-4-5-patches' tree | commitdiff
2013-04-18 Berk Hesschanged mdrun -nsteps to gmx_large_int_t tree | commitdiff
2013-04-17 Szilard PallCUDA PME kernels with analytical Ewald correction tree | commitdiff
2013-04-16 David van der SpoelMerge "corrected grompp rvdw charge-group radii check... tree | commitdiff
2013-04-13 David van der SpoelMerge "added mdrun check for Verlet+perturbed atoms... tree | commitdiff
2013-04-12 Berk Hessimproved load balancing with Verlet cut-off scheme tree | commitdiff
2013-04-12 Mark AbrahamMerge "removed x86 specifics from nbnxn SIMD kernels... tree | commitdiff
2013-04-12 Mark AbrahamMerge "corrected log file wall time breakdown" into... tree | commitdiff
2013-04-12 Mark AbrahamMerge "made PME work with a mix of 1 and more threads... tree | commitdiff
2013-04-10 Teemu MurtolaFix another bug in selection subexpression handling. tree | commitdiff
2013-04-10 Teemu MurtolaFix bug in selection subexpression handling. tree | commitdiff
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