mirror of https://github.com/lammps/lammps.git
consolidate USER-REAXC init error message handling. avoid snprintf and buffer
This commit is contained in:
Axel Kohlmeyer
parent
29c50671da
commit
cc0cf3b94f
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@ -36,6 +36,7 @@
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#include "reaxc_lookup.h"
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#include "reaxc_tool_box.h"
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#include "error.h"
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#include "fmt/format.h"
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// Functions defined in reaxc_init_md.cpp
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extern int Init_MPI_Datatypes(reax_system*, storage*, mpi_datatypes*, MPI_Comm, char*);
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@ -55,37 +56,38 @@ int Init_ListsOMP(reax_system *system, control_params *control,
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int mincap = system->mincap;
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double safezone = system->safezone;
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double saferzone = system->saferzone;
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LAMMPS_NS::Error *error = system->error_ptr;
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bond_top = (int*) calloc( system->total_cap, sizeof(int) );
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hb_top = (int*) calloc( system->local_cap, sizeof(int) );
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Estimate_Storages( system, control, lists,
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&Htop, hb_top, bond_top, &num_3body );
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bond_top = (int*) calloc(system->total_cap, sizeof(int));
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hb_top = (int*) calloc(system->local_cap, sizeof(int));
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Estimate_Storages(system, control, lists,
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&Htop, hb_top, bond_top, &num_3body);
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if (control->hbond_cut > 0) {
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/* init H indexes */
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total_hbonds = 0;
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for( i = 0; i < system->n; ++i ) {
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for(i = 0; i < system->n; ++i) {
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system->my_atoms[i].num_hbonds = hb_top[i];
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total_hbonds += hb_top[i];
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}
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total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
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if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
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*lists+HBONDS ) ) {
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system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" );
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if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
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*lists+HBONDS)) {
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error->one(FLERR, "Not enough space for hbonds list. Terminating!");
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}
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}
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total_bonds = 0;
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for( i = 0; i < system->N; ++i ) {
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for(i = 0; i < system->N; ++i) {
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system->my_atoms[i].num_bonds = bond_top[i];
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total_bonds += bond_top[i];
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}
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bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
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bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
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if( !Make_List( system->total_cap, bond_cap, TYP_BOND,
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*lists+BONDS ) ) {
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system->error_ptr->one( FLERR, "Not enough space for bonds list. Terminating!\n" );
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if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
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*lists+BONDS)) {
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error->one(FLERR, "Not enough space for bonds list. Terminating!\n");
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}
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int nthreads = control->nthreads;
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@ -93,18 +95,18 @@ int Init_ListsOMP(reax_system *system, control_params *control,
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for (i = 0; i < bonds->num_intrs; ++i)
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bonds->select.bond_list[i].bo_data.CdboReduction =
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(double*) smalloc(system->error_ptr, sizeof(double)*nthreads, "CdboReduction");
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(double*) smalloc(error, sizeof(double)*nthreads, "CdboReduction");
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/* 3bodies list */
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cap_3body = (int)(MAX( num_3body*safezone, MIN_3BODIES ));
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if( !Make_List( bond_cap, cap_3body, TYP_THREE_BODY,
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*lists+THREE_BODIES ) ){
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cap_3body = (int)(MAX(num_3body*safezone, MIN_3BODIES));
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if(!Make_List(bond_cap, cap_3body, TYP_THREE_BODY,
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*lists+THREE_BODIES)){
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system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" );
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error->one(FLERR, "Problem in initializing angles list. Terminating!");
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}
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free( hb_top );
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free( bond_top );
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free(hb_top);
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free(bond_top);
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return SUCCESS;
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}
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@ -112,60 +114,43 @@ int Init_ListsOMP(reax_system *system, control_params *control,
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/* ---------------------------------------------------------------------- */
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// The only difference with the MPI-only function is calls to Init_ListsOMP and Init_Force_FunctionsOMP().
