Procedures

ProcedureLocationProcedure TypeDescription
coupler_cfd_initcoupler_moduleSubroutine

Initialisation routine for coupler module - Every variable is sent and stored to ensure both md and cfd region have an identical list of parameters

coupler_md_get_average_periodcouplerFunction
coupler_md_get_dt_cfdcouplerFunction
coupler_md_get_md_steps_per_cfd_dtcouplerFunction
coupler_md_get_nstepscouplerFunction
coupler_md_get_save_periodcouplerFunction
coupler_md_initcoupler_moduleSubroutine

Initialisation routine for coupler module - Every variable is sent and stored to ensure both md and cfd region have an identical list of parameters

CPL_Cart_coordscouplerSubroutine

Determines process coords in appropriate realm's cartesian topology given a rank in any communicator

CPL_cfd_adjust_domaincoupler_moduleSubroutine
CPL_comm_stylecouplerFunction
CPL_create_commcoupler_moduleSubroutine
CPL_create_mapcoupler_moduleSubroutine
CPL_gathercouplerSubroutine

Perform gather operation on CPL_OLAP_COMM communicator. The CFD processor is the root process. The gathered data is effectively "slotted" into the correct part of the recvarray, and is intented for use in providing the CFD simulation boundary conditions with data obtained from the MD simulation.

CPL_getcouplerSubroutine

Wrapper to retrieve (read only) parameters from the coupler_module Note - this ensures all variable in the coupler are protected from corruption by either CFD or MD codes

CPL_get_rankcouplerSubroutine

Return rank of current processor in specified COMM

CPL_new_fileunitcoupler_moduleFunction
CPL_olap_extentscouplerSubroutine

Get maximum and minimum cells for current communicator within the overlapping region only

CPL_overlapcouplerFunction

Check if current processor is in the overlap region

CPL_packcouplerSubroutine
CPL_proc_extentscouplerSubroutine

Gets maximum and minimum cells for processor coordinates

CPL_proc_portioncouplerSubroutine

Get maximum and minimum cell indices, i.e. the 'portion', of the input cell extents 'limits' that is contributed by the current overlapping processor.

CPL_rank_mapcoupler_moduleSubroutine
CPL_realmcouplerFunction
CPL_recvcouplerInterface
CPL_scattercouplerSubroutine

Scatter cell-wise data from CFD processor to corresponding MD processors on the overlap communicator CPL_OLAP_COMM.

CPL_sendcouplerInterface
CPL_unpackcouplerSubroutine
CPL_write_headercoupler_moduleSubroutine

Writes header information to specified filename in the format Variable description ; variable name ; variable

error_abortcoupler_moduleInterface
globalisecouplerFunction

Get molecule's global position from position local to processor.

localisecouplerFunction

Get local position on processor from molecule's global position.

locatecoupler_moduleSubroutine
map_cfd2md_globalcouplerFunction

Map global CFD position in global MD coordinate frame

map_md2cfd_globalcouplerFunction

Map global MD position to global CFD coordinate frame

messenger_lasterrorcheckcoupler_moduleSubroutine
printfcoupler_moduleSubroutine
read_coupler_inputcoupler_moduleSubroutine
set_coupled_timingcoupler_moduleSubroutine
write_matrixcoupler_moduleSubroutine
write_matrix_intcoupler_moduleSubroutine