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Make gmx_multisim_t a C++ object
2019-09-11 Mark AbrahamMake gmx_multisim_t a C++ object
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2019-09-10 Mark AbrahamAvoid warning in no-mpi build
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2019-09-10 Artem ZhmurovMaking DeviceBuffer availible in non-GPU builds
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2019-09-10 Paul BauerAdd indication on how to enable ImageMagick convert
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2019-09-09 Szilárd PállAssert the types of OpenCL kernels arguments
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2019-08-25 Artem ZhmurovMake use of recent changes to prepareKernelArguments...
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2019-08-25 Artem ZhmurovMisceleneous improvements to the Leap Frog tests
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2019-08-20 Mark AbrahamApply clang-tidy-8 readability-uppercase-literal-suffix
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2019-08-20 Mark AbrahamUse potential-shift as default modifier
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2019-08-09 Berk HessMove bonded function table into bonded.cpp
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2019-08-08 Mark AbrahamInitialize gmx_ekindata_t and t_vcm properly
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2019-08-06 Artem ZhmurovFix for cmake lists in mdlib tests
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2019-07-31 Artem ZhmurovChange the file structure in constraints tests
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2019-07-31 Szilárd PállStore wcycle pointer in nonbonded_verlet_t
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2019-07-26 Artem ZhmurovRemove PImpl scaffolding from CUDA version of SETTLE
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2019-07-05 Kevin BoydChange error message when attempting to offload to...
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2019-07-05 Artem ZhmurovRemove PImpl scaffolding from CUDA version of LINCS
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2019-07-04 Artem ZhmurovUse reallocateDeviceBuffer(...) in CUDA version of...
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2019-07-03 Artem ZhmurovEarly exit for CUDA versions of SETTLE and LINCS
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2019-07-03 Artem ZhmurovMemory management fixes in CUDA version of LINCS
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2019-06-28 Szilárd PállSeparate CPU NB kernel and buffer clearing subcounters
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2019-06-28 Magnus LundborgFused GPU bonded kernels
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2019-06-18 Artem ZhmurovCombine CUDA Leap-Frog, LINCS and SETTLE. I.
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2019-05-24 Artem ZhmurovClarify which of the main energy terms are printed.
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2019-05-13 Paul BauerFix math formatting in reference manual
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2019-05-12 Artem ZhmurovCUDA version of Leap-Frog integrator with basic tests
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2019-05-06 Mark AbrahamImprove how mdrun -noappend names output files
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2019-05-02 Artem ZhmurovUse test with parameters for EnergyOutput
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2019-04-30 Artem ZhmurovCUDA version of SETTLE algorithm with basic tests
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2019-04-29 Artem ZhmurovFix for the CUDA version of LINCS
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2019-04-28 Artem ZhmurovCUDA version of LINCS constraints.
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2019-04-04 Carsten KutznerEarly exit from mdrun if group scheme is detected in...
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2019-04-04 Artem ZhmurovRemove isPressureCouplingStep(...)
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2019-04-04 Artem ZhmurovRemove isTemperatureCouplingStep(...)
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2019-03-13 Artem ZhmurovBasic routines to handle periodic boundary.
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2019-02-19 Artem ZhmurovPBC setup for GPU is moved into pbcutils.
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2019-02-13 Artem ZhmurovIgnore Visual Studio Code metadata.
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The ultimate molecular dynamics simulation package