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modernize error messages

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This commit is contained in:
Axel Kohlmeyer
2025-06-27 14:21:42 -04:00
parent 7b79382fa7
commit 6052744175
2 changed files with 76 additions and 81 deletions
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156
src/MC/fix_bond_create.cpp
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@ -47,12 +47,11 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
bondcount(nullptr), partner(nullptr), finalpartner(nullptr), distsq(nullptr), bondcount(nullptr), partner(nullptr), finalpartner(nullptr), distsq(nullptr),
probability(nullptr), created(nullptr), copy(nullptr), random(nullptr), list(nullptr) probability(nullptr), created(nullptr), copy(nullptr), random(nullptr), list(nullptr)
{ {
if (narg < 8) error->all(FLERR,"Illegal fix bond/create command"); std::string fixname = fmt::format("fix {}", style);
if (narg < 8) utils::missing_cmd_args(FLERR, fixname, error);
MPI_Comm_rank(world,&me);
nevery = utils::inumeric(FLERR,arg[3],false,lmp); nevery = utils::inumeric(FLERR,arg[3],false,lmp);
if (nevery <= 0) error->all(FLERR,"Illegal fix bond/create command"); if (nevery <= 0) error->all(FLERR, 3, "Illegal fix {} nevery value {}", style, nevery);
dynamic_group_allow = 1; dynamic_group_allow = 1;
force_reneighbor = 1; force_reneighbor = 1;
@ -69,10 +68,10 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
if (iatomtype < 1 || iatomtype > atom->ntypes || if (iatomtype < 1 || iatomtype > atom->ntypes ||
jatomtype < 1 || jatomtype > atom->ntypes) jatomtype < 1 || jatomtype > atom->ntypes)
error->all(FLERR,"Invalid atom type in fix bond/create command"); error->all(FLERR,"Invalid atom type in fix {} command", style);
if (cutoff < 0.0) error->all(FLERR,"Illegal fix bond/create command"); if (cutoff < 0.0) error->all(FLERR, 6, "Illegal fix {} cutoff value {}", style, cutoff);
if (btype < 1 || btype > atom->nbondtypes) if (btype < 1 || btype > atom->nbondtypes)
error->all(FLERR,"Invalid bond type in fix bond/create command"); error->all(FLERR, 7, "Invalid bond type {} in fix {} command", style, btype);
cutsq = cutoff*cutoff; cutsq = cutoff*cutoff;
@ -94,83 +93,80 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
int iarg = 8; int iarg = 8;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"iparam") == 0) { if (strcmp(arg[iarg],"iparam") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+3 > narg) utils::missing_cmd_args(FLERR,fixname + " iparam", error);
imaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); imaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
inewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); inewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp);
if (imaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (imaxbond < 0)
if (inewtype < 1 || inewtype > atom->ntypes) error->all(FLERR, iarg + 1, "Invalid fix {} iparam imaxbond value {}", style, imaxbond);
error->all(FLERR,"Invalid atom type in fix bond/create command"); if ((inewtype < 1) || (inewtype > atom->ntypes))
error->all(FLERR, iarg + 2, "Invalid atom type {} in fix {} iparam command", inewtype, style);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"jparam") == 0) { } else if (strcmp(arg[iarg],"jparam") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+3 > narg) utils::missing_cmd_args(FLERR,fixname + " jparam", error);
jmaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp); jmaxbond = utils::inumeric(FLERR, arg[iarg+1], false, lmp);
jnewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp); jnewtype = utils::expand_type_int(FLERR, arg[iarg+2], Atom::ATOM, lmp);
if (jmaxbond < 0) error->all(FLERR,"Illegal fix bond/create command"); if (jmaxbond < 0)
if (jnewtype < 1 || jnewtype > atom->ntypes) error->all(FLERR, iarg + 1, "Invalid fix {} jparam jmaxbond value {}", style, jmaxbond);
error->all(FLERR,"Invalid atom type in fix bond/create command"); if ((jnewtype < 1) || (jnewtype > atom->ntypes))
