diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index 4ef214bf47..b0cf4a5fb8 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -36,6 +36,7 @@ #include "reaxc_lookup.h" #include "reaxc_tool_box.h" #include "error.h" +#include "fmt/format.h" // Functions defined in reaxc_init_md.cpp extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*); @@ -55,37 +56,38 @@ int Init_ListsOMP(reax_system *system, control_params *control, int mincap = system->mincap; double safezone = system->safezone; double saferzone = system->saferzone; + LAMMPS_NS::Error *error = system->error_ptr; - bond_top = (int*) calloc( system->total_cap, sizeof(int) ); - hb_top = (int*) calloc( system->local_cap, sizeof(int) ); - Estimate_Storages( system, control, lists, - &Htop, hb_top, bond_top, &num_3body ); + bond_top = (int*) calloc(system->total_cap, sizeof(int)); + hb_top = (int*) calloc(system->local_cap, sizeof(int)); + Estimate_Storages(system, control, lists, + &Htop, hb_top, bond_top, &num_3body); if (control->hbond_cut > 0) { /* init H indexes */ total_hbonds = 0; - for( i = 0; i < system->n; ++i ) { + for(i = 0; i < system->n; ++i) { system->my_atoms[i].num_hbonds = hb_top[i]; total_hbonds += hb_top[i]; } total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); - if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, - *lists+HBONDS ) ) { - system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" ); + if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND, + *lists+HBONDS)) { + error->one(FLERR, "Not enough space for hbonds list. Terminating!"); } } total_bonds = 0; - for( i = 0; i < system->N; ++i ) { + for(i = 0; i < system->N; ++i) { system->my_atoms[i].num_bonds = bond_top[i]; total_bonds += bond_top[i]; } - bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS )); + bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); - if( !Make_List( system->total_cap, bond_cap, TYP_BOND, - *lists+BONDS ) ) { - system->error_ptr->one( FLERR, "Not enough space for bonds list. Terminating!\n" ); + if(!Make_List(system->total_cap, bond_cap, TYP_BOND, + *lists+BONDS)) { + error->one(FLERR, "Not enough space for bonds list. Terminating!\n"); } int nthreads = control->nthreads; @@ -93,18 +95,18 @@ int Init_ListsOMP(reax_system *system, control_params *control, for (i = 0; i < bonds->num_intrs; ++i) bonds->select.bond_list[i].bo_data.CdboReduction = - (double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction"); + (double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction"); /* 3bodies list */ - cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES )); - if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY, - *lists+THREE_BODIES ) ){ + cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); + if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY, + *lists+THREE_BODIES)){ - system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" ); + error->one(FLERR, "Problem in initializing angles list. Terminating!"); } - free( hb_top ); - free( bond_top ); + free(hb_top); + free(bond_top); return SUCCESS; } @@ -112,60 +114,43 @@ int Init_ListsOMP(reax_system *system, control_params *control, /* ---------------------------------------------------------------------- */ // The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP(). -void InitializeOMP( reax_system *system, control_params *control, +void InitializeOMP(reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data, MPI_Comm comm ) + mpi_datatypes *mpi_data, MPI_Comm comm) { char msg[MAX_STR]; - char errmsg[512]; + LAMMPS_NS::Error *error = system->error_ptr; + if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE) + error->one(FLERR,"init_mpi_datatypes: could not create datatypes. " + "Mpi_data could not be initialized! Terminating."); - if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) { - system->error_ptr->one( FLERR, "init_mpi_datatypes: could not create datatypes. " - "Mpi_data couldn't be initialized! Terminating."); - } + if (Init_System(system,control,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. System could not be " + "initialized! Terminating.",msg)); - if (Init_System(system, control, msg) == FAILURE) { - snprintf( errmsg, 512, "Error on: %s. " - "System could not be initialized! Terminating.", msg ); - system->error_ptr->one(FLERR, errmsg); - } + if (Init_Simulation_Data(system,control,data,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be " + "initialized! Terminating.",msg)); - if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) { - snprintf( errmsg, 512, "Error on: %s. " - "Sim_data couldn't be initialized! Terminating.", msg ); - system->error_ptr->one(FLERR, errmsg); - } + if (Init_Workspace(system,control,workspace,msg) == FAILURE) + error->one(FLERR,"init_workspace: not enough memory. " + "Workspace could not be initialized. Terminating."); - if (Init_Workspace( system, control, workspace, msg ) == - FAILURE) { - system->error_ptr->one(FLERR, "init_workspace: not enough memory. " - "Workspace couldn't be initialized! Terminating."); - } + if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. System could not be " + "initialized. Terminating.",msg)); - if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) == - FAILURE) { - snprintf( errmsg, 512, "Error on: %s. " - "System could not be initialized! Terminating.", msg ); - system->error_ptr->one(FLERR, errmsg); - } + if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Could not open output files! " + "Terminating.",msg)); - if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { - snprintf( errmsg, 512, "Error on: %s" - "Could not open output files! Terminating.", msg ); - system->error_ptr->one(FLERR, errmsg); - } + if (control->tabulate) + if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Could not create lookup " + "table. Terminating.",msg)); - if (control->tabulate) { - if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) { - snprintf( errmsg, 512, "Error on: %s." - " Couldn't create lookup table! Terminating.", msg ); - system->error_ptr->one(FLERR, errmsg); - } - } - - - Init_Force_FunctionsOMP( control ); + Init_Force_FunctionsOMP(control); } diff --git a/src/USER-REAXC/reaxc_init_md.cpp b/src/USER-REAXC/reaxc_init_md.cpp index 73210ef029..66585dad4a 100644 --- a/src/USER-REAXC/reaxc_init_md.cpp +++ b/src/USER-REAXC/reaxc_init_md.cpp @@ -39,8 +39,9 @@ #include "reaxc_tool_box.h" #include "error.h" +#include "fmt/format.h" -int Init_System( reax_system *system, control_params *control, char * /*msg*/ ) +int Init_System(reax_system *system, control_params *control, char * /*msg*/) { int i; reax_atom *atom; @@ -51,32 +52,32 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ ) // determine the local and total capacity - system->local_cap = MAX( (int)(system->n * safezone), mincap); - system->total_cap = MAX( (int)(system->N * safezone), mincap); + system->local_cap = MAX((int)(system->n * safezone), mincap); + system->total_cap = MAX((int)(system->N * safezone), mincap); /* estimate numH and Hcap */ system->numH = 0; if (control->hbond_cut > 0) - for( i = 0; i < system->n; ++i ) { + for(i = 0; i < system->n; ++i) { atom = &(system->my_atoms[i]); if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0) atom->Hindex = system->numH++; else atom->Hindex = -1; } - system->Hcap = (int)(MAX( system->numH * saferzone, mincap )); + system->Hcap = (int)(MAX(system->numH * saferzone, mincap)); return SUCCESS; } -int Init_Simulation_Data( reax_system *system, control_params *control, - simulation_data *data, char * /*msg*/ ) +int Init_Simulation_Data(reax_system *system, control_params *control, + simulation_data *data, char * /*msg*/) { - Reset_Simulation_Data( data, control->virial ); + Reset_Simulation_Data(data, control->virial); /* initialize the timer(s) */ if (system->my_rank == MASTER_NODE) { - data->timing.start = Get_Time( ); + data->timing.start = Get_Time(); } data->step = data->prev_steps = 0; @@ -84,81 +85,82 @@ int Init_Simulation_Data( reax_system *system, control_params *control, return SUCCESS; } -void Init_Taper( control_params *control, storage *workspace ) +void Init_Taper(control_params *control, storage *workspace) { double d1, d7; double swa, swa2, swa3; double swb, swb2, swb3; + LAMMPS_NS::Error *error = control->error_ptr; swa = control->nonb_low; swb = control->nonb_cut; - if (fabs( swa ) > 0.01 && control->me == 0) - control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" ); + if (fabs(swa) > 0.01 && control->me == 0) + error->warning(FLERR, "Non-zero lower Taper-radius cutoff"); if (swb < 0) { - control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff"); + error->all(FLERR,"Negative upper Taper-radius cutoff"); } - else if( swb < 5 && control->me == 0) { + else if(swb < 5 && control->me == 0) { char errmsg[256]; - snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb ); - control->error_ptr->warning( FLERR, errmsg ); + snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb); + error->warning(FLERR, errmsg); } d1 = swb - swa; - d7 = pow( d1, 7.0 ); - swa2 = SQR( swa ); - swa3 = CUBE( swa ); - swb2 = SQR( swb ); - swb3 = CUBE( swb ); + d7 = pow(d1, 7.0); + swa2 = SQR(swa); + swa3 = CUBE(swa); + swb2 = SQR(swb); + swb3 = CUBE(swb); workspace->Tap[7] = 20.0 / d7; workspace->Tap[6] = -70.0 * (swa + swb) / d7; workspace->Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7; - workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7; - workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7; + workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7; + workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7; workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7; workspace->Tap[1] = 140.0 * swa3 * swb3 / d7; workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 - - 7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7; + 7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7; } -int Init_Workspace( reax_system *system, control_params *control, - storage *workspace, char *msg ) +int Init_Workspace(reax_system *system, control_params *control, + storage *workspace, char *msg) { int ret; - ret = Allocate_Workspace( system, control, workspace, - system->local_cap, system->total_cap, msg ); + ret = Allocate_Workspace(system, control, workspace, + system->local_cap, system->total_cap, msg); if (ret != SUCCESS) return ret; - memset( &(workspace->realloc), 0, sizeof(reallocate_data) ); - Reset_Workspace( system, workspace ); + memset(&(workspace->realloc), 0, sizeof(reallocate_data)); + Reset_Workspace(system, workspace); /* Initialize the Taper function */ - Init_Taper( control, workspace); + Init_Taper(control, workspace); return SUCCESS; } /************** setup communication data structures **************/ -int Init_MPI_Datatypes( reax_system *system, storage * /*workspace*/, - mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/ ) +int Init_MPI_Datatypes(reax_system *system, storage * /*workspace*/, + mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/) { /* setup the world */ mpi_data->world = comm; - MPI_Comm_size( comm, &(system->wsize) ); + MPI_Comm_size(comm, &(system->wsize)); return SUCCESS; } -int Init_Lists( reax_system *system, control_params *control, +int Init_Lists(reax_system *system, control_params *control, simulation_data * /*data*/, storage * /*workspace*/, reax_list **lists, - mpi_datatypes * /*mpi_data*/, char * /*msg*/ ) + mpi_datatypes * /*mpi_data*/, char * /*msg*/) { int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; int *hb_top, *bond_top; @@ -166,94 +168,93 @@ int Init_Lists( reax_system *system, control_params *control, int mincap = system->mincap; double safezone = system->safezone; double saferzone = system->saferzone; + LAMMPS_NS::Error *error = system->error_ptr; - bond_top = (int*) calloc( system->total_cap, sizeof(int) ); - hb_top = (int*) calloc( system->local_cap, sizeof(int) ); - Estimate_Storages( system, control, lists, + bond_top = (int*) calloc(system->total_cap, sizeof(int)); + hb_top = (int*) calloc(system->local_cap, sizeof(int)); + Estimate_Storages(system, control, lists, &Htop, hb_top, bond_top, &num_3body); if (control->hbond_cut > 0) { /* init H indexes */ total_hbonds = 0; - for( i = 0; i < system->n; ++i ) { + for(i = 0; i < system->n; ++i) { system->my_atoms[i].num_hbonds = hb_top[i]; total_hbonds += hb_top[i]; } total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds)); - if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND, - *lists+HBONDS ) ) { - control->error_ptr->one(FLERR, "Not enough space for hbonds list."); - } + if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND, + *lists+HBONDS)) + error->one(FLERR, "Not enough space for hbonds list."); + (*lists+HBONDS)->error_ptr = system->error_ptr; } total_bonds = 0; - for( i = 0; i < system->N; ++i ) { + for(i = 0; i < system->N; ++i) { system->my_atoms[i].num_bonds = bond_top[i]; total_bonds += bond_top[i]; } - bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS )); + bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS)); + + if(!Make_List(system->total_cap, bond_cap, TYP_BOND, + *lists+BONDS)) + error->one(FLERR, "Not enough space for bonds list."); - if( !Make_List( system->total_cap, bond_cap, TYP_BOND, - *lists+BONDS ) ) { - control->error_ptr->one(FLERR, "Not enough space for bonds list."); - } (*lists+BONDS)->error_ptr = system->error_ptr; /* 3bodies list */ - cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES )); - if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY, - *lists+THREE_BODIES ) ){ - control->error_ptr->one(FLERR,"Problem in initializing angles list."); - } + cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES)); + if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY, + *lists+THREE_BODIES)) + error->one(FLERR,"Problem in initializing angles list."); + (*lists+THREE_BODIES)->error_ptr = system->error_ptr; - free( hb_top ); - free( bond_top ); + free(hb_top); + free(bond_top); return SUCCESS; } -void Initialize( reax_system *system, control_params *control, +void Initialize(reax_system *system, control_params *control, simulation_data *data, storage *workspace, reax_list **lists, output_controls *out_control, - mpi_datatypes *mpi_data, MPI_Comm comm ) + mpi_datatypes *mpi_data, MPI_Comm comm) { char msg[MAX_STR]; + LAMMPS_NS::Error *error = system->error_ptr; - if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) { - control->error_ptr->one(FLERR,"Could not create datatypes"); - } + if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE) + error->one(FLERR,"init_mpi_datatypes: could not create datatypes. " + "Mpi_data could not be initialized! Terminating."); - if (Init_System(system, control, msg) == FAILURE) { - control->error_ptr->one(FLERR,"System could not be initialized"); - } + if (Init_System(system,control,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. System could not be " + "initialized! Terminating.",msg)); - if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) { - control->error_ptr->one(FLERR,"Sim_data could not be initialized"); - } + if (Init_Simulation_Data( system,control,data,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be " + "initialized! Terminating.",msg)); - if (Init_Workspace( system, control, workspace, msg ) == - FAILURE) { - control->error_ptr->one(FLERR,"Workspace could not be initialized"); - } + if (Init_Workspace( system,control,workspace,msg) == FAILURE) + error->one(FLERR,"init_workspace: not enough memory. " + "Workspace could not be initialized. Terminating."); - if (Init_Lists( system, control, data, workspace, lists, mpi_data, msg ) == - FAILURE) { - control->error_ptr->one(FLERR,"Lists could not be initialized"); - } + if (Init_Lists(system, control, data, workspace, lists, mpi_data, msg) ==FAILURE) + error->one(FLERR,fmt::format("Error on: {}. System could not be " + "initialized. Terminating.",msg)); - if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) { - control->error_ptr->one(FLERR,"Could not open output files"); - } + if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Could not open output files! " + "Terminating.",msg)); - if (control->tabulate) { - if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) { - control->error_ptr->one(FLERR,"Lookup table could not be created"); - } - } + if (control->tabulate) + if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE) + error->one(FLERR,fmt::format("Error on: {}. Could not create lookup " + "table. Terminating.",msg)); - Init_Force_Functions( control ); + Init_Force_Functions(control); }