git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7189 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-10-25 15:19:06 +00:00
parent f4aa73f5d5
commit fdba4b962b
6 changed files with 8 additions and 52 deletions

View File

@ -45,6 +45,7 @@ using namespace MathConst;
PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
ghostneigh = 1;
@ -4237,52 +4238,6 @@ void PairAIREBO::spline_init()
for (i = 2; i < 10; i++) Tf[2][2][i] = -0.0040480;
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairAIREBO::write_restart(FILE *fp)
{
write_restart_settings(fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairAIREBO::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
}
/* ----------------------------------------------------------------------
proc 0 writes to restart file
------------------------------------------------------------------------- */
void PairAIREBO::write_restart_settings(FILE *fp)
{
fwrite(&cutlj,sizeof(double),1,fp);
fwrite(&ljflag,sizeof(int),1,fp);
fwrite(&torflag,sizeof(int),1,fp);
}
/* ----------------------------------------------------------------------
proc 0 reads from restart file, bcasts
------------------------------------------------------------------------- */
void PairAIREBO::read_restart_settings(FILE *fp)
{
if (comm->me == 0) {
fread(&cutlj,sizeof(double),1,fp);
fread(&ljflag,sizeof(int),1,fp);
fread(&torflag,sizeof(int),1,fp);
}
MPI_Bcast(&cutlj,1,MPI_DOUBLE,0,world);
MPI_Bcast(&ljflag,1,MPI_INT,0,world);
MPI_Bcast(&torflag,1,MPI_INT,0,world);
}
/* ----------------------------------------------------------------------
memory usage of local atom-based arrays
------------------------------------------------------------------------- */

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@ -33,10 +33,6 @@ class PairAIREBO : public Pair {
void coeff(int, char **);
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double memory_usage();
protected:

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@ -166,7 +166,6 @@ Pair *Force::new_pair(const char *style, const char *suffix, int &sflag)
#undef PAIR_CLASS
else error->all(FLERR,"Invalid pair style");
return NULL;
}

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@ -50,6 +50,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
comm_forward = comm_reverse = 0;
single_enable = 1;
restartinfo = 1;
respa_enable = 0;
one_coeff = 0;
no_virial_fdotr_compute = 0;

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@ -39,6 +39,7 @@ class Pair : protected Pointers {
int comm_reverse; // size of reverse communication (0 if none)
int single_enable; // 1 if single() routine exists
int restartinfo; // 1 if pair style writes restart info
int respa_enable; // 1 if inner/middle/outer rRESPA routines
int one_coeff; // 1 if allows only one coeff * * call
int no_virial_fdotr_compute; // 1 if does not invoke virial_fdotr_compute()

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@ -737,7 +737,11 @@ void ReadRestart::force_fields()
force->create_pair(style);
delete [] style;
force->pair->read_restart(fp);
if (force->pair->restartinfo) force->pair->read_restart(fp);
else {
delete force->pair;
force->pair = NULL;
}
} else if (flag == BOND) {
if (me == 0) fread(&n,sizeof(int),1,fp);