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Remove note about cutoff-scheme from mdrun docs
[alexxy/gromacs.git] / src /
2019-09-19 Kevin BoydRemove note about cutoff-scheme from mdrun docs tree | commitdiff
2019-09-19 Christian BlauConsistently change densityfitting spreading weight... tree | commitdiff
2019-09-18 Berk HessFix incorrect DD ndim assertion tree | commitdiff
2019-09-18 Pascal Merzv-rescale thermostat for modular simulator tree | commitdiff
2019-09-18 Paul BauerRead TPR file body in buffer tree | commitdiff
2019-09-18 Szilárd PállSet up workload data structures tree | commitdiff
2019-09-18 Alan GrayGPU Force Halo Exchange tree | commitdiff
2019-09-18 Christian BlauAdd mdp option documentation for density fitting. tree | commitdiff
2019-09-17 Pascal MerzMinor tweaks to sum_dhdl and setCurrentLambdasLocal tree | commitdiff
2019-09-17 Pascal MerzFix position pinning for modular simulator tree | commitdiff
2019-09-17 Berk HessRemove spurious newline from log file tree | commitdiff
2019-09-17 Berk HessFix todos for update groups tree | commitdiff
2019-09-17 Pascal MerzFix modular simulator MPI bugs tree | commitdiff
2019-09-17 Pascal MerzMake modular simulator the default code path for md... tree | commitdiff
2019-09-17 Pascal MerzFix force element tree | commitdiff
2019-09-17 Pascal MerzEnable checkpointing for modular simulator tree | commitdiff
2019-09-16 Berk HessRemove obsolete mdp option ns-type tree | commitdiff
2019-09-16 ejjordanAdd some cool quotes tree | commitdiff
2019-09-16 Szilárd PállRefactor GPU buf ops-related launches in do_force() tree | commitdiff
2019-09-16 Alan GrayGPU halo exchange tree | commitdiff
2019-09-16 Berk HessAdd virtual site type 2FD tree | commitdiff
2019-09-16 Mark AbrahamAvoid short-range GPU operations with no work tree | commitdiff
2019-09-16 Szilárd PállEliminate unnecessary GPU stream dependency call tree | commitdiff
2019-09-16 Berk HessAdd option request 1D DD with 1 pulse tree | commitdiff
2019-09-15 Pascal MerzIntroduce the modular simulator tree | commitdiff
2019-09-13 Erik LindahlAdd rounding correction to unsafe simd exp tests too tree | commitdiff
2019-09-13 Erik LindahlFix clang tidy warnings in SIMD code tree | commitdiff
2019-09-13 Berk HessFix nonbonded-bench compilation issue tree | commitdiff
2019-09-13 Paul BauerFix nightly failures tree | commitdiff
2019-09-13 Berk HessAdd nbnxm kernel benchmark tool tree | commitdiff
2019-09-13 Christoph Junghanscmake: add option to install legacy headers tree | commitdiff
2019-09-13 Szilárd PállFix GPU X buffer ops with empty domain tree | commitdiff
2019-09-12 Mark AbrahamDisable report-methods end-to-end test tree | commitdiff
2019-09-12 Szilárd PállReorganize on-GPU PME force reduction flag handling tree | commitdiff
2019-09-12 Artem ZhmurovChange PaddedVector to PaddedHostVector for force CPU... tree | commitdiff
2019-09-12 Erik LindahlAdjust test range and fix singleaccuracy tests tree | commitdiff
2019-09-12 Pascal MerzUpdate modular simulator tests tree | commitdiff
2019-09-12 Berk HessFix master not compiling tree | commitdiff
2019-09-12 Berk HessEnable TPI with the Verlet cut-off scheme tree | commitdiff
2019-09-12 Erik LindahlAdded SIMD cbrt and invcbrt functions tree | commitdiff
2019-09-12 Erik LindahlAdded SIMD log2 and pow math functions tree | commitdiff
2019-09-12 Erik LindahlUpdate SIMD math tests and improve accuracy tree | commitdiff
2019-09-11 Mark AbrahamMake gmx_multisim_t a C++ object tree | commitdiff
2019-09-11 Paul BauerRemove -sub option from trjconv tree | commitdiff
2019-09-11 Artem ZhmurovFix for the post-submit failure tree | commitdiff
2019-09-11 Artem ZhmurovDecouple GPU force buffer management from buffer ops... tree | commitdiff
2019-09-11 Paul BauerBasic toolchain to facilitate GMXAPI build tree | commitdiff
2019-09-11 Artem ZhmurovDecouple coordinates buffer management from buffer... tree | commitdiff
2019-09-11 Artem ZhmurovReorganize PME code: tree | commitdiff
2019-09-11 Christian BlauAdd comments to grompp generated .mdp output for densit... tree | commitdiff
2019-09-11 Christian BlauEnd to end test for density fitting tree | commitdiff
