#include <cstdio>
#include "gromacs/math/vectypes.h"
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
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void | increaseNstlist (FILE *fplog, t_commrec *cr, t_inputrec *ir, int nstlistOnCmdline, const gmx_mtop_t *mtop, const matrix box, real effectiveAtomDensity, bool useOrEmulateGpuForNonbondeds, const gmx::CpuInfo &cpuinfo) |
| Try to increase nstlist when using the Verlet cut-off scheme. More...
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void | setupDynamicPairlistPruning (const gmx::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...
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void | printNbnxmPressureError (const gmx::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...
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void increaseNstlist |
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FILE * |
fplog, |
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t_commrec * |
cr, |
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t_inputrec * |
ir, |
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int |
nstlistOnCmdline, |
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const gmx_mtop_t * |
mtop, |
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const matrix |
box, |
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real |
effectiveAtomDensity, |
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bool |
useOrEmulateGpuForNonbondeds, |
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const gmx::CpuInfo & |
cpuinfo |
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Try to increase nstlist when using the Verlet cut-off scheme.
- Parameters
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[in,out] | fplog | Log file |
[in] | cr | The communication record |
[in] | ir | The input parameter record |
[in] | nstlistOnCmdline | The value of nstlist provided on the command line |
[in] | mtop | The global topology |
[in] | box | The unit cell |
[in] | effectiveAtomDensity | The effective atom density |
[in] | useOrEmulateGpuForNonbondeds | Tells if we are using a GPU for non-bondeds |
[in] | cpuinfo | Information about the CPU(s) |
void printNbnxmPressureError |
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const gmx::MDLogger & |
mdlog, |
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const t_inputrec & |
inputrec, |
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const gmx_mtop_t & |
mtop, |
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real |
effectiveAtomDensity, |
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const PairlistParams & |
listParams |
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Prints an estimate of the error in the pressure due to missing interactions.
The NBNxM algorithm tolerates a few missing pair interactions. Missing pair interactions will lead to a systematic overestimates of the pressure when dispersion forces dominate at the cut-off distance. This routine prints an overestimate of the error in the average pressure.
- Parameters
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[in,out] | mdlog | MD logger |
[in] | inputrec | The input parameter record |
[in] | mtop | The global topology |
[in] | effectiveAtomDensity | The effective atom density of the system |
[in] | listParams | The list setup parameters |
void setupDynamicPairlistPruning |
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const gmx::MDLogger & |
mdlog, |
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const t_inputrec & |
inputrec, |
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const gmx_mtop_t & |
mtop, |
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real |
effectiveAtomDensity, |
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const interaction_const_t & |
interactionConst, |
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PairlistParams * |
listParams |
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Set up the dynamic pairlist pruning.
- Parameters
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[in,out] | mdlog | MD logger |
[in] | inputrec | The input parameter record |
[in] | mtop | The global topology |
[in] | effectiveAtomDensity | The effective atom density of the system |
[in] | interactionConst | The nonbonded interactions constants |
[in,out] | listParams | The list setup parameters |