error->all(FLERR, iarg + 2, "Invalid atom type {} in fix {} jparam command", jnewtype, style);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"prob") == 0) { } else if (strcmp(arg[iarg],"prob") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+3 > narg) utils::missing_cmd_args(FLERR,fixname + " prob", error);
fraction = utils::numeric(FLERR, arg[iarg+1], false, lmp); fraction = utils::numeric(FLERR, arg[iarg+1], false, lmp);
seed = utils::inumeric(FLERR, arg[iarg+2], false, lmp); seed = utils::inumeric(FLERR, arg[iarg+2], false, lmp);
if (fraction < 0.0 || fraction > 1.0) if ((fraction < 0.0) || (fraction > 1.0))
error->all(FLERR,"Illegal fix bond/create command"); error->all(FLERR, iarg + 1, "Invalid fix {} prob fraction value {}", style, fraction);
if (seed <= 0) error->all(FLERR,"Illegal fix bond/create command"); if (seed <= 0) error->all(FLERR,"Invalid fix {} prob seed value {}", style, seed);
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"atype") == 0) { } else if (strcmp(arg[iarg],"atype") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fixname + " atype", error);
atype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp); atype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::ANGLE, lmp);
if (atype < 0) error->all(FLERR,"Illegal fix bond/create command"); if (atype < 0) error->all(FLERR, iarg + 1, "Invalid fix {} atype value {}", style, atype);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"dtype") == 0) { } else if (strcmp(arg[iarg],"dtype") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fixname + " dtype", error);
dtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp); dtype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::DIHEDRAL, lmp);
if (dtype < 0) error->all(FLERR,"Illegal fix bond/create command"); if (dtype < 0) error->all(FLERR, iarg + 1, "Invalid fix {} dtype value {}", style, dtype);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"itype") == 0) { } else if (strcmp(arg[iarg],"itype") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command"); if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fixname + " itype", error);
itype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp); itype = utils::expand_type_int(FLERR, arg[iarg+1], Atom::IMPROPER, lmp);
if (itype < 0) error->all(FLERR,"Illegal fix bond/create command"); if (itype < 0) error->all(FLERR, iarg + 1, "Invalid fix {} itype value {}", style, itype);
iarg += 2;
} else if (strcmp(arg[iarg],"molecule") == 0) {
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, fixname + " molecule", error);
if (strcmp(arg[iarg+1],"off") == 0) molecule_keyword = OFF; //default
else if (strcmp(arg[iarg+1],"inter") == 0) molecule_keyword = INTER;
else if (strcmp(arg[iarg+1],"intra") == 0) molecule_keyword = INTRA;
else error->all(FLERR, iarg + 1, "Unknown option {} for fix {} molecule", arg[iarg+1], style);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"aconstrain") == 0 && } else if (strcmp(arg[iarg],"aconstrain") == 0 &&
strcmp(style,"bond/create/angle") == 0) { strcmp(style,"bond/create/angle") == 0) {
if (iarg+3 > narg) if (iarg+3 > narg) utils::missing_cmd_args(FLERR,"fix bond/create/angle aconstrain", error);
error->all(FLERR,"Illegal fix bond/create/angle command");
amin = utils::numeric(FLERR, arg[iarg+1], false, lmp); amin = utils::numeric(FLERR, arg[iarg+1], false, lmp);
amax = utils::inumeric(FLERR, arg[iarg+2], false, lmp); amax = utils::inumeric(FLERR, arg[iarg+2], false, lmp);
if (amin >= amax) if (amin >= amax) error->all(FLERR,"Illegal fix bond/create/angle aconstrain command");
error->all(FLERR,"Illegal fix bond/create/angle command"); if ((amin < 0) || (amin > 180))
if (amin < 0 || amin > 180) error->all(FLERR,"Invalid fix bond/create/angle aconstrain amin value {}", amin);
error->all(FLERR,"Illegal fix bond/create/angle command"); if ((amax < 0) || (amax > 180))
