diff --git a/src/ASPHERE/pair_gayberne.cpp b/src/ASPHERE/pair_gayberne.cpp index 988850e49d..5494950515 100755 --- a/src/ASPHERE/pair_gayberne.cpp +++ b/src/ASPHERE/pair_gayberne.cpp @@ -698,8 +698,6 @@ double PairGayBerne::gayberne_lj(const int i,const int j,double a1[3][3], double temp1,temp2,temp3; int *type = atom->type; - int newton_pair = force->newton_pair; - int nlocal = atom->nlocal; double r12hat[3]; MathExtra::normalize3(r12,r12hat); diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp index 2bddff00d1..a40f0129ae 100644 --- a/src/KSPACE/pair_lj_cut_coul_long.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long.cpp @@ -666,8 +666,6 @@ void PairLJCutCoulLong::coeff(int narg, char **arg) void PairLJCutCoulLong::init_style() { - int i,j; - if (!atom->q_flag) error->all("Pair style lj/cut/coul/long requires atom attribute q"); diff --git a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp index 5836fc886e..991dbde655 100644 --- a/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp +++ b/src/KSPACE/pair_lj_cut_coul_long_tip4p.cpp @@ -389,8 +389,6 @@ void PairLJCutCoulLongTIP4P::settings(int narg, char **arg) void PairLJCutCoulLongTIP4P::init_style() { - int i,j; - if (atom->tag_enable == 0) error->all("Pair style lj/cut/coul/long/tip4p requires atom IDs"); if (!force->newton_pair) diff --git a/src/Makefile b/src/Makefile index f026d4adb5..1bef418e44 100755 --- a/src/Makefile +++ b/src/Makefile @@ -14,7 +14,7 @@ OBJ = $(SRC:.cpp=.o) # Package variables PACKAGE = asphere class2 colloid dipole dpd granular \ - kspace manybody meam molecule opt poems xtc + kspace manybody meam molecule opt poems xtc sd PACKUSER = user-ackland user-cg-cmm user-ewaldn user-smd diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp index 6d460fc22c..0eb00ef45f 100644 --- a/src/compute_temp_sphere.cpp +++ b/src/compute_temp_sphere.cpp @@ -217,12 +217,12 @@ void ComputeTempSphere::compute_vector() t[5] += massone * v[i][1]*v[i][2]; inertiaone = inertia[type[i]]; - t[0] += massone * omega[i][0]*omega[i][0]; - t[1] += massone * omega[i][1]*omega[i][1]; - t[2] += massone * omega[i][2]*omega[i][2]; - t[3] += massone * omega[i][0]*omega[i][1]; - t[4] += massone * omega[i][0]*omega[i][2]; - t[5] += massone * omega[i][1]*omega[i][2]; + t[0] += inertiaone * omega[i][0]*omega[i][0]; + t[1] += inertiaone * omega[i][1]*omega[i][1]; + t[2] += inertiaone * omega[i][2]*omega[i][2]; + t[3] += inertiaone * omega[i][0]*omega[i][1]; + t[4] += inertiaone * omega[i][0]*omega[i][2]; + t[5] += inertiaone * omega[i][1]*omega[i][2]; } } else { for (i = 0; i < nlocal; i++) @@ -236,12 +236,12 @@ void ComputeTempSphere::compute_vector() t[5] += massone * v[i][1]*v[i][2]; inertiaone = INERTIA*radius[i]*radius[i]*rmass[i]; - t[0] += massone * omega[i][0]*omega[i][0]; - t[1] += massone * omega[i][1]*omega[i][1]; - t[2] += massone * omega[i][2]*omega[i][2]; - t[3] += massone * omega[i][0]*omega[i][1]; - t[4] += massone * omega[i][0]*omega[i][2]; - t[5] += massone * omega[i][1]*omega[i][2]; + t[0] += inertiaone * omega[i][0]*omega[i][0]; + t[1] += inertiaone * omega[i][1]*omega[i][1]; + t[2] += inertiaone * omega[i][2]*omega[i][2]; + t[3] += inertiaone * omega[i][0]*omega[i][1]; + t[4] += inertiaone * omega[i][0]*omega[i][2]; + t[5] += inertiaone * omega[i][1]*omega[i][2]; } } diff --git a/src/delete_atoms.cpp b/src/delete_atoms.cpp index 8cd9edf7c7..fb1f6d8e3e 100644 --- a/src/delete_atoms.cpp +++ b/src/delete_atoms.cpp @@ -238,7 +238,7 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) double *special_coul = force->special_coul; double *special_lj = force->special_lj; - int i,j,ii,jj,inum,jnum,itype; + int i,j,ii,jj,inum,jnum; double xtmp,ytmp,ztmp,delx,dely,delz,rsq; int *ilist,*jlist,*numneigh,**firstneigh; @@ -252,7 +252,6 @@ void DeleteAtoms::delete_overlap(int narg, char **arg) xtmp = x[i][0]; ytmp = x[i][1]; ztmp = x[i][2]; - itype = type[i]; jlist = firstneigh[i]; jnum = numneigh[i]; diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index f598ea3ca2..44f1ce2b14 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -148,7 +148,6 @@ void FixLangevin::post_force(int vflag) { double gamma1,gamma2; - double **x = atom->x; double **v = atom->v; double **f = atom->f; int *type = atom->type; diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp index a4b69cd7b6..bec9a8b620 100644 --- a/src/fix_press_berendsen.cpp +++ b/src/fix_press_berendsen.cpp @@ -366,7 +366,7 @@ void FixPressBerendsen::couple() void FixPressBerendsen::remap() { - int i,n; + int i; double oldlo,oldhi,ctr; double **x = atom->x; diff --git a/src/fix_thermal_conductivity.cpp b/src/fix_thermal_conductivity.cpp index 5be5ed0ae4..91e567c80c 100644 --- a/src/fix_thermal_conductivity.cpp +++ b/src/fix_thermal_conductivity.cpp @@ -127,7 +127,7 @@ void FixThermalConductivity::init() void FixThermalConductivity::end_of_step() { int i,j,m,insert; - double p,coord,ke; + double coord,ke; MPI_Status status; struct { double value; diff --git a/src/pair_lj_gromacs.cpp b/src/pair_lj_gromacs.cpp index 81f9aa3b3d..f76b7485a4 100644 --- a/src/pair_lj_gromacs.cpp +++ b/src/pair_lj_gromacs.cpp @@ -78,7 +78,6 @@ void PairLJGromacs::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; - double *q = atom->q; int *type = atom->type; int nlocal = atom->nlocal; int nall = nlocal + atom->nghost; diff --git a/src/style.h b/src/style.h index fe84d72531..ddc337c5f4 100644 --- a/src/style.h +++ b/src/style.h @@ -363,6 +363,8 @@ RegionStyle(union,RegUnion) #include "style_poems.h" #include "style_xtc.h" +#include "style_sd.h" + // user add-ons: individual classes and packages #include "style_user.h" diff --git a/src/variable.cpp b/src/variable.cpp index f454b8b765..18c8d4301f 100644 --- a/src/variable.cpp +++ b/src/variable.cpp @@ -1084,7 +1084,7 @@ double Variable::evaluate(char *str, Tree **tree) customize by adding a math function: sqrt(),exp(),ln(),log(),sin(),cos(),tan(),asin(),acos(),atan() ceil(),floor(),round() -/* ---------------------------------------------------------------------- */ +---------------------------------------------------------------------- */ double Variable::eval_tree(Tree *tree, int i) {