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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-04 19:12:58 +00:00
parent f3300e9536
commit d5aa03447b
27 changed files with 580 additions and 487 deletions
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70
src/thermo.cpp
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@ -56,7 +56,7 @@ using namespace LAMMPS_NS;
enum{IGNORE,WARN,ERROR}; // same as write_restart.cpp
enum{ONELINE,MULTILINE};
enum{INT,FLOAT};
enum{INT,FLOAT,BIGINT};
enum{SCALAR,VECTOR,ARRAY};
#define INVOKED_SCALAR 1
@ -135,12 +135,15 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
format_multi = (char *) "---------------- Step %8d ----- "
"CPU = %11.4f (sec) ----------------";
format_float_one_def = (char *) "%12.8g";
format_float_multi_def = (char *) "%14.4f";
format_int_one_def = (char *) "%8d";
format_int_multi_def = (char *) "%14d";
format_g_def = (char *) "%12.8g";
format_f_def = (char *) "%14.4f";
format_int_user = NULL;
format_bigint_one_def = (char *) "%8lu";
format_bigint_multi_def = (char *) "%14lu";
format_float_user = NULL;
format_int_user = NULL;
format_bigint_user = NULL;
}
/* ---------------------------------------------------------------------- */
@ -154,8 +157,9 @@ Thermo::~Thermo()
// format strings
delete [] format_int_user;
delete [] format_float_user;
delete [] format_int_user;
delete [] format_bigint_user;
}
/* ---------------------------------------------------------------------- */
@ -188,13 +192,19 @@ void Thermo::init()
if (lineflag == MULTILINE && i % 3 == 0) strcat(format[i],"\n");
if (format_user[i]) ptr = format_user[i];
else if (vtype[i] == INT && format_int_user) ptr = format_int_user;
else if (vtype[i] == INT && lineflag == ONELINE) ptr = format_int_one_def;
else if (vtype[i] == INT && lineflag == MULTILINE)
ptr = format_int_multi_def;
else if (vtype[i] == FLOAT && format_float_user) ptr = format_float_user;
else if (lineflag == ONELINE) ptr = format_g_def;
else if (lineflag == MULTILINE) ptr = format_f_def;
else if (vtype[i] == FLOAT) {
if (format_float_user) ptr = format_float_user;
else if (lineflag == ONELINE) ptr = format_float_one_def;
else if (lineflag == MULTILINE) ptr = format_float_multi_def;
} else if (vtype[i] == INT) {
if (format_int_user) ptr = format_int_user;
else if (lineflag == ONELINE) ptr = format_int_one_def;
else if (lineflag == MULTILINE) ptr = format_int_multi_def;
} else if (vtype[i] == BIGINT) {
if (format_bigint_user) ptr = format_bigint_user;
else if (lineflag == ONELINE) ptr = format_bigint_one_def;
else if (lineflag == MULTILINE) ptr = format_bigint_multi_def;
}
n = strlen(format[i]);
if (lineflag == ONELINE) sprintf(&format[i][n],"%s ",ptr);
@ -310,8 +320,13 @@ void Thermo::compute(int flag)
for (ifield = 0; ifield < nfield; ifield++) {
(this->*vfunc[ifield])();
if (vtype[ifield] == INT) loc += sprintf(&line[loc],format[ifield],ivalue);
else loc += sprintf(&line[loc],format[ifield],dvalue);
if (vtype[ifield] == FLOAT)
loc += sprintf(&line[loc],format[ifield],dvalue);
else if (vtype[ifield] == INT)
loc += sprintf(&line[loc],format[ifield],ivalue);
else if (vtype[ifield] == BIGINT) {
loc += sprintf(&line[loc],format[ifield],bivalue);
}
}
// kludge for RedStorm timing issue
@ -332,13 +347,13 @@ void Thermo::compute(int flag)
check for lost atoms, return current number of atoms
------------------------------------------------------------------------- */
double Thermo::lost_check()
bigint Thermo::lost_check()
{
// ntotal = current # of atoms
double ntotal;
double rlocal = atom->nlocal;
MPI_Allreduce(&rlocal,&ntotal,1,MPI_DOUBLE,MPI_SUM,world);
bigint ntotal;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&ntotal,1,MPI_UNSIGNED_LONG,MPI_SUM,world);
if (ntotal == atom->natoms) return ntotal;
// if not checking or already warned, just return
@ -350,15 +365,14 @@ double Thermo::lost_check()
if (lostflag == ERROR) {
char str[128];
sprintf(str,"Lost atoms: original %.15g current %.15g",
atom->natoms,ntotal);
sprintf(str,"Lost atoms: original %lu current %lu",atom->natoms,ntotal);
error->all(str);
}
// warning message
char str[128];
sprintf(str,"Lost atoms: original %.15g current %.15g",atom->natoms,ntotal);
sprintf(str,"Lost atoms: original %lu current %lu",atom->natoms,ntotal);
if (me == 0) error->warning(str,0);
lostbefore = 1;
return ntotal;
@ -484,6 +498,15 @@ void Thermo::modify_params(int narg, char **arg)
int n = strlen(arg[iarg+2]) + 1;
format_int_user = new char[n];
strcpy(format_int_user,arg[iarg+2]);
if (format_bigint_user) delete [] format_bigint_user;
n = strlen(format_int_user) + 2;
format_bigint_user = new char[n];
char *ptr = strchr(format_int_user,'d');
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);
*ptr = 'd';
} else if (strcmp(arg[iarg+1],"float") == 0) {
if (format_float_user) delete [] format_float_user;
int n = strlen(arg[iarg+2]) + 1;
@ -610,7 +633,7 @@ void Thermo::parse_fields(char *str)
addfield("S/CPU",&Thermo::compute_spcpu,FLOAT);
} else if (strcmp(word,"atoms") == 0) {
addfield("Atoms",&Thermo::compute_atoms,INT);
addfield("Atoms",&Thermo::compute_atoms,BIGINT);
} else if (strcmp(word,"temp") == 0) {
addfield("Temp",&Thermo::compute_temp,FLOAT);
index_temp = add_compute(id_temp,SCALAR);
@ -942,7 +965,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"atoms") == 0) {
compute_atoms();
dvalue = ivalue;
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
@ -1409,7 +1431,7 @@ void Thermo::compute_spcpu()
void Thermo::compute_atoms()
{
ivalue = static_cast<int> (natoms);
bivalue = natoms;
}
/* ---------------------------------------------------------------------- */