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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-07-15 21:29:44 +00:00
parent 062a3575b6
commit f7bc08d83d
22 changed files with 166 additions and 88 deletions
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7
src/thermo.cpp
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@ -306,7 +306,7 @@ void Thermo::compute(int flag)
// check for lost atoms
// turn off normflag if natoms = 0 to avoid divide by 0
natoms = lost_check();
natoms = atom->natoms = lost_check();
if (natoms == 0) normflag = 0;
else normflag = normvalue;
@ -380,11 +380,8 @@ bigint Thermo::lost_check()
if (ntotal == atom->natoms) return ntotal;
// if not checking or already warned, just return
// reset total atom count
if (lostflag == IGNORE) return ntotal;
if (lostflag == WARN && lostbefore == 1) {
atom->natoms = ntotal;
return ntotal;
}
@ -552,7 +549,7 @@ void Thermo::modify_params(int narg, char **arg)
format_float_user = new char[n];
strcpy(format_float_user,arg[iarg+2]);
} else {
int i = atoi(arg[iarg+1]) - 1;
int i = force->inumeric(FLERR,arg[iarg+1]) - 1;
if (i < 0 || i >= nfield_initial)
error->all(FLERR,"Illegal thermo_modify command");
if (format_user[i]) delete [] format_user[i];