if (amax < 0 || amax > 180) error->all(FLERR,"Invalid fix bond/create/angle aconstrain amax value {}", amax);
error->all(FLERR,"Illegal fix bond/create/angle command");
amin = (MY_PI/180.0) * amin; amin = (MY_PI/180.0) * amin;
amax = (MY_PI/180.0) * amax; amax = (MY_PI/180.0) * amax;
constrainflag = 1; constrainflag = 1;
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"molecule") == 0) { } else error->all(FLERR, iarg, "Unknown fix {} keyword {}", style, arg[iarg]);
if (iarg+2 > narg) error->all(FLERR,"Illegal fix bond/create command: "
"'molecule' has too few arguments");
if (strcmp(arg[iarg+1],"off") == 0) molecule_keyword = OFF; //default
else if (strcmp(arg[iarg+1],"inter") == 0) molecule_keyword = INTER;
else if (strcmp(arg[iarg+1],"intra") == 0) molecule_keyword = INTRA;
else error->one(FLERR,"Fix bond/create: Illegal option for 'molecule' keyword");
iarg += 2;
} else error->all(FLERR,"Illegal fix bond/create command");
} }
// error check // error check
if (atom->molecular != Atom::MOLECULAR) if (atom->molecular != Atom::MOLECULAR)
error->all(FLERR,"Cannot use fix bond/create with non-molecular systems"); error->all(FLERR, Error::NOLASTLINE, "Cannot use fix {} with non-molecular systems", style);
if (iatomtype == jatomtype && if ((iatomtype == jatomtype) && ((imaxbond != jmaxbond) || (inewtype != jnewtype)))
((imaxbond != jmaxbond) || (inewtype != jnewtype))) error->all(FLERR, Error::NOLASTLINE, "Inconsistent iparam/jparam values in fix {} command", style);
error->all(FLERR,
"Inconsistent iparam/jparam values in fix bond/create command");
// initialize Marsaglia RNG with processor-unique seed // initialize Marsaglia RNG with processor-unique seed
random = new RanMars(lmp,seed + me); random = new RanMars(lmp, seed + comm->me);
// perform initial allocation of atom-based arrays // perform initial allocation of atom-based arrays
// register with Atom class // register with Atom class
@ -250,21 +246,21 @@ void FixBondCreate::init()
// check cutoff for iatomtype,jatomtype // check cutoff for iatomtype,jatomtype
if (force->pair == nullptr || cutsq > force->pair->cutsq[iatomtype][jatomtype]) if ((force->pair == nullptr) || (cutsq > force->pair->cutsq[iatomtype][jatomtype]))
error->all(FLERR,"Fix bond/create cutoff is longer than pairwise cutoff"); error->all(FLERR, Error::NOLASTLINE, "Fix {} cutoff is longer than pairwise cutoff", style);
// warn if more than one fix bond/create or also a fix bond/break // warn if more than one fix {} or also a fix bond/break
// because this fix stores per-atom state in bondcount // because this fix stores per-atom state in bondcount
// if other fixes create/break bonds, this fix will not know about it // if other fixes create/break bonds, this fix will not know about it
int count = 0; int count = 0;
for (int i = 0; i < modify->nfix; i++) { for (const auto &ifix : modify->get_fix_list()) {
if (strcmp(modify->fix[i]->style,"bond/create") == 0) count++; if (utils::strmatch(ifix->style, "^bond/create")) count++;
if (strcmp(modify->fix[i]->style,"bond/break") == 0) count++; if (utils::strmatch(ifix->style, "^bond/break")) count++;
} }
if (count > 1 && me == 0) if ((count > 1) && (comm->me == 0))
error->warning(FLERR,"Fix bond/create is used multiple times " error->warning(FLERR, "Using fix {} multiple times or with fix bond/break "
" or with fix bond/break - may not work as expected"); "may not work as expected", style);
// enable angle/dihedral/improper creation if atype/dtype/itype // enable angle/dihedral/improper creation if atype/dtype/itype
// option was used and a force field has been specified // option was used and a force field has been specified
@ -272,25 +268,25 @@ void FixBondCreate::init()
if (atype && force->angle) { if (atype && force->angle) {
angleflag = 1; angleflag = 1;
if (atype > atom->nangletypes) if (atype > atom->nangletypes)
error->all(FLERR,"Fix bond/create angle type is invalid"); error->all(FLERR, Error::NOLASTLINE, "Fix {} angle type is invalid", style);
