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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-09-23 18:06:55 +00:00
parent 2d99de131d
commit 19e8c92a90
468 changed files with 4628 additions and 5204 deletions
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40
src/read_restart.cpp
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@ -69,10 +69,10 @@ ReadRestart::ReadRestart(LAMMPS *lmp) : Pointers(lmp) {}
void ReadRestart::command(int narg, char **arg)
{
if (narg != 1) error->all("Illegal read_restart command");
if (narg != 1) error->all(FLERR,"Illegal read_restart command");
if (domain->box_exist)
error->all("Cannot read_restart after simulation box is defined");
error->all(FLERR,"Cannot read_restart after simulation box is defined");
MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs);
@ -112,7 +112,7 @@ void ReadRestart::command(int narg, char **arg)
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open restart file %s",hfile);
error->one(str);
error->one(FLERR,str);
}
if (multiproc) delete [] hfile;
}
@ -226,7 +226,7 @@ void ReadRestart::command(int narg, char **arg)
if (fp == NULL) {
char str[128];
sprintf(str,"Cannot open restart file %s",perproc);
error->one(str);
error->one(FLERR,str);
}
fread(&n,sizeof(int),1,fp);
@ -307,7 +307,7 @@ void ReadRestart::command(int narg, char **arg)
if (logfile) fprintf(logfile," " BIGINT_FORMAT " atoms\n",natoms);
}
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
if (natoms != atom->natoms) error->all(FLERR,"Did not assign all atoms correctly");
if (me == 0) {
if (atom->nbonds) {
@ -411,7 +411,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
struct dirent *ep;
DIR *dp = opendir(dirname);
if (dp == NULL)
error->one("Cannot open dir to search for restart file");
error->one(FLERR,"Cannot open dir to search for restart file");
while (ep = readdir(dp)) {
if (strstr(ep->d_name,begin) != ep->d_name) continue;
if ((ptr = strstr(&ep->d_name[nbegin],end)) == NULL) continue;
@ -423,7 +423,7 @@ void ReadRestart::file_search(char *infile, char *outfile)
}
}
closedir(dp);
if (maxnum < 0) error->one("Found no restart file matching pattern");
if (maxnum < 0) error->one(FLERR,"Found no restart file matching pattern");
// create outfile with maxint substituted for "*"
// use original infile, not pattern, since need to retain "%" in filename
@ -463,7 +463,7 @@ void ReadRestart::header()
if (flag == VERSION) {
char *version = read_char();
if (strcmp(version,universe->version) != 0 && me == 0) {
error->warning("Restart file version does not match LAMMPS version");
error->warning(FLERR,"Restart file version does not match LAMMPS version");
if (screen) fprintf(screen," restart file = %s, LAMMPS = %s\n",
version,universe->version);
}
@ -474,15 +474,15 @@ void ReadRestart::header()
} else if (flag == SMALLINT) {
int size = read_int();
if (size != sizeof(smallint))
error->all("Smallint setting in lmptype.h is not compatible");
error->all(FLERR,"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");
error->all(FLERR,"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");
error->all(FLERR,"Bigint setting in lmptype.h is not compatible");
// reset unit_style only if different
// so that timestep,neighbor-skin are not changed
@ -501,14 +501,14 @@ void ReadRestart::header()
int dimension = read_int();
domain->dimension = dimension;
if (domain->dimension == 2 && domain->zperiodic == 0)
error->all("Cannot run 2d simulation with nonperiodic Z dimension");
error->all(FLERR,"Cannot run 2d simulation with nonperiodic Z dimension");
// read nprocs from restart file, warn if different
} else if (flag == NPROCS) {
nprocs_file = read_int();
if (nprocs_file != comm->nprocs && me == 0)
error->warning("Restart file used different # of processors");
error->warning(FLERR,"Restart file used different # of processors");
// don't set procgrid, warn if different
@ -521,7 +521,7 @@ void ReadRestart::header()
if (comm->user_procgrid[0] != 0 &&
(px != comm->user_procgrid[0] || py != comm->user_procgrid[1] ||
pz != comm->user_procgrid[2]) && me == 0)
error->warning("Restart file used different 3d processor grid");
error->warning(FLERR,"Restart file used different 3d processor grid");
// don't set newton_pair, leave input script value unchanged
// set newton_bond from restart file
@ -531,14 +531,14 @@ void ReadRestart::header()
int newton_pair_file = read_int();
if (force->newton_pair != 1) {
if (newton_pair_file != force->newton_pair && me == 0)
error->warning("Restart file used different newton pair setting, "
error->warning(FLERR,"Restart file used different newton pair setting, "
"using input script value");
}
} else if (flag == NEWTON_BOND) {
int newton_bond_file = read_int();
if (force->newton_bond != 1) {
if (newton_bond_file != force->newton_bond && me == 0)
error->warning("Restart file used different newton bond setting, "
error->warning(FLERR,"Restart file used different newton bond setting, "
"using restart file value");
}
force->newton_bond = newton_bond_file;
@ -577,7 +577,7 @@ void ReadRestart::header()
boundary[2][0] != domain->boundary[2][0] ||
boundary[2][1] != domain->boundary[2][1]) {
if (me == 0)
error->warning("Restart file used different boundary settings, "
error->warning(FLERR,"Restart file used different boundary settings, "
"using restart file values");
}
}
@ -687,7 +687,7 @@ void ReadRestart::header()
domain->triclinic = 1;
domain->yz = read_double();
} else error->all("Invalid flag in header section of restart file");
} else error->all(FLERR,"Invalid flag in header section of restart file");
flag = read_int();
}
@ -707,7 +707,7 @@ void ReadRestart::type_arrays()
atom->set_mass(mass);
delete [] mass;
} else error->all("Invalid flag in type arrays section of restart file");
} else error->all(FLERR,"Invalid flag in type arrays section of restart file");
flag = read_int();
}
@ -778,7 +778,7 @@ void ReadRestart::force_fields()
delete [] style;
force->improper->read_restart(fp);
} else error->all("Invalid flag in force field section of restart file");
} else error->all(FLERR,"Invalid flag in force field section of restart file");
flag = read_int();
}