gmx_pme_comm_vir_ene_t Struct Reference

#include <gromacs/ewald/pme_pp_communication.h>

Description

Helper struct for PP-PME communication of virial and energy.

The contents are communicated over MPI in memcpy style, so should remain suitable for that.

Public Attributes
float	cycles
	Counter of CPU cycles used.
StopCondition	stop_cond
	Flag used in responding to an external signal to terminate.
matrix	vir_q
	Virial, energy, and derivative of potential w.r.t. lambda for charge and Lennard-Jones.
matrix	vir_lj
real	energy_q
real	energy_lj
real	dvdlambda_q
real	dvdlambda_lj

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The documentation for this struct was generated from the following file:

• src/gromacs/ewald/pme_pp_communication.h