Unverified Commit cc0cf3b9 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

consolidate USER-REAXC init error message handling. avoid snprintf and buffer

parent 29c50671

src/USER-OMP/reaxc_init_md_omp.cpp

+48 −63
Original line number Diff line number Diff line
@@ -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*);
@@ -55,6 +56,7 @@ 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));
@@ -72,7 +74,7 @@ int Init_ListsOMP(reax_system *system, control_params *control, 


    if(!Make_List(system->Hcap, total_hbonds, TYP_HBOND,

                    *lists+HBONDS)) {

      system->error_ptr->one( FLERR, "Not enough space for hbonds list. Terminating!" );

      error->one(FLERR, "Not enough space for hbonds list. Terminating!");

    }

  }
@@ -85,7 +87,7 @@ int Init_ListsOMP(reax_system *system, control_params *control, 


  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" );

    error->one(FLERR, "Not enough space for bonds list. Terminating!\n");

  }



  int nthreads = control->nthreads;
@@ -93,14 +95,14 @@ 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)){



    system->error_ptr->one( FLERR, "Problem in initializing angles list. Terminating!" );

    error->one(FLERR, "Problem in initializing angles list. Terminating!");

  }



  free(hb_top);
@@ -118,53 +120,36 @@ void InitializeOMP( reax_system *system, control_params *control, 
                 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) {

    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) {

    snprintf( errmsg, 512, "Error on: %s. "

    "Sim_data couldn't be initialized! Terminating.", msg );

    system->error_ptr->one(FLERR, errmsg);

  }

  if (Init_System(system,control,msg) == FAILURE)

    error->one(FLERR,fmt::format("Error on: {}. System could not be "

                                  "initialized! Terminating.",msg));



  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_Simulation_Data(system,control,data,msg) == FAILURE)

    error->one(FLERR,fmt::format("Error on: {}. Sim_data 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_Workspace(system,control,workspace,msg) == FAILURE)

    error->one(FLERR,"init_workspace: not enough memory. "

               "Workspace could not be initialized. Terminating.");



  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 (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 (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);

    }

  }

  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)

      error->one(FLERR,fmt::format("Error on: {}. Could not create lookup "

                                    "table. Terminating.",msg));



  Init_Force_FunctionsOMP(control);

}

src/USER-REAXC/reaxc_init_md.cpp

+86 −85
Original line number Diff line number Diff line
@@ -39,6 +39,7 @@ 
#include "reaxc_tool_box.h"



#include "error.h"

#include "fmt/format.h"



int Init_System(reax_system *system, control_params *control, char * /*msg*/)

{
@@ -89,20 +90,21 @@ 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" );

    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) {

    char errmsg[256];

    snprintf(errmsg, 256, "Very low Taper-radius cutoff: %f", swb);

    control->error_ptr->warning( FLERR, errmsg );

    error->warning(FLERR, errmsg);

  }



  d1 = swb - swa;
@@ -166,6 +168,7 @@ 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));
@@ -182,9 +185,9 @@ int Init_Lists( reax_system *system, control_params *control, 
    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.");

    }

                    *lists+HBONDS))

      error->one(FLERR, "Not enough space for hbonds list.");



    (*lists+HBONDS)->error_ptr = system->error_ptr;

  }
@@ -196,17 +199,17 @@ int Init_Lists( reax_system *system, control_params *control, 
  bond_cap = (int)(MAX(total_bonds*safezone, mincap*MIN_BONDS));



  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->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.");

  }

                  *lists+THREE_BODIES))

    error->one(FLERR,"Problem in initializing angles list.");



  (*lists+THREE_BODIES)->error_ptr = system->error_ptr;



  free(hb_top);
@@ -221,38 +224,36 @@ void Initialize( reax_system *system, control_params *control, 
                 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);

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