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void InitializeOMP( reax_system *system, control_params *control,
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void InitializeOMP(reax_system *system, control_params *control,
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simulation_data *data, storage *workspace,
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reax_list **lists, output_controls *out_control,
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mpi_datatypes *mpi_data, MPI_Comm comm )
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mpi_datatypes *mpi_data, MPI_Comm comm)
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{
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char msg[MAX_STR];
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char errmsg[512];
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LAMMPS_NS::Error *error = system->error_ptr;
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if (Init_MPI_Datatypes(system,workspace,mpi_data,comm,msg) == FAILURE)
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error->one(FLERR,"init_mpi_datatypes: could not create datatypes. "
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"Mpi_data could not be initialized! Terminating.");
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if (Init_MPI_Datatypes(system, workspace, mpi_data, comm, msg) == FAILURE) {
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system->error_ptr->one( FLERR, "init_mpi_datatypes: could not create datatypes. "
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"Mpi_data couldn't be initialized! Terminating.");
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}
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if (Init_System(system,control,msg) == FAILURE)
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error->one(FLERR,fmt::format("Error on: {}. System could not be "
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"initialized! Terminating.",msg));
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if (Init_System(system, control, msg) == FAILURE) {
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snprintf( errmsg, 512, "Error on: %s. "
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"System could not be initialized! Terminating.", msg );
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system->error_ptr->one(FLERR, errmsg);
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}
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if (Init_Simulation_Data(system,control,data,msg) == FAILURE)
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error->one(FLERR,fmt::format("Error on: {}. Sim_data could not be "
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"initialized! Terminating.",msg));
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if (Init_Simulation_Data( system, control, data, msg ) == FAILURE) {
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snprintf( errmsg, 512, "Error on: %s. "
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"Sim_data couldn't be initialized! Terminating.", msg );
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system->error_ptr->one(FLERR, errmsg);
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}
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if (Init_Workspace(system,control,workspace,msg) == FAILURE)
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error->one(FLERR,"init_workspace: not enough memory. "
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"Workspace could not be initialized. Terminating.");
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if (Init_Workspace( system, control, workspace, msg ) ==
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FAILURE) {
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system->error_ptr->one(FLERR, "init_workspace: not enough memory. "
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"Workspace couldn't be initialized! Terminating.");
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}
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if (Init_ListsOMP(system,control,data,workspace,lists,mpi_data,msg) == FAILURE)
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error->one(FLERR,fmt::format("Error on: {}. System could not be "
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"initialized. Terminating.",msg));
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if (Init_ListsOMP( system, control, data, workspace, lists, mpi_data, msg ) ==
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FAILURE) {
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snprintf( errmsg, 512, "Error on: %s. "
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"System could not be initialized! Terminating.", msg );
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system->error_ptr->one(FLERR, errmsg);
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}
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if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE)
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error->one(FLERR,fmt::format("Error on: {}. Could not open output files! "
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"Terminating.",msg));
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if (Init_Output_Files(system,control,out_control,mpi_data,msg)== FAILURE) {
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snprintf( errmsg, 512, "Error on: %s"
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"Could not open output files! Terminating.", msg );
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system->error_ptr->one(FLERR, errmsg);
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}
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if (control->tabulate)
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if (Init_Lookup_Tables(system,control,workspace,mpi_data,msg) == FAILURE)
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error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "
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"table. Terminating.",msg));
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if (control->tabulate) {
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if (Init_Lookup_Tables( system, control, workspace, mpi_data, msg ) == FAILURE) {
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snprintf( errmsg, 512, "Error on: %s."
