diff --git a/src/USER-DPD/atom_vec_dpd.cpp b/src/USER-DPD/atom_vec_dpd.cpp index 399383ec18715a153abb3d90a1f753476cd3dc58..477ed05e3f04c85cd0ba864bb56b0bd76200df5b 100644 --- a/src/USER-DPD/atom_vec_dpd.cpp +++ b/src/USER-DPD/atom_vec_dpd.cpp @@ -488,8 +488,6 @@ int AtomVecDPD::pack_comm_hybrid(int n, int *list, double *buf) buf[m++] = uCond[j]; buf[m++] = uMech[j]; buf[m++] = uChem[j]; - buf[m++] = uCG[j]; - buf[m++] = uCGnew[j]; } return m; } @@ -589,8 +587,6 @@ int AtomVecDPD::unpack_comm_hybrid(int n, int first, double *buf) uCond[i] = buf[m++]; uMech[i] = buf[m++]; uChem[i] = buf[m++]; - uCG[i] = buf[m++]; - uCGnew[i] = buf[m++]; } return m; } diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp index 6e20f206d5b81a114e10e3997044bb6b60adb876..43d41147416bc6ffd28fcfea29d48b02cae0bb29 100644 --- a/src/USER-DPD/pair_multi_lucy_rx.cpp +++ b/src/USER-DPD/pair_multi_lucy_rx.cpp @@ -385,11 +385,11 @@ void PairMultiLucyRX::coeff(int narg, char **arg) nspecies = atom->nspecies_dpd; int n; - n = strlen(arg[3]) + 1; + n = strlen(arg[4]) + 1; site1 = new char[n]; strcpy(site1,arg[4]); - n = strlen(arg[4]) + 1; + n = strlen(arg[5]) + 1; site2 = new char[n]; strcpy(site2,arg[5]); @@ -923,15 +923,15 @@ void PairMultiLucyRX::computeLocalDensity() rho_i += factor; if (newton_pair || j < nlocal) rho[j] += factor; - } else if (rsq < cutsq[itype][jtype]) { - const double rcut = sqrt(cutsq[itype][jtype]); - const double tmpFactor = 1.0-sqrt(rsq)/rcut; - const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; - const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; - rho_i += factor; - if (newton_pair || j < nlocal) - rho[j] += factor; } + } else if (rsq < cutsq[itype][jtype]) { + const double rcut = sqrt(cutsq[itype][jtype]); + const double tmpFactor = 1.0-sqrt(rsq)/rcut; + const double tmpFactor4 = tmpFactor*tmpFactor*tmpFactor*tmpFactor; + const double factor = (84.0/(5.0*pi*rcut*rcut*rcut))*(1.0+3.0*sqrt(rsq)/(2.0*rcut))*tmpFactor4; + rho_i += factor; + if (newton_pair || j < nlocal) + rho[j] += factor; } } diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp index 8498d752e31396b79101c362568beb06659d8b24..2529d33f918629b606d11bc6e54e1dca85ec4fd4 100644 --- a/src/USER-DPD/pair_table_rx.cpp +++ b/src/USER-DPD/pair_table_rx.cpp @@ -351,7 +351,7 @@ void PairTableRX::coeff(int narg, char **arg) nspecies = atom->nspecies_dpd; if(nspecies==0) error->all(FLERR,"There are no rx species specified."); int n; - n = strlen(arg[3]) + 1; + n = strlen(arg[4]) + 1; site1 = new char[n]; strcpy(site1,arg[4]); @@ -362,7 +362,7 @@ void PairTableRX::coeff(int narg, char **arg) if (ispecies == nspecies && strcmp(site1,"1fluid") != 0) error->all(FLERR,"Site1 name not recognized in pair coefficients"); - n = strlen(arg[4]) + 1; + n = strlen(arg[5]) + 1; site2 = new char[n]; strcpy(site2,arg[5]);