} else angleflag = 0; } else angleflag = 0;
if (dtype && force->dihedral) { if (dtype && force->dihedral) {
dihedralflag = 1; dihedralflag = 1;
if (dtype > atom->ndihedraltypes) if (dtype > atom->ndihedraltypes)
error->all(FLERR,"Fix bond/create dihedral type is invalid"); error->all(FLERR, Error::NOLASTLINE, "Fix {} dihedral type is invalid", style);
} else dihedralflag = 0; } else dihedralflag = 0;
if (itype && force->improper) { if (itype && force->improper) {
improperflag = 1; improperflag = 1;
if (itype > atom->nimpropertypes) if (itype > atom->nimpropertypes)
error->all(FLERR,"Fix bond/create improper type is invalid"); error->all(FLERR, Error::NOLASTLINE, "Fix {} improper type is invalid", style);
} else improperflag = 0; } else improperflag = 0;
if (force->improper) { if (force->improper) {
if (force->improper_match("class2") || force->improper_match("ring")) if (force->improper_match("class2") || force->improper_match("ring"))
error->all(FLERR,"Cannot yet use fix bond/create with this " error->all(FLERR,"Cannot yet use fix {} with improper style {} ",
"improper style"); style, force->improper_style);
} }
// need a half neighbor list, built every Nevery steps // need a half neighbor list, built every Nevery steps
@ -340,8 +336,8 @@ void FixBondCreate::setup(int /*vflag*/)
if (newton_bond) { if (newton_bond) {
m = atom->map(bond_atom[i][j]); m = atom->map(bond_atom[i][j]);
if (m < 0) if (m < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms " error->one(FLERR, Error::NOLASTLINE,
"from further away"); "Fix {} needs ghost atoms from further away", style);
bondcount[m]++; bondcount[m]++;
} }
} }
@ -546,7 +542,7 @@ void FixBondCreate::post_integrate()
if (!newton_bond || tag[i] < tag[j]) { if (!newton_bond || tag[i] < tag[j]) {
if (num_bond[i] == atom->bond_per_atom) if (num_bond[i] == atom->bond_per_atom)
error->one(FLERR,"New bond exceeded bonds per atom in fix bond/create"); error->one(FLERR, Error::NOLASTLINE, "New bond from fix {} exceeded bonds per atom limit", style);
bond_type[i][num_bond[i]] = btype; bond_type[i][num_bond[i]] = btype;
bond_atom[i][num_bond[i]] = tag[j]; bond_atom[i][num_bond[i]] = tag[j];
num_bond[i]++; num_bond[i]++;
@ -569,8 +565,7 @@ void FixBondCreate::post_integrate()
if (m < n2) n2--; if (m < n2) n2--;
} }
if (n3 == atom->maxspecial) if (n3 == atom->maxspecial)
error->one(FLERR, error->one(FLERR, Error::NOLASTLINE, "New bond from fix {} exceeds special list size limit", style);
"New bond exceeded special list size in fix bond/create");
for (m = n3; m > n1; m--) slist[m] = slist[m-1]; for (m = n3; m > n1; m--) slist[m] = slist[m-1];
slist[n1] = tag[j]; slist[n1] = tag[j];
nspecial[i][0] = n1+1; nspecial[i][0] = n1+1;
@ -669,7 +664,7 @@ void FixBondCreate::check_ghosts()
int flagall; int flagall;
MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);
if (flagall) if (flagall)
error->all(FLERR,"Fix bond/create needs ghost atoms from further away"); error->all(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
lastcheck = update->ntimestep; lastcheck = update->ntimestep;
} }
@ -734,8 +729,9 @@ void FixBondCreate::update_topology()
int overflowall; int overflowall;
MPI_Allreduce(&overflow,&overflowall,1,MPI_INT,MPI_SUM,world); MPI_Allreduce(&overflow,&overflowall,1,MPI_INT,MPI_SUM,world);
if (overflowall) error->all(FLERR,"Fix bond/create induced too many " if (overflowall)
"angles/dihedrals/impropers per atom"); error->all(FLERR, Error::NOLASTLINE,
"Fix {} induced too many angles/dihedrals/impropers per atom", style);
int newton_bond = force->newton_bond; int newton_bond = force->newton_bond;
@ -788,7 +784,7 @@ void FixBondCreate::rebuild_special_one(int m)
for (i = 0; i < cn1; i++) { for (i = 0; i < cn1; i++) {
n = atom->map(copy[i]); n = atom->map(copy[i]);
if (n < 0) if (n < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
slist = special[n]; slist = special[n];
n1 = nspecial[n][0]; n1 = nspecial[n][0];
