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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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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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27
src/thermo.cpp
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@ -139,8 +139,13 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
format_float_multi_def = (char *) "%14.4f";
format_int_one_def = (char *) "%8d";
format_int_multi_def = (char *) "%14d";
format_bigint_one_def = (char *) "%8lu";
format_bigint_multi_def = (char *) "%14lu";
if (sizeof(bigint) == 8) {
format_bigint_one_def = (char *) "%8ld";
format_bigint_multi_def = (char *) "%14ld";
} else if (sizeof(bigint) == 4) {
format_bigint_one_def = (char *) "%8d";
format_bigint_multi_def = (char *) "%14d";
}
format_float_user = NULL;
format_int_user = NULL;
format_bigint_user = NULL;
@ -354,6 +359,7 @@ bigint Thermo::lost_check()
bigint ntotal;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (ntotal < 0 || ntotal > MAXBIGINT) error->all("Too many total atoms");
if (ntotal == atom->natoms) return ntotal;
// if not checking or already warned, just return
@ -364,15 +370,19 @@ bigint Thermo::lost_check()
// error message
if (lostflag == ERROR) {
char str[128];
sprintf(str,"Lost atoms: original %lu current %lu",atom->natoms,ntotal);
char fstr[64],str[64];
sprintf(fstr,
"Lost atoms: original %s current %s",BIGINT_FORMAT,BIGINT_FORMAT);
sprintf(str,fstr,atom->natoms,ntotal);
error->all(str);
}
// warning message
char str[128];
sprintf(str,"Lost atoms: original %lu current %lu",atom->natoms,ntotal);
char fstr[64],str[64];
sprintf(fstr,
"Lost atoms: original %s current %s",BIGINT_FORMAT,BIGINT_FORMAT);
sprintf(str,fstr,atom->natoms,ntotal);
if (me == 0) error->warning(str,0);
lostbefore = 1;
return ntotal;
@ -505,7 +515,10 @@ void Thermo::modify_params(int narg, char **arg)
if (ptr == NULL)
error->all("Thermo_modify int format does not contain d character");
*ptr = '\0';
sprintf(format_bigint_user,"%s%s%s",format_int_user,"lu",ptr+1);
if (sizeof(bigint) == 8)
sprintf(format_bigint_user,"%s%s%s",format_int_user,"ld",ptr+1);
else if (sizeof(bigint) == 4)
sprintf(format_bigint_user,"%s%s%s",format_int_user,"d",ptr+1);
*ptr = 'd';
} else if (strcmp(arg[iarg+1],"float") == 0) {
if (format_float_user) delete [] format_float_user;