biod.pnpi.spb.ru / alexxy / gromacs.git / history
? search:
summary | shortlog | log | commit | commitdiff | tree
first ⋅ prev ⋅ next
Fix message about incorrect usage of dihedral type 9
[alexxy/gromacs.git] / src / kernel /
2014-09-22 Roland SchulzFix message about incorrect usage of dihedral type 9 tree | commitdiff
2014-08-30 David van der SpoelFixes issue with vsiten and verlet buffers. tree | commitdiff
2014-06-25 David van der SpoelAdded check for domain decomposition and shells. tree | commitdiff
2014-06-24 David van der SpoelAdded check in grompp for shells and inputrec issues. tree | commitdiff
2014-06-22 David van der SpoelImplemented fatal error for nstcalcenergy!=1 with shells. tree | commitdiff
2014-06-22 Rossen ApostolovMore clear message for undefined pullgroups. tree | commitdiff
2014-06-18 Erik LindahlFixed CMake 2.8.12+ CUDA dylib bugs and warnings on... tree | commitdiff
2014-06-17 Erik LindahlDisabled replica exchange when T not in order tree | commitdiff
2014-06-17 Carlo CamilloniFix a Replica Exchange output problem tree | commitdiff
2014-06-17 Berk HessUpdated mdrun -npme documentation tree | commitdiff
2014-06-13 Berk HessMade shells work with the Verlet scheme tree | commitdiff
2014-06-12 Berk HessMade gmxcheck -rmsd work again with forces tree | commitdiff
2014-06-11 Berk HessMade repl_ex time step more readable tree | commitdiff
2014-06-10 Rossen ApostolovPrint in higher precision repl_ex timestep. tree | commitdiff
2014-06-10 Erik LindahlProcess negative sigma correctly with combrule 2 or 3 tree | commitdiff
2014-06-05 Berk HessFixed shift and switch modifiers, particularly for... tree | commitdiff
2014-06-05 Berk HessFix constraint virial with multiple time stepping tree | commitdiff
2014-05-22 Rossen ApostolovNormal modes don't work currently with virtual sites... tree | commitdiff
2014-05-22 Mark AbrahamAdd fatal errors for VV and twin-range MTS tree | commitdiff
2014-04-21 Michael ShirtsIssue warnings for potential switch w/o defining switch... tree | commitdiff
2014-03-17 Mark AbrahamHouse-keeping for MTTK tree | commitdiff
2014-03-01 Mark AbrahamAdd fatal error for Andersen+constraints+DD tree | commitdiff
2014-02-24 Mark AbrahamPermit warning-free use of Andersen thermostat tree | commitdiff
2014-02-21 Mark AbrahamReinstate shell code with DD tree | commitdiff
2014-02-08 Mark AbrahamIssue fatal errors rather than use broken shell code tree | commitdiff
2014-01-28 Mark AbrahamRemove unused fplog tree | commitdiff
2014-01-28 Mark AbrahamUnify logic for timing counts tree | commitdiff
2014-01-28 Szilárd Pállclarified OpenMP-related things in mdrun help/man tree | commitdiff
2013-12-29 Peter KassonPatch for Native Client builds. tree | commitdiff
2013-11-19 Szilárd PállFix DD load balancing bug with GPU sharing tree | commitdiff
2013-11-13 Szilard PallClarified GPU selection output and mdrun help 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
2013-10-31 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
2013-10-18 Mark AbrahamBlueGene/Q Verlet cut-off scheme kernels tree | commitdiff
2013-10-17 Michael ShirtsRestarting from checkpoint no longer reinitializes... tree | commitdiff
2013-10-16 Michael Shirtsturning off expanded ensemble for all integrators but... tree | commitdiff
2013-10-16 Michael ShirtsFixes a problem with pair type 2 interactions with... tree | commitdiff
2013-09-21 Berk Hessfixed multiple distance restraints with OpenMP tree | commitdiff