for (j = 0; j < n1; j++) for (j = 0; j < n1; j++)
@ -797,7 +793,7 @@ void FixBondCreate::rebuild_special_one(int m)
cn2 = dedup(cn1,cn2,copy); cn2 = dedup(cn1,cn2,copy);
if (cn2 > atom->maxspecial) if (cn2 > atom->maxspecial)
error->one(FLERR,"Special list size exceeded in fix bond/create"); error->one(FLERR, Error::NOLASTLINE, "Special list size exceeded in fix {}", style);
// new 1-4 neighs of atom M, based on 1-2 neighs of 1-3 neighs // new 1-4 neighs of atom M, based on 1-2 neighs of 1-3 neighs
// exclude self // exclude self
@ -807,7 +803,7 @@ void FixBondCreate::rebuild_special_one(int m)
for (i = cn1; i < cn2; i++) { for (i = cn1; i < cn2; i++) {
n = atom->map(copy[i]); n = atom->map(copy[i]);
if (n < 0) if (n < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
slist = special[n]; slist = special[n];
n1 = nspecial[n][0]; n1 = nspecial[n][0];
for (j = 0; j < n1; j++) for (j = 0; j < n1; j++)
@ -816,7 +812,7 @@ void FixBondCreate::rebuild_special_one(int m)
cn3 = dedup(cn2,cn3,copy); cn3 = dedup(cn2,cn3,copy);
if (cn3 > atom->maxspecial) if (cn3 > atom->maxspecial)
error->one(FLERR,"Special list size exceeded in fix bond/create"); error->one(FLERR, Error::NOLASTLINE, "Special list size exceeded in fix {}", style);
// store new special list with atom M // store new special list with atom M
@ -901,7 +897,7 @@ void FixBondCreate::create_angles(int m)
i2 = s1list[i]; i2 = s1list[i];
i2local = atom->map(i2); i2local = atom->map(i2);
if (i2local < 0) if (i2local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
s2list = special[i2local]; s2list = special[i2local];
n2 = nspecial[i2local][0]; n2 = nspecial[i2local][0];
@ -982,7 +978,7 @@ void FixBondCreate::create_dihedrals(int m)
if (force->newton_bond && i2 > i3) continue; if (force->newton_bond && i2 > i3) continue;
i3local = atom->map(i3); i3local = atom->map(i3);
if (i3local < 0) if (i3local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
s3list = special[i3local]; s3list = special[i3local];
n3 = nspecial[i3local][0]; n3 = nspecial[i3local][0];
@ -1021,7 +1017,7 @@ void FixBondCreate::create_dihedrals(int m)
if (force->newton_bond && i2 > i1) continue; if (force->newton_bond && i2 > i1) continue;
i1local = atom->map(i1); i1local = atom->map(i1);
if (i1local < 0) if (i1local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
s3list = special[i1local]; s3list = special[i1local];
n3 = nspecial[i1local][0]; n3 = nspecial[i1local][0];
@ -1071,7 +1067,7 @@ void FixBondCreate::create_dihedrals(int m)
i2 = s1list[i]; i2 = s1list[i];
i2local = atom->map(i2); i2local = atom->map(i2);
if (i2local < 0) if (i2local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
s2list = special[i2local]; s2list = special[i2local];
n2 = nspecial[i2local][0]; n2 = nspecial[i2local][0];
@ -1080,7 +1076,7 @@ void FixBondCreate::create_dihedrals(int m)
if (i3 == i1) continue; if (i3 == i1) continue;
i3local = atom->map(i3); i3local = atom->map(i3);
if (i3local < 0) if (i3local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix {} needs ghost atoms from further away", style);
s3list = special[i3local]; s3list = special[i3local];
n3 = nspecial[i3local][0]; n3 = nspecial[i3local][0];
@ -1197,7 +1193,7 @@ void FixBondCreate::create_impropers(int m)
i1 = s2list[i]; i1 = s2list[i];
i1local = atom->map(i1); i1local = atom->map(i1);
if (i1local < 0) if (i1local < 0)
error->one(FLERR,"Fix bond/create needs ghost atoms from further away"); error->one(FLERR, Error::NOLASTLINE, "Fix bond/create needs ghost atoms from further away");
s1list = special[i1local]; s1list = special[i1local];
n1 = nspecial[i1local][0]; n1 = nspecial[i1local][0];

1
src/MC/fix_bond_create.h
View File

@ -49,7 +49,6 @@ class FixBondCreate : public Fix {
double memory_usage() override; double memory_usage() override;
protected: protected:
int me;
int iatomtype, jatomtype; int iatomtype, jatomtype;
int btype, seed; int btype, seed;
int imaxbond, jmaxbond; int imaxbond, jmaxbond;