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" Couldn't create lookup table! Terminating.", msg );
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system->error_ptr->one(FLERR, errmsg);
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}
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}
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Init_Force_FunctionsOMP( control );
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Init_Force_FunctionsOMP(control);
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}
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@ -39,8 +39,9 @@
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#include "reaxc_tool_box.h"
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#include "error.h"
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#include "fmt/format.h"
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int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
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int Init_System(reax_system *system, control_params *control, char * /*msg*/)
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{
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int i;
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reax_atom *atom;
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@ -51,32 +52,32 @@ int Init_System( reax_system *system, control_params *control, char * /*msg*/ )
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// determine the local and total capacity
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system->local_cap = MAX( (int)(system->n * safezone), mincap);
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system->total_cap = MAX( (int)(system->N * safezone), mincap);
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system->local_cap = MAX((int)(system->n * safezone), mincap);
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system->total_cap = MAX((int)(system->N * safezone), mincap);
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/* estimate numH and Hcap */
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system->numH = 0;
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if (control->hbond_cut > 0)
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for( i = 0; i < system->n; ++i ) {
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for(i = 0; i < system->n; ++i) {
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atom = &(system->my_atoms[i]);
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if (system->reax_param.sbp[ atom->type ].p_hbond == 1 && atom->type >= 0)
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atom->Hindex = system->numH++;
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else atom->Hindex = -1;
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}
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system->Hcap = (int)(MAX( system->numH * saferzone, mincap ));
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system->Hcap = (int)(MAX(system->numH * saferzone, mincap));
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return SUCCESS;
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}
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int Init_Simulation_Data( reax_system *system, control_params *control,
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simulation_data *data, char * /*msg*/ )
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int Init_Simulation_Data(reax_system *system, control_params *control,
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simulation_data *data, char * /*msg*/)
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{
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Reset_Simulation_Data( data, control->virial );
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Reset_Simulation_Data(data, control->virial);
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/* initialize the timer(s) */
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if (system->my_rank == MASTER_NODE) {
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data->timing.start = Get_Time( );
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data->timing.start = Get_Time();
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}
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data->step = data->prev_steps = 0;
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@ -84,81 +85,82 @@ int Init_Simulation_Data( reax_system *system, control_params *control,
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return SUCCESS;
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}
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void Init_Taper( control_params *control, storage *workspace )
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void Init_Taper(control_params *control, storage *workspace)
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{
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double d1, d7;
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double swa, swa2, swa3;
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double swb, swb2, swb3;
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LAMMPS_NS::Error *error = control->error_ptr;
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swa = control->nonb_low;
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swb = control->nonb_cut;
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if (fabs( swa ) > 0.01 && control->me == 0)
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control->error_ptr->warning( FLERR, "Non-zero lower Taper-radius cutoff" );
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if (fabs(swa) > 0.01 && control->me == 0)
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error->warning(FLERR, "Non-zero lower Taper-radius cutoff");
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if (swb < 0) {
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control->error_ptr->all(FLERR,"Negative upper Taper-radius cutoff");
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error->all(FLERR,"Negative upper Taper-radius cutoff");
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}
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else if( swb < 5 && control->me == 0) {
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else if(swb < 5 && control->me == 0) {
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char errmsg[256];
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snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb );
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control->error_ptr->warning( FLERR, errmsg );
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snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb);
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error->warning(FLERR, errmsg);
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}
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d1 = swb - swa;
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d7 = pow( d1, 7.0 );
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swa2 = SQR( swa );
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swa3 = CUBE( swa );
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swb2 = SQR( swb );
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swb3 = CUBE( swb );
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d7 = pow(d1, 7.0);
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swa2 = SQR(swa);
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swa3 = CUBE(swa);
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swb2 = SQR(swb);
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swb3 = CUBE(swb);
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workspace->Tap[7] = 20.0 / d7;
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workspace->Tap[6] = -70.0 * (swa + swb) / d7;
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workspace->Tap[5] = 84.0 * (swa2 + 3.0*swa*swb + swb2) / d7;
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workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3 ) / d7;
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workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
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workspace->Tap[4] = -35.0 * (swa3 + 9.0*swa2*swb + 9.0*swa*swb2 + swb3) / d7;
