silence compiler warnings
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@ -53,8 +53,7 @@ enum{GORDON1,GORDON2};
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void PairAmoeba::induce()
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{
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bool done;
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int i,j,m,itype;
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int iter,maxiter;
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int i,j,m,itype,iter;
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double polmin;
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double eps,epsold;
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double epsd,epsp;
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@ -159,7 +158,6 @@ void PairAmoeba::induce()
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if (poltyp == MUTUAL) {
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done = false;
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maxiter = 100;
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iter = 0;
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polmin = 0.00000001;
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eps = 100.0;
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@ -34,7 +34,7 @@ class PairSRPREACT : public PairSRP {
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private:
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char *idbreak;
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char *idcreate;
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bool bond_create, bond_break;
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bool bond_break, bond_create;
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};
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} // namespace LAMMPS_NS
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#endif
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@ -539,18 +539,18 @@ void ComputeSnap::compute_array()
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for (int icoeff = 0; icoeff < ncoeff; icoeff++)
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snap[irow][k++] += snaptr->blist[icoeff];
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// quadratic contributions
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// quadratic contributions
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if (quadraticflag) {
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for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
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double bveci = snaptr->blist[icoeff];
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snap[irow][k++] += 0.5*bveci*bveci;
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for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
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double bvecj = snaptr->blist[jcoeff];
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snap[irow][k++] += bveci*bvecj;
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}
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if (quadraticflag) {
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for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
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double bveci = snaptr->blist[icoeff];
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snap[irow][k++] += 0.5*bveci*bveci;
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for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
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double bvecj = snaptr->blist[jcoeff];
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snap[irow][k++] += bveci*bvecj;
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}
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}
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}
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} else {
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int k = 3;
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@ -827,12 +827,11 @@ void FixReaxFFSpecies::WritePos(int Nmole, int Nspec)
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void FixReaxFFSpecies::DeleteSpecies(int Nmole, int Nspec)
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{
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int i, j, m, n, k, itype, cid;
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int i, j, m, n, itype, cid;
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int ndel, ndelone, count, count_tmp;
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int *Nameall;
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int *mask = atom->mask;
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double localmass, totalmass;
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double **spec_atom = f_SPECBOND->array_atom;
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std::string species_str;
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AtomVec *avec = atom->avec;
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@ -1232,8 +1232,6 @@ void PairSMTBQ::tabqeq()
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double aCoeff,bCoeff,rcoupe,nang;
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int n = atom->ntypes;
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int nlocal = atom->nlocal;
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int nghost = atom->nghost;
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nmax = atom->nmax;
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nntype = int((n+1)*n/2);
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@ -1242,7 +1240,7 @@ void PairSMTBQ::tabqeq()
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#if VERBOSE
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printf ("kmax %d, ds %f, nmax %d\n",kmax,ds,nmax);
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printf ("nlocal = %d, nghost = %d\n",nlocal,nghost);
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printf ("nlocal = %d, nghost = %d\n",atom->nlocal,atom->nghost);
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printf ("nntypes %d, kmax %d, rc %f, n %d\n",nntype,kmax,rc,n);
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#endif
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