ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

All errors and warning are now printed through LAMMPS

Browse Source
This commit is contained in:
mkanski
2019-03-12 20:19:56 +01:00
parent 146e2f283a
commit 3a4bb6f980
33 changed files with 506 additions and 502 deletions
Download Patch File Download Diff File Expand all files Collapse all files

28
src/USER-REAXC/pair_reaxc.cpp
View File

@ -137,15 +137,15 @@ PairReaxC::~PairReaxC()
// deallocate reax data-structures
if (control->tabulate ) Deallocate_Lookup_Tables( system);
if (control->tabulate ) Deallocate_Lookup_Tables( lmp, system);
if (control->hbond_cut > 0 ) Delete_List( lists+HBONDS, world);
Delete_List( lists+BONDS, world );
Delete_List( lists+THREE_BODIES, world );
Delete_List( lists+FAR_NBRS, world );
if (control->hbond_cut > 0 ) Delete_List( lmp, lists+HBONDS, world);
Delete_List( lmp, lists+BONDS, world );
Delete_List( lmp, lists+THREE_BODIES, world );
Delete_List( lmp, lists+FAR_NBRS, world );
DeAllocate_Workspace( control, workspace );
DeAllocate_System( system );
DeAllocate_Workspace( lmp, control, workspace );
DeAllocate_System( lmp, system );
}
memory->destroy( system );
@ -223,7 +223,7 @@ void PairReaxC::settings(int narg, char **arg)
out_control->atom_info = 0;
out_control->bond_info = 0;
out_control->angle_info = 0;
} else Read_Control_File(arg[0], control, out_control);
} else Read_Control_File(lmp, arg[0], control, out_control);
// default values
@ -298,7 +298,7 @@ void PairReaxC::coeff( int nargs, char **args )
FILE *fp;
fp = force->open_potential(file);
if (fp != NULL)
Read_Force_Field(fp, &(system->reax_param), control);
Read_Force_Field(lmp, fp, &(system->reax_param), control);
else {
char str[128];
snprintf(str,128,"Cannot open ReaxFF potential file %s",file);
@ -394,7 +394,7 @@ void PairReaxC::init_style( )
"increased neighbor list skin.");
for( int i = 0; i < LIST_N; ++i )
if (lists[i].allacated != 1)
if (lists[i].allocated != 1)
lists[i].allocated = 0;
if (fix_reax == NULL) {
@ -437,13 +437,13 @@ void PairReaxC::setup( )
// initialize my data structures
PreAllocate_Space( system, control, workspace, world );
PreAllocate_Space( lmp, system, control, workspace, world );
write_reax_atoms();
int num_nbrs = estimate_reax_lists();
if(!Make_List(system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
if(!Make_List(lmp, system->total_cap, num_nbrs, TYP_FAR_NEIGHBOR,
lists+FAR_NBRS, world))
error->all(FLERR,"Pair reax/c problem in far neighbor list");
error->one(FLERR,"Pair reax/c problem in far neighbor list");
write_reax_lists();
Initialize( lmp, system, control, data, workspace, &lists, out_control,
@ -582,7 +582,7 @@ void PairReaxC::compute(int eflag, int vflag)
data->step = update->ntimestep;
Output_Results( system, control, data, &lists, out_control, mpi_data );
Output_Results( lmp, system, control, data, &lists, out_control, mpi_data );
// populate tmpid and tmpbo arrays for fix reax/c/species
int i, j;