diff --git a/src/USER-EWALDN/pair_buck_coul.cpp b/src/USER-EWALDN/pair_buck_coul.cpp index 08f24f6cef..e238e7db8a 100644 --- a/src/USER-EWALDN/pair_buck_coul.cpp +++ b/src/USER-EWALDN/pair_buck_coul.cpp @@ -615,7 +615,7 @@ void PairBuckCoul::compute_inner() i = *ineigh; fi = f0+3*i; qri = qqrd2e*q[i]; memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); - cut_bucksqi = cut_bucksq[typei]; + cut_bucksqi = cut_bucksq[typei = type[i]]; buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei]; jneighn = (jneigh = listinner->firstneigh[i])+listinner->numneigh[i]; @@ -630,7 +630,7 @@ void PairBuckCoul::compute_inner() if ((rsq = vec_dot(d, d)) >= cut_out_off_sq) continue; r2inv = 1.0/rsq; - r = sqrt(r); + r = sqrt(rsq); if (order1 && (rsq < cut_coulsq)) // coulombic force_coul = ni<0 ? @@ -705,7 +705,7 @@ void PairBuckCoul::compute_middle() i = *ineigh; fi = f0+3*i; qri = qqrd2e*q[i]; memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); - cut_bucksqi = cut_bucksq[typei]; + cut_bucksqi = cut_bucksq[typei = type[i]]; buck1i = buck1[typei]; buck2i = buck2[typei]; rhoinvi = rhoinv[typei]; jneighn = (jneigh = listmiddle->firstneigh[i])+listmiddle->numneigh[i]; diff --git a/src/USER-EWALDN/pair_lj_coul.cpp b/src/USER-EWALDN/pair_lj_coul.cpp index 83956756d5..4581c9c954 100644 --- a/src/USER-EWALDN/pair_lj_coul.cpp +++ b/src/USER-EWALDN/pair_lj_coul.cpp @@ -616,7 +616,7 @@ void PairLJCoul::compute_inner() i = *ineigh; fi = f0+3*i; qri = qqrd2e*q[i]; memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); - cut_ljsqi = cut_ljsq[typei]; + cut_ljsqi = cut_ljsq[typei = type[i]]; lj1i = lj1[typei]; lj2i = lj2[typei]; jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i]; @@ -704,7 +704,7 @@ void PairLJCoul::compute_middle() i = *ineigh; fi = f0+3*i; qri = qqrd2e*q[i]; memcpy(xi, x0+(i+(i<<1)), sizeof(vector)); - cut_ljsqi = cut_ljsq[typei]; + cut_ljsqi = cut_ljsq[typei = type[i]]; lj1i = lj1[typei]; lj2i = lj2[typei]; jneighn = (jneigh = list->firstneigh[i])+list->numneigh[i];