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Fix random fpe errors by proper initialization.
2021-10-05 Sebastian KehlFix random fpe errors by proper initialization.
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2021-10-05 Sebastian KehlClang-format.
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2021-10-05 Sebastian KehlFix some more double literals.
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2021-10-05 Sebastian KehlUpdate user-guide and reference manual.
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2021-10-05 Sebastian KehlFix port of gapsys-LJ to simd.
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2021-10-05 Sebastian KehlFix range checks for new parameters.
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2021-10-05 Sebastian KehlFix sign in 14-interactions with sc-gapsys.
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2021-10-05 Sebastian KehlIntroduce explicit parameters for gapsys-sc.
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2021-10-05 Sebastian KehlRemove SoftcoreType::None.
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2021-10-05 Sebastian KehlSwap position of sc-function in readir.
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2021-10-05 Sebastian KehlReverse order of conditions.
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2021-10-05 Sebastian KehlFix use of literals.
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2021-10-05 Sebastian KehlRemove changes to the test cases.
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2021-10-05 Sebastian KehlAdd gapsys softcore function.
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2021-09-30 Mark AbrahamAdd hipSYCL support to GPU 3DFFT
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2021-09-13 Magnus LundborgCalculate FEP (GPU) splines for all atoms.
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2020-11-05 Magnus LundborgSet pbcatom_input in order to pass later checks
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2020-10-08 Artem ZhmurovAdd Andrey Alekseenko to the list of authors
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2020-09-17 Pascal MerzRename VRescaleThermostat to VelocityScalingTemperatureCoupling
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2020-09-08 Christian BlauAllow density-guided simulations to translate structure
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2020-09-04 Christian BlauString to array conversion functions
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2020-08-20 Magnus LundborgMake it possible to use FEP lambda states as a reaction...
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2020-07-01 Paul BauerChange builds that use failing docker containers
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2020-06-26 Berk HessMove dispersion correction call to do_force()
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2020-02-21 Berk HessAdd fatal error when multisim runs sharing state have...
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2019-12-22 Berk HessUse ListOfLists for atom to constraint mapping
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2019-12-22 Berk HessMove nr_nonperturbed out of t_ilist
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2019-12-20 Alan GrayAdd user guide doc for GPU buffer ops and comms env...
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2019-12-19 Alan GrayRelease note for GPU direct communications
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2019-12-19 Berk HessFix mdrun appending invalidating energy files
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2019-12-13 Artem ZhmurovClean up outdated comments in md.cpp
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2019-11-19 Berk HessFix bonded atom communication performance
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2019-11-14 ejjordanRemove qm dependence on forcerec in do_force_lowlevel
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2019-11-14 ejjordanRemove useGpuNonbonded from launchGpuEndOfStepTasks...
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2019-11-12 Paul BauerIndicate which versions are no longer supported
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2019-10-30 Pascal MerzFix modular simulator documentation
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2019-10-23 Berk HessUse gmx::Range in Nbnxm gridding functions
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2019-10-21 Artem ZhmurovAdd environment variable that changes the meaning of...
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2019-10-16 Christian BlauExponential moving average
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2019-10-11 Paul BauerAdd helper to reuse generated TPR files in testing
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2019-10-09 Szilárd PállAdd GPU event to mark that coordinate update is done
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2019-10-08 Artem ZhmurovFix for the recent nightly failure
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2019-10-01 Mark AbrahamMove GPU task assignment
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2019-09-24 Paul BauerRead in TPR char buffer as vector
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2019-09-24 Berk HessRemove obsolete dd_get_ns_ranges()
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2019-09-19 Paul BauerSplit up do_tpx_body functions
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2019-09-17 Berk HessRemove spurious newline from log file
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2019-09-12 Berk HessEnable TPI with the Verlet cut-off scheme
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2019-09-11 Mark AbrahamFix multi-sim restart handling in corner cases
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2019-09-10 Paul BauerAdd method to extract clusters from trajectory
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2019-09-05 Pascal MerzAdapt inheritance intendation to uncrustify
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2019-09-05 Pascal MerzMake do_constrain_first() independent of t_state
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2019-08-03 Berk HessRemove semicolon from GPU TERM macros
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2019-07-03 Magnus LundborgVectorize GPU bonded data.
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2019-07-01 Berk HessTemplate free-energy kernel on differing coul/vdw soft...
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2019-06-27 Kevin BoydUse random water removal in gmx solvate
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2019-06-20 Berk HessRemove unnecessary #if GMX_MPI in pme code
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2019-03-01 Szilárd PállClarify force buffer setup code in do_force
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2019-02-27 Mark AbrahamRemove minor broken functionality in gmx bar
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2019-02-27 Berk HessCollect dispersion correction code
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2019-02-21 Paul BauerRefactor t_molinfo to MoleculeInformation class
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2019-01-30 Szilárd PállFix double-increment of GPU NB launch subcounter
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2018-11-08 Paul BauerGive error when rerun with identical file names
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2018-11-08 Berk HessFix bug with DD for dims without PBC
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2018-11-01 Paul BauerProperly define Bromine in amber forcefields
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2018-10-23 Joe JordanProperly attribute work and use correct dates for binaryinfo...
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2018-09-13 Roland SchulzRemove useless comments
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2018-09-07 Roland SchulzSimplify Allocator
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2018-09-03 Paul BauerAllow documentation to build in parallel
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2017-10-03 Magnus LundborgWrite atom masses and partial charges to TNG
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2014-07-01 Teemu MurtolaAdjust include directory order for some corner cases
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Local GROMACS mirror with custom stuff