Tag: ImdSession

Gromacs: gmx::ForceElement Class Reference

Force element. The force element manages the call to either do_force(…) or relax_shell_flexcon(…)   ForceElement (StatePropagatorData *statePropagatorData, EnergyData *energyData, FreeEnergyPerturbationData *freeEnergyPerturbationData, bool isVerbose, bool isDynamicBox, FILE *fplog, const t_commrec *cr, const t_inputrec *inputrec, const MDAtoms *mdAtoms, t_nrnb *nrnb, t_forcerec *fr, gmx_wallcycle *wcycle, MdrunScheduleWorkload *runScheduleWork, VirtualSitesHandler *vsite, ImdSession *imdSession, pull_t *pull_work,…

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Gromacs: src/gromacs/domdec/partition.h File Reference

#include <cstdio> #include “gromacs/math/vectypes.h” #include “gromacs/utility/basedefinitions.h” #include “gromacs/utility/real.h” This browser is not able to show SVG: try Firefox, Chrome, Safari, or Opera instead. This file declares functions for mdrun to call to make a new domain decomposition, and check it. Author Berk Hess hess@.nosp@m.kth..nosp@m.se bool  check_grid_jump (int64_t step, const gmx_domdec_t…

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Gromacs: gmx::LegacySimulator Class Reference

Struct to handle setting up and running the different simulation types. This struct is a mere aggregate of parameters to pass to run a simulation, so that future changes to names and types of them consume less time when refactoring other code. Having multiple simulation types as member functions isn’t…

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Gromacs: gmx::DomDecHelper Class Reference

Infrastructure element responsible for domain decomposition. This encapsulates the function call to domain decomposition, which is important for performance but outside of the current scope of the modular simulator project. This relies on legacy data structures for the state and the topology. This element does not implement the ISimulatorElement interface,…

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Gromacs: Class Members – Variables

Gromacs: Class Members – Variables   – n – N : t_UmbrellaWindow , t_bb n : t_coordselection , t_methoddata_kwreal , t_methoddata_permute , t_partition , gmx_fft_fftpack , t_spheresurfacebin , t_methoddata_kwint n_alloc : t_spheresurfacebin n_at_lam : df_history_t n_dev : gmx_gpu_info_t n_dev_compatible : gmx_gpu_info_t nalloc : cu_atomdata , cl_atomdata , gmx_ana_selvalue_t , swap_compartment…

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