diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp index 78690d38bf..fdbedf6804 100644 --- a/src/MANYBODY/pair_eam.cpp +++ b/src/MANYBODY/pair_eam.cpp @@ -241,6 +241,7 @@ void PairEAM::compute(int eflag, int vflag) phi = ((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]; if (rho[i] > rhomax) { phi += fp[i] * (rho[i]-rhomax); + beyond_rhomax = 1; } phi *= scale[type[i]][type[i]]; if (eflag_global) eng_vdwl += phi;