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workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
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workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
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workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
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workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
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7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
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7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
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}
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int Init_Workspace( reax_system *system, control_params *control,
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storage *workspace, char *msg )
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int Init_Workspace(reax_system *system, control_params *control,
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storage *workspace, char *msg)
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{
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int ret;
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ret = Allocate_Workspace( system, control, workspace,
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system->local_cap, system->total_cap, msg );
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ret = Allocate_Workspace(system, control, workspace,
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system->local_cap, system->total_cap, msg);
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if (ret != SUCCESS)
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return ret;
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memset( &(workspace->realloc), 0, sizeof(reallocate_data) );
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Reset_Workspace( system, workspace );
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memset(&(workspace->realloc), 0, sizeof(reallocate_data));
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Reset_Workspace(system, workspace);
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/* Initialize the Taper function */
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Init_Taper( control, workspace);
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Init_Taper(control, workspace);
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return SUCCESS;
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}
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/************** setup communication data structures **************/
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int Init_MPI_Datatypes( reax_system *system, storage * /*workspace*/,
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mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/ )
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int Init_MPI_Datatypes(reax_system *system, storage * /*workspace*/,
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mpi_datatypes *mpi_data, MPI_Comm comm, char * /*msg*/)
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{
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/* setup the world */
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mpi_data->world = comm;
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MPI_Comm_size( comm, &(system->wsize) );
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MPI_Comm_size(comm, &(system->wsize));
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return SUCCESS;
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}
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int Init_Lists( reax_system *system, control_params *control,
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int Init_Lists(reax_system *system, control_params *control,
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simulation_data * /*data*/, storage * /*workspace*/, reax_list **lists,
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mpi_datatypes * /*mpi_data*/, char * /*msg*/ )
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mpi_datatypes * /*mpi_data*/, char * /*msg*/)
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{
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int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop;
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int *hb_top, *bond_top;
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@ -166,94 +168,93 @@ int Init_Lists( reax_system *system, control_params *control,
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int mincap = system->mincap;
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double safezone = system->safezone;
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double saferzone = system->saferzone;
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LAMMPS_NS::Error *error = system->error_ptr;
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bond_top = (int*) calloc( system->total_cap, sizeof(int) );
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hb_top = (int*) calloc( system->local_cap, sizeof(int) );
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Estimate_Storages( system, control, lists,
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bond_top = (int*) calloc(system->total_cap, sizeof(int));
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hb_top = (int*) calloc(system->local_cap, sizeof(int));
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Estimate_Storages(system, control, lists,
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&Htop, hb_top, bond_top, &num_3body);
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if (control->hbond_cut > 0) {
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/* init H indexes */
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total_hbonds = 0;
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for( i = 0; i < system->n; ++i ) {
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for(i = 0; i < system->n; ++i) {
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system->my_atoms[i].num_hbonds = hb_top[i];
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total_hbonds += hb_top[i];
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}
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total_hbonds = (int)(MAX(total_hbonds*saferzone,mincap*system->minhbonds));
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if( !Make_List( system->Hcap, total_hbonds, TYP_HBOND,
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*lists+HBONDS ) ) {
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control->error_ptr->one(FLERR, "Not enough space for hbonds list.");
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}
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if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,
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*lists+HBONDS))
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error->one(FLERR, "Not enough space for hbonds list.");
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(*lists+HBONDS)->error_ptr = system->error_ptr;
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}
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total_bonds = 0;
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for( i = 0; i < system->N; ++i ) {
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for(i = 0; i < system->N; ++i) {
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system->my_atoms[i].num_bonds = bond_top[i];
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total_bonds += bond_top[i];
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}
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bond_cap = (int)(MAX( total_bonds*safezone, mincap*MIN_BONDS ));
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bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));
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if(!Make_List(system->total_cap, bond_cap, TYP_BOND,
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*lists+BONDS))
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||||
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);
|
||||
}
|
||||
|
|
|
|||
Loading…
Reference in New Issue