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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11851 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2014-04-30 16:33:01 +00:00
parent d861edf8ce
commit 7b0cb07757
4 changed files with 21 additions and 14 deletions
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2
src/USER-REAXC/reaxc_basic_comm.cpp
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@ -276,7 +276,7 @@ void Coll_ids_at_Master( reax_system *system, storage *workspace,
mpi_datatypes *mpi_data )
{
int i;
rctagint *id_list;
rc_tagint *id_list;
MPI_Gather( &system->n, 1, MPI_INT, workspace->rcounts, 1, MPI_INT,
MASTER_NODE, mpi_data->world );

8
src/USER-REAXC/reaxc_io_tools.cpp
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@ -792,7 +792,7 @@ void Print_Far_Neighbors( reax_system *system, reax_list **lists,
{
char fname[100];
int i, j, nbr, natoms;
rctagint id_i, id_j;
rc_tagint id_i, id_j;
FILE *fout;
reax_list *far_nbrs;
@ -994,7 +994,7 @@ int fn_qsort_intcmp( const void *a, const void *b )
void Print_Bond_List2( reax_system *system, reax_list *bonds, char *fname )
{
int i,j, nbr, pj;
rctagint id_i, id_j;
rc_tagint id_i, id_j;
FILE *f = fopen( fname, "w" );
int temp[500];
int num=0;
@ -1360,7 +1360,7 @@ void Print_Far_Neighbors_List( reax_system *system, reax_list **lists,
output_controls *out_control )
{
int i, j, nbr, natoms;
rctagint id_i, id_j;
rc_tagint id_i, id_j;
int num=0;
int temp[500];
reax_list *far_nbrs;
@ -1394,7 +1394,7 @@ void Print_Bond_List( reax_system *system, control_params *control,
output_controls *out_control)
{
int i,j, nbr, pj;
rctagint id_i, id_j;
rc_tagint id_i, id_j;
reax_list *bonds = (*lists) + BONDS;
int temp[500];

4
src/USER-REAXC/reaxc_nonbonded.cpp
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@ -44,7 +44,7 @@ void vdW_Coulomb_Energy( reax_system *system, control_params *control,
{
int i, j, pj, natoms;
int start_i, end_i, flag;
rctagint orig_i, orig_j;
rc_tagint orig_i, orig_j;
real p_vdW1, p_vdW1i;
real powr_vdW1, powgi_vdW1;
real tmp, r_ij, fn13, exp1, exp2;
@ -266,7 +266,7 @@ void Tabulated_vdW_Coulomb_Energy( reax_system *system,control_params *control,
int i, j, pj, r, natoms;
int type_i, type_j, tmin, tmax;
int start_i, end_i, flag;
rctagint orig_i, orig_j;
rc_tagint orig_i, orig_j;
real r_ij, base, dif;
real e_vdW, e_ele;
real CEvd, CEclmb, SMALL = 0.0001;

21
src/USER-REAXC/reaxc_types.h
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@ -67,16 +67,23 @@ typedef real rtensor[3][3];
typedef real rvec2[2];
typedef real rvec4[4];
// NOTE: this is needed for REAX/C to repsect LAMMPS
// choice of 32-bit vs 64-bit atom IDs
// cannot just typedef to tagint,
// or get conflicts when compiling force.cpp
// better way to do this would be in include lmptype.h,
// but that requires USER-REAXC to live in LAMMPS_NS
#ifdef LAMMPS_SMALLSMALL
typedef int rctagint;
typedef int rc_tagint;
#endif
#ifdef LAMMPS_SMALLBIG
typedef int rctagint;
typedef int rc_tagint;
#endif
#ifdef LAMMPS_BIGBIG
typedef int64_t rctagint;
typedef int64_t rc_tagint;
#endif
typedef struct {
@ -86,14 +93,14 @@ typedef struct {
} restart_header;
typedef struct {
rctagint orig_id, type;
rc_tagint orig_id, type;
char name[8];
rvec x, v;
} restart_atom;
typedef struct
{
rctagint orig_id;
rc_tagint orig_id;
int imprt_id;
int type;
int num_bonds;
@ -109,7 +116,7 @@ typedef struct
typedef struct
{
rctagint orig_id;
rc_tagint orig_id;
int imprt_id;
int type;
int num_bonds;
@ -359,7 +366,7 @@ typedef struct
struct _reax_atom
{
rctagint orig_id;
rc_tagint orig_id;
int imprt_id;
int type;
char name[8];