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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-07 21:42:19 +00:00
parent beabb5e05a
commit 140cdf9485
52 changed files with 417 additions and 220 deletions
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52
src/read_restart.cpp
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@ -43,7 +43,8 @@ using namespace LAMMPS_NS;
// same as write_restart.cpp
enum{VERSION,UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,
enum{VERSION,SMALLINT,TAGINT,BIGINT,
UNITS,NTIMESTEP,DIMENSION,NPROCS,PROCGRID_0,PROCGRID_1,PROCGRID_2,
NEWTON_PAIR,NEWTON_BOND,XPERIODIC,YPERIODIC,ZPERIODIC,
BOUNDARY_00,BOUNDARY_01,BOUNDARY_10,BOUNDARY_11,BOUNDARY_20,BOUNDARY_21,
ATOM_STYLE,NATOMS,NTYPES,
@ -296,28 +297,38 @@ void ReadRestart::command(int narg, char **arg)
MPI_Allreduce(&nblocal,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen," %lu atoms\n",natoms);
if (logfile) fprintf(logfile," %lu atoms\n",natoms);
char str[32];
sprintf(str," %s atoms\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,natoms);
if (logfile) fprintf(logfile,str,natoms);
}
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
if (me == 0) {
if (atom->nbonds) {
if (screen) fprintf(screen," %lu bonds\n",atom->nbonds);
if (logfile) fprintf(logfile," %lu bonds\n",atom->nbonds);
char str[32];
sprintf(str," %s bonds\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,atom->nbonds);
if (logfile) fprintf(logfile,str,atom->nbonds);
}
if (atom->nangles) {
if (screen) fprintf(screen," %lu angles\n",atom->nangles);
if (logfile) fprintf(logfile," %lu angles\n",atom->nangles);
char str[32];
sprintf(str," %s angles\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,atom->nangles);
if (logfile) fprintf(logfile,str,atom->nangles);
}
if (atom->ndihedrals) {
if (screen) fprintf(screen," %lu dihedrals\n",atom->ndihedrals);
if (logfile) fprintf(logfile," %lu dihedrals\n",atom->ndihedrals);
char str[32];
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,atom->ndihedrals);
if (logfile) fprintf(logfile,str,atom->ndihedrals);
}
if (atom->nimpropers) {
if (screen) fprintf(screen," %lu impropers\n",atom->nimpropers);
if (logfile) fprintf(logfile," %lu impropers\n",atom->nimpropers);
char str[32];
sprintf(str," %s impropers\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,atom->nimpropers);
if (logfile) fprintf(logfile,str,atom->nimpropers);
}
}
@ -455,6 +466,21 @@ void ReadRestart::header()
version,universe->version);
}
delete [] version;
// check lmptype.h sizes, error if different
} else if (flag == SMALLINT) {
int size = read_int();
if (size != sizeof(smallint))
error->all("Smallint setting in lmptype.h is not compatible");
} else if (flag == TAGINT) {
int size = read_int();
if (size != sizeof(tagint))
error->all("Tagint setting in lmptype.h is not compatible");
} else if (flag == BIGINT) {
int size = read_int();
if (size != sizeof(bigint))
error->all("Bigint setting in lmptype.h is not compatible");
// reset unit_style only if different
// so that timestep,neighbor-skin are not changed
@ -465,7 +491,9 @@ void ReadRestart::header()
delete [] style;
} else if (flag == NTIMESTEP) {
update->ntimestep = read_int();
// placeholder until ntimestep is 8-bytes
bigint ntimestep = read_bigint();
update->ntimestep = static_cast<int> (ntimestep);
// set dimension from restart file