Procedure | Location | Procedure Type | Description |
---|---|---|---|
coupler_cfd_init | coupler_module | Subroutine | 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_period | coupler | Function | |
coupler_md_get_dt_cfd | coupler | Function | |
coupler_md_get_md_steps_per_cfd_dt | coupler | Function | |
coupler_md_get_nsteps | coupler | Function | |
coupler_md_get_save_period | coupler | Function | |
coupler_md_init | coupler_module | Subroutine | 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_coords | coupler | Subroutine | Determines process coords in appropriate realm's cartesian topology given a rank in any communicator |
CPL_cfd_adjust_domain | coupler_module | Subroutine | |
CPL_create_comm | coupler_module | Subroutine | |
CPL_create_map | coupler_module | Subroutine | map%rank_list(1) = coord2rank_cfd(pcoords(1),pcoords(2),pcoords(3)) |
CPL_gather | coupler | Subroutine | 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_get | coupler | Subroutine | 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_rank | coupler | Subroutine | Return rank of current processor in specified COMM |
CPL_new_fileunit | coupler_module | Function | |
CPL_olap_extents | coupler | Subroutine | Get maximum and minimum cells for current communicator within the overlapping region only |
CPL_overlap | coupler | Function | Check if current processor is in the overlap region |
CPL_pack | coupler | Subroutine | |
CPL_proc_extents | coupler | Subroutine | Gets maximum and minimum cells for processor coordinates |
CPL_proc_portion | coupler | Subroutine | 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_map | coupler_module | Subroutine | |
CPL_realm | coupler | Function | |
CPL_recv | coupler | Interface | |
CPL_scatter | coupler | Subroutine | Scatter cell-wise data from CFD processor to corresponding MD processors on the overlap communicator CPL_OLAP_COMM. |
CPL_send | coupler | Interface | |
CPL_unpack | coupler | Subroutine | |
CPL_write_header | coupler_module | Subroutine | |
error_abort | coupler_module | Interface | |
globalise | coupler | Function | Get molecule's global position from position local to processor. |
localise | coupler | Function | Get local position on processor from molecule's global position. |
locate | coupler_module | Subroutine | |
map_cfd2md_global | coupler | Function | Map global CFD position in global MD coordinate frame |
map_md2cfd_global | coupler | Function | Map global MD position to global CFD coordinate frame |
messenger_lasterrorcheck | coupler_module | Subroutine | |
printf | coupler_module | Subroutine | |
read_coupler_input | coupler_module | Subroutine | |
set_coupled_timing | coupler_module | Subroutine | |
write_matrix | coupler_module | Subroutine | |
write_matrix_int | coupler_module | Subroutine |