2019-09-11 Christian BlauDensityfitting write int64_t indices instead of gmx... tree | commitdiff
2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases tree | commitdiff
2019-09-11 Magnus LundborgTidy up the FE kernel tree | commitdiff
2019-09-10 Mark AbrahamAvoid warning in no-mpi build tree | commitdiff
2019-09-10 Artem ZhmurovMaking DeviceBuffer availible in non-GPU builds tree | commitdiff
2019-09-10 Paul BauerFix nightly build tree | commitdiff
2019-09-10 Paul BauerAdd method to extract clusters from trajectory tree | commitdiff
2019-09-10 M. Eric IrrgangFix parameter key look-up in gmxapi TPR reader. tree | commitdiff
2019-09-10 Magnus LundborgMore templating of gmx_nb_free_energy_kernel() tree | commitdiff
2019-09-10 Szilárd PállEliminate raw force flags in do_force_lowlevel() tree | commitdiff
2019-09-10 Mark AbrahamUse more RAII semantics with t_commrec tree | commitdiff
2019-09-10 Christian BlauUse the current mass instead of massA in density fittin... tree | commitdiff
2019-09-10 Christian BlauAccount for reference density origin shift in pbc corre... tree | commitdiff
2019-09-10 Pascal MerzCompositeSimulatorElement for the modular simulator tree | commitdiff
2019-09-10 Pascal MerzCoordinate Propagators tree | commitdiff
2019-09-10 Pascal MerzStatePropagatorData: Introduced const box accessor... tree | commitdiff
2019-09-10 Pascal MerzAdd trivial const qualifiers to shellfc and EnergyOutput tree | commitdiff
2019-09-10 Pascal MerzConstraint element for the modular simulator tree | commitdiff
2019-09-09 Szilárd PállAssert the types of OpenCL kernels arguments tree | commitdiff
2019-09-09 Szilárd PállPass gmx::ForceFlags to CPU nbnxm dispatch code tree | commitdiff
2019-09-09 Szilárd PállPass the new gmx::ForceFlags to the nbnxm module tree | commitdiff
2019-09-09 Berk HessRemove incorrect check with rf-zero tree | commitdiff
2019-09-09 Pascal MerzDomain decomposition and PME load balancing for modular... tree | commitdiff
2019-09-09 Christian BlauRelative entropy as density similarity measure tree | commitdiff
2019-09-09 Paul BauerAdd gmx convert-trj tree | commitdiff
2019-09-09 Berk HessExtract Cartesian data from DDRankSetup tree | commitdiff
2019-09-09 Berk HessRename DDSetup to DDGridSetup tree | commitdiff
2019-09-09 Christian BlauAdd option to normalize densities prior to density... tree | commitdiff
2019-09-09 Berk HessClean up PME rank variables tree | commitdiff
2019-09-09 Christian BlauAdding every N-steps option to densityfitting tree | commitdiff
2019-09-09 Berk HessRefactor init_domain_decomposition() tree | commitdiff
2019-09-07 Pascal MerzMake pme_loadbal_do() independent of t_state tree | commitdiff
2019-09-07 Pascal MerzForceElement and ShellFCElement for the modular simulator tree | commitdiff
2019-09-06 Christian BlauAdding energy output field for density fitting tree | commitdiff
2019-09-06 Pascal MerzComputeGlobalsElement for the modular simulator tree | commitdiff
2019-09-06 Mark AbrahamClean up commrec uniformly tree | commitdiff
2019-09-06 Christian BlauPeriodic boundary correction for density fitting tree | commitdiff
2019-09-06 Berk HessExtract getting of DDRankSetup tree | commitdiff
2019-09-06 Berk HessAdd PP grid info to DDRankSetup tree | commitdiff
2019-09-05 Pascal MerzIntroduce topology class for modular simulator tree | commitdiff
2019-09-05 Mark AbrahamUpdate mdrun test comparison infrastructure tree | commitdiff
2019-09-05 Pascal MerzRename MicroState to StatePropagatorData for modular... tree | commitdiff
2019-09-05 Berk HessExtract DDRankSetup from gmx_domdec_comm_t tree | commitdiff
2019-09-05 Christian BlauAdd reference density file option to densityfitting tree | commitdiff
2019-09-05 Pascal MerzAdapt inheritance intendation to uncrustify tree | commitdiff
2019-09-05 Pascal MerzMake do_constrain_first() independent of t_state tree | commitdiff
2019-09-05 Berk HessSplit off getting of the DD setup tree | commitdiff
2019-09-04 Berk HessCollect settings for DD in DDSettings tree | commitdiff
2019-09-04 Berk HessExtract getting of DDSystemInfo tree | commitdiff
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