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2026.0-dev-20251105-11eb1db
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Gromacs
2026.0-dev-20251105-11eb1db
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#include <gromacs/ewald/pme_internal.h>
Main PME data structure.
Public Member Functions | |
| gmx_pme_t (const gmx::MpiComm *mpiComm) | |
| Constructor, can be called with nullptr, in that case a single rank comm is used. | |
Public Attributes | |
| int | ndecompdim |
| int | nodeid |
| int | nodeid_major |
| int | nodeid_minor |
| int | nnodes |
| int | nnodes_major |
| int | nnodes_minor |
| const gmx::MpiComm | mpiCommSingleRank |
| const gmx::MpiComm & | mpiComm_ |
| MPI_Comm | mpi_comm_d [2] |
| bool | bUseThreads |
| int | nthread |
| bool | simulationIsParallel |
| bool | haveDDAtomOrdering |
| bool | bPPnode |
| bool | doCoulomb |
| bool | doLJ |
| bool | bFEP |
| bool | bFEP_q |
| bool | bFEP_lj |
| int | nkx |
| int | nky |
| int | nkz |
| bool | bP3M |
| int | pme_order |
| real | ewaldcoeff_q |
| real | ewaldcoeff_lj |
| real | epsilon_r |
| int | pmeGpuGridHalo = 0 |
| real | haloExtentForAtomDisplacement = .0 |
| enum PmeRunMode | runMode |
| PmeGpu * | gpu |
| std::unique_ptr< EwaldBoxZScaler > | boxScaler |
| The scaling data Ewald uses with walls (set at pme_init constant for the entire run) | |
| LongRangeVdW | ljpme_combination_rule |
| int | pmegrid_nx |
| int | pmegrid_ny |
| int | pmegrid_nz |
| int | pmegrid_nz_base |
| int | pmegrid_start_ix |
| int | pmegrid_start_iy |
| int | pmegrid_start_iz |
| std::unique_ptr< pme_spline_work > | spline_work |
| std::shared_ptr< PmeGridsStorage > | pmeGridsStorage |
| std::vector< PmeAndFftGrids > | gridsCoulomb |
| std::vector< PmeAndFftGrids > | gridsLJ |
| std::vector< GridsRef > | gridsRefs |
| std::vector< t_complex * > | cfftgrids |
| std::vector< int > | nnx |
| std::vector< int > | nny |
| std::vector< int > | nnz |
| std::vector< real > | fshx |
| std::vector< real > | fshy |
| std::vector< real > | fshz |
| std::vector< PmeAtomComm > | atc |
| matrix | recipbox |
| real | boxVolume |
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std::array< std::vector< real > , DIM > | bsp_mod |
| FastVector< real > | lb_buf1 |
| FastVector< real > | lb_buf2 |
| std::array< pme_overlap_t, 2 > | overlap |
| std::unique_ptr< PmeAtomComm > | atc_energy |
| std::vector< gmx::RVec > | bufv |
| std::vector< real > | bufr |
| std::unique_ptr< PmeSolve > | pmeSolve |
1.8.5