/**< Cut-off for multi-body interactions, also 2-body bonded when \p cutoff_mody > \p cutoff */
real cutoff_mbody = 0;
/**< The minimum guaranteed cell-size, Cartesian indexing */
- rvec cellsize_min = {};
+ gmx::RVec cellsize_min = { 0, 0, 0 };
/**< The minimum guaranteed cell-size with dlb=auto */
- rvec cellsize_min_dlb = {};
+ gmx::RVec cellsize_min_dlb = { 0, 0, 0 };
/**< The lower limit for the DD cell size with DLB */
real cellsize_limit = 0;
/**< Effectively no NB cut-off limit with DLB for systems without PBC? */
- gmx_bool bVacDLBNoLimit = false;
+ bool bVacDLBNoLimit = false;
/** With PME load balancing we set limits on DLB */
- gmx_bool bPMELoadBalDLBLimits = false;
+ bool bPMELoadBalDLBLimits = false;
/** DLB needs to take into account that we want to allow this maximum
* cut-off (for PME load balancing), this could limit cell boundaries.
*/
real PMELoadBal_max_cutoff = 0;
/**< box lower corner, required with dim's without pbc and -gcom */
- rvec box0 = {};
+ gmx::RVec box0 = { 0, 0, 0 };
/**< box size, required with dim's without pbc and -gcom */
- rvec box_size = {};
+ gmx::RVec box_size = { 0, 0, 0 };
/**< The DD cell lower corner, in triclinic space */
- rvec cell_x0 = {};
+ gmx::RVec cell_x0 = { 0, 0, 0 };
/**< The DD cell upper corner, in triclinic space */
- rvec cell_x1 = {};
+ gmx::RVec cell_x1 = { 0, 0, 0 };
/**< The old \p cell_x0, to check cg displacements */
- rvec old_cell_x0 = {};
+ gmx::RVec old_cell_x0 = { 0, 0, 0 };
/**< The old \p cell_x1, to check cg displacements */
- rvec old_cell_x1 = {};
+ gmx::RVec old_cell_x1 = { 0, 0, 0 };
/** The communication setup and charge group boundaries for the zones */
gmx_domdec_zones_t zones;
* dynamic load balancing.
*/
/**< Zone limits for dim 1 with staggered grids */
- gmx_ddzone_t zone_d1[2];
+ std::array<gmx_ddzone_t, 2> zone_d1;
/**< Zone limits for dim 2 with staggered grids */
gmx_ddzone_t zone_d2[2][2];
/** The coordinate/force communication setup and indices */
- gmx_domdec_comm_dim_t cd[DIM];
+ std::array<gmx_domdec_comm_dim_t, DIM> cd;
/** Restricts the maximum number of cells to communicate with in one dimension
*
* Dynamic load balancing is not permitted to change sizes if it
int64_t master_cg_ddp_count = 0;
/** The number of cg's received from the direct neighbors */
- int zone_ncg1[DD_MAXZONE] = { 0 };
+ std::array<int, DD_MAXZONE> zone_ncg1 = { 0 };
/** The atom ranges in the local state */
DDAtomRanges atomRanges;
/* Cycle counters over nstlist steps */
/**< Total cycles counted */
- float cycl[ddCyclNr] = {};
+ std::array<float, ddCyclNr> cycl = { 0 };
/**< The number of cycle recordings */
- int cycl_n[ddCyclNr] = {};
+ std::array<int, ddCyclNr> cycl_n = { 0 };
/**< The maximum cycle count */
- float cycl_max[ddCyclNr] = {};
+ std::array<float, ddCyclNr> cycl_max = { 0 };
/**< Total flops counted */
double flop = 0.0;
/**< The number of flop recordings */
/**< Max \p load_sum over the ranks */
double load_max = 0.0;
/**< Was load balancing limited, per DD dim */
- ivec load_lim = {};
+ gmx::IVec load_lim = { 0, 0, 0 };
/**< Total time on PP done during PME overlap time */
double load_mdf = 0.0;
/**< Total time on our PME-only rank */
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff