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Fixed precision in thermal expansion coefficient calc.
[alexxy/gromacs.git] / src /
2014-01-09 David van der SpoelFixed precision in thermal expansion coefficient calc. tree | commitdiff
2014-01-08 Peter KassonCheckpointing fix for Native Client tree | commitdiff
2013-12-29 Peter KassonPatch for Native Client builds. tree | commitdiff
2013-12-29 Christoph Junghanscmake: make GMX_BUILD_OWN_FFTW work without fortran... tree | commitdiff
2013-12-26 Carsten KutznerPass on default value of radstep in make_edi tree | commitdiff
2013-12-25 Carsten KutznerEssential dynamics: move bNeedDoEdsam evaluation to... tree | commitdiff
2013-12-23 Carsten KutznerFixed essential dynamics (ED) continuation from .cpt... tree | commitdiff
2013-12-19 Mark AbrahamFix non-critical typo in #ifdef GMX_OMPEN_MP tree | commitdiff
2013-11-26 Berk HessFixed return value of gmx_mtop_bondeds_free_energy tree | commitdiff
2013-11-19 Szilárd PállFix DD load balancing bug with GPU sharing tree | commitdiff
2013-11-15 Berk Hesscorrected potential nbnxn SIMD memory issue tree | commitdiff
2013-11-13 Szilard PallClarified GPU selection output and mdrun help tree | commitdiff
2013-11-08 Berk Hessfix nbnxn atom sorting with distant bondeds tree | commitdiff
2013-11-07 Berk Hesscorrected dynamic load balancing when sharing GPUs tree | commitdiff
2013-11-06 Szilard Pallenable GPU sharing among tMPI ranks tree | commitdiff
2013-11-05 Berk HessGPU detection is done once per physical node tree | commitdiff
2013-11-05 Berk Hessremoved (harmless) left-over in nbnxn SIMD kernels tree | commitdiff
2013-10-31 Berk Hessreorganized GPU detection and selection tree | commitdiff
2013-10-31 Mark AbrahamRename GMX_IS_* to GMX_TARGET_* tree | commitdiff
2013-10-29 Berk Hesscorrected volume with serial NPT replica exchange tree | commitdiff
2013-10-28 Berk Hessimproved the nbnxn buffer size estimate with GPUs tree | commitdiff
2013-10-26 Roland SchulzFix NBNxN SIMD reference kernels tree | commitdiff
2013-10-22 Berk Hessfixed recent bug with CUDA texture objects tree | commitdiff
2013-10-22 Berk Hessfixed OpenMP threads being pinned to the same cores tree | commitdiff
2013-10-18 Mark AbrahamBlueGene/Q Verlet cut-off scheme kernels tree | commitdiff
2013-10-17 Mark AbrahamFix typo in g_membed documentation tree | commitdiff
2013-10-17 Roland SchulzFix SIMD C reference nbnxn kernels tree | commitdiff
2013-10-17 Michael ShirtsRestarting from checkpoint no longer reinitializes... tree | commitdiff
2013-10-16 Berk Hessavoid division by zero in SIMD angles and dihedrals tree | commitdiff
2013-10-16 Michael Shirtsturning off expanded ensemble for all integrators but... tree | commitdiff
2013-10-16 Berk Hessfixed a half bin misalignment in gmx_vanhove -or tree | commitdiff
2013-10-16 Michael ShirtsFixes a problem with pair type 2 interactions with... tree | commitdiff
2013-10-15 Szilard Pallmake use of CUDA stream priorities tree | commitdiff
2013-10-14 Szilard Palluse CUDA texture objects when supported tree | commitdiff
2013-10-11 Berk Hessintroduced general 4-wide SIMD support tree | commitdiff
2013-10-10 Berk Hessfixed nbnxn 4x8 pair search without AVX tree | commitdiff
2013-10-03 Christoph JunghansFix parallel build for GMX_BUILD_OWN_FFTW tree | commitdiff
2013-10-02 Berk HessFixes reaction field free energy bug tree | commitdiff
2013-10-01 Mark AbrahamSilence clang warnings tree | commitdiff
2013-09-29 Szilard Pallallow compilation to optimize for CUDA compute cap... tree | commitdiff
2013-09-29 Jarvist Moore FrostCorrected info text. -center --> -boxcenter tree | commitdiff
2013-09-27 Manuel LuitzFixed limitations in g_cluster tree | commitdiff
2013-09-26 Michael Shirtslogic fix for free energies with mdrun -rerun tree | commitdiff
2013-09-26 Christoph JunghansDrop md5sum check for GMX_BUILD_OWN_FFTW tree | commitdiff
2013-09-25 Erik LindahlFix bug in (long) neighborlist SIMD padding when adding... tree | commitdiff
2013-09-21 Berk Hessfixed multiple distance restraints with OpenMP tree | commitdiff
2013-09-20 Mark AbrahamDescribed another way g_tune_pme might reasonably fail tree | commitdiff
2013-09-20 Mark AbrahamFix total time measurement with separate PME nodes tree | commitdiff
2013-09-19 Mark AbrahamFixed reading history_t from checkpoint tree | commitdiff
2013-09-19 Mark AbrahamFixed g_tune_pme assumption that MPI is available tree | commitdiff
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
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