diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp index 1e47215ae4..a98f1fa8f9 100644 --- a/src/COLLOID/pair_colloid.cpp +++ b/src/COLLOID/pair_colloid.cpp @@ -141,7 +141,7 @@ void PairColloid::compute(int eflag, int vflag) K[3] *= K[3]*K[3]; K[6] = K[3]*K[3]; fR = sigma3[itype][jtype]*a12[itype][jtype]*c2*K[1]/K[3]; - fpair = 4.0/15.0*sqrt(rsq)*fR*factor_lj * + fpair = 4.0/15.0*fR*factor_lj * (2.0*(K[1]+K[2]) * (K[1]*(5.0*K[1]+22.0*K[2])+5.0*K[4]) * sigma6[itype][jtype]/K[6]-5.0) / K[0]; if (eflag) diff --git a/src/PERI/atom_vec_peri.cpp b/src/PERI/atom_vec_peri.cpp index 5e2fa64a5e..9c23b75721 100644 --- a/src/PERI/atom_vec_peri.cpp +++ b/src/PERI/atom_vec_peri.cpp @@ -15,7 +15,7 @@ Contributing author: Mike Parks (SNL) ------------------------------------------------------------------------- */ -#include "values.h" +#include "float.h" #include "stdlib.h" #include "atom_vec_peri.h" #include "atom.h" @@ -511,7 +511,7 @@ void AtomVecPeri::create_atom(int itype, double *coord) vfrac[nlocal] = 1.0; density[nlocal] = 1.0; rmass[nlocal] = density[nlocal]; - s0[nlocal] = MAXDOUBLE; + s0[nlocal] = DBL_MAX; x0[nlocal][0] = coord[0]; x0[nlocal][1] = coord[1]; x0[nlocal][2] = coord[2]; @@ -552,7 +552,7 @@ void AtomVecPeri::data_atom(double *coord, int imagetmp, char **values) v[nlocal][1] = 0.0; v[nlocal][2] = 0.0; - s0[nlocal] = MAXDOUBLE; + s0[nlocal] = DBL_MAX; x0[nlocal][0] = coord[0]; x0[nlocal][1] = coord[1]; x0[nlocal][2] = coord[2]; @@ -576,7 +576,7 @@ int AtomVecPeri::data_atom_hybrid(int nlocal, char **values) v[nlocal][1] = 0.0; v[nlocal][2] = 0.0; - s0[nlocal] = MAXDOUBLE; + s0[nlocal] = DBL_MAX; x0[nlocal][0] = x[nlocal][0]; x0[nlocal][1] = x[nlocal][1]; x0[nlocal][2] = x[nlocal][2]; diff --git a/src/PERI/pair_peri_pmb.cpp b/src/PERI/pair_peri_pmb.cpp index afb1ee214e..04ef8ed8d5 100644 --- a/src/PERI/pair_peri_pmb.cpp +++ b/src/PERI/pair_peri_pmb.cpp @@ -16,7 +16,7 @@ ------------------------------------------------------------------------- */ #include "math.h" -#include "values.h" +#include "float.h" #include "stdlib.h" #include "string.h" #include "pair_peri_pmb.h" @@ -204,7 +204,7 @@ void PairPeriPMB::compute(int eflag, int vflag) ztmp = x[i][2]; itype = type[i]; jnum = npartner[i]; - s0_new[i] = MAXDOUBLE; + s0_new[i] = DBL_MAX; first = true; for (jj = 0; jj < jnum; jj++) {