2013-09-20 Mark AbrahamFix total time measurement with separate PME nodes 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
2013-08-20 Berk Hessfixed parallel normal modes with PME tree | commitdiff
2013-07-24 Berk Hessimplemented plain-C SIMD macros for reference tree | commitdiff
2013-07-18 Mark AbrahamFixed pdb2gmx -vsite hydrogen -o conf.pdb 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
2013-06-20 Michael ShirtsFixing a problem when dhdl and replex are not multiples tree | commitdiff
2013-06-03 Berk Hessfixed deadlock with replica exchange and -maxh tree | commitdiff
2013-05-30 Michael ShirtsFixing the constraint dhdl term in shake tree | commitdiff
2013-05-30 Mark AbrahamWork around for correct treatment of all-vs-all 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
2013-05-21 Mark AbrahamUpdated grompp cut-off and PME-Switch checks tree | commitdiff
2013-05-21 Michael ShirtsFixed problem with bond constraint dhdl being left out 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 Christoph Junghansimprove build with OpenMM, still not 100% fixed 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 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 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 Teemu MurtolaMerge branch 'release-4-5-patches' tree | commitdiff
2013-04-18 Berk Hesschanged mdrun -nsteps to gmx_large_int_t tree | commitdiff
2013-04-16 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
2013-03-26 Roland SchulzMerge release-4-5-patches into release-4-6 tree | commitdiff
2013-03-19 Christoph JunghansMerge "Essential dynamics: fixed legend in ED .xvg... tree | commitdiff
2013-03-14 Berk Hesscorrected grompp rvdw charge-group radii check tree | commitdiff
2013-03-12 Mark AbrahamMerge "fix broken things in mkhtml" into release-4-6 tree | commitdiff
2013-03-11 Mark AbrahamMerge "Fixes linkage with FFTW + MKL for BLAS/LAPACK... tree | commitdiff
2013-03-05 Roland SchulzFixes linkage with FFTW + MKL for BLAS/LAPACK tree | commitdiff
2013-02-20 Berk Hessadded mdrun check for Verlet+perturbed atoms tree | commitdiff
2013-02-20 Berk Hessfixed issues with FEP soft-core and cut-off's tree | commitdiff
2013-02-20 Mark AbrahamMerge release-4-5-patches into release-4-6 tree | commitdiff
2013-02-15 Michael Shirtsbugfix for md-vv + nose-hoover + (nstcalcenergy > nsttc... tree | commitdiff
2013-02-15 Mark AbrahamMerge "Minor fixes to Verlet kernels" into release-4-6 tree | commitdiff
2013-02-15 Mark AbrahamMerge "improved PME load balancing reporting" into... tree | commitdiff
2013-02-15 Mark AbrahamMerge "Unwinds flag dependencies in g_order." into... tree | commitdiff
2013-02-15 Mark AbrahamMerge "use legacy CUDA non-bonded kernels only on Fermi... tree | commitdiff
2013-02-15 Berk Hessimproved PME load balancing reporting tree | commitdiff
2013-02-13 Roland SchulzMerge "improve setup of multiple tf tables" into releas... tree | commitdiff
2013-02-13 Roland SchulzMerge "Updated FindGSL.cmake to version written by... tree | commitdiff
2013-02-12 Mark AbrahamMerge "PME-only counters are now reset with -maxh ... tree | commitdiff
2013-02-12 Mark AbrahamMerge "fixed bug with sd integrator and OpenMP threadin... tree | commitdiff
2013-02-12 Mark AbrahamMerge "Fix CUDA_HOST_COMPILER flag name" into release-4-6 tree | commitdiff
2013-02-09 Roland SchulzMerge "Typo fix" into release-4-6 tree | commitdiff
2013-02-09 Mark AbrahamTypo fix tree | commitdiff
2013-02-01 Berk HessPME-only counters are now reset with -maxh -resethway tree | commitdiff
next
Local GROMACS mirror with custom stuff