Gromacs  2026.0-dev-20241106-9ba7f4d
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pairlist_tuning.h File Reference
#include <cstdio>
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/real.h"
+ Include dependency graph for pairlist_tuning.h:
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Description

Declares functions for tuning adjustable parameters for the nbnxn non-bonded search and interaction kernels.

Author
Berk Hess hess@.nosp@m.kth..nosp@m.se

Functions

void gmx::increaseNstlist (FILE *fplog, t_commrec *cr, t_inputrec *ir, int nstlistOnCmdline, const gmx_mtop_t *mtop, const matrix box, real effectiveAtomDensity, bool useOrEmulateGpuForNonbondeds, const CpuInfo &cpuinfo)
 Try to increase nstlist when using the Verlet cut-off scheme. More...
 
void gmx::setupDynamicPairlistPruning (const MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const interaction_const_t &interactionConst, PairlistParams *listParams)
 Set up the dynamic pairlist pruning. More...
 
void gmx::printNbnxmPressureError (const MDLogger &mdlog, const t_inputrec &inputrec, const gmx_mtop_t &mtop, real effectiveAtomDensity, const PairlistParams &listParams)
 Prints an estimate of the error in the pressure due to missing interactions. More...