git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11907 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/DIPOLE/pair_lj_long_dipole_long.cpp

@@ -437,8 +437,7 @@ void PairLJLongDipoleLong::compute(int eflag, int vflag)
   double qqrd2e = force->qqrd2e;
 
   int i, j;
-  int order1 = ewald_order&(1<<1), order3 = ewald_order&(1<<3),
+  int order3 = ewald_order&(1<<3), order6 = ewald_order&(1<<6);
-      order6 = ewald_order&(1<<6);
   int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni;
   double *cutsqi, *cut_ljsqi, *lj1i, *lj2i, *lj3i, *lj4i, *offseti;
   double rsq, r2inv, force_coul, force_lj;

src/FLD/pair_lubricate.cpp

@@ -80,13 +80,13 @@ PairLubricate::~PairLubricate()
 void PairLubricate::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair,fx,fy,fz,tx,ty,tz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
-  double rsq,r,h_sep,radi,tfmag;
+  double rsq,r,h_sep,radi;
   double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
   double vt1,vt2,vt3,wt1,wt2,wt3,wdotn;
-  double inertia,inv_inertia,vRS0;
+  double vRS0;
   double vi[3],vj[3],wi[3],wj[3],xl[3];
-  double a_sq,a_sh,a_pu,Fbmag,del,delmin,eta;
+  double a_sq,a_sh,a_pu;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double lamda[3],vstream[3];
 
@@ -99,11 +99,8 @@ void PairLubricate::compute(int eflag, int vflag)
   double **v = atom->v;
   double **f = atom->f;
   double **omega = atom->omega;
-  double **angmom = atom->angmom;
   double **torque = atom->torque;
   double *radius = atom->radius;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
   int *type = atom->type;
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
@@ -546,7 +543,7 @@ void PairLubricate::init_style()
   if (comm->ghost_velocity == 0)
     error->all(FLERR,"Pair lubricate requires ghost atoms store velocity");
 
-  int irequest = neighbor->request(this);
+  neighbor->request(this);
 
   // require that atom radii are identical within each type
   // require monodisperse system with same radii for all types

src/FLD/pair_lubricate_poly.cpp

@@ -65,13 +65,13 @@ PairLubricatePoly::PairLubricatePoly(LAMMPS *lmp) : PairLubricate(lmp)
 void PairLubricatePoly::compute(int eflag, int vflag)
 {
   int i,j,ii,jj,inum,jnum,itype,jtype;
-  double xtmp,ytmp,ztmp,delx,dely,delz,fpair,fx,fy,fz,tx,ty,tz;
+  double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
-  double rsq,r,h_sep,h_sepj,beta0,beta1,betaj,betaj1,radi,radj,tfmag;
+  double rsq,r,h_sep,beta0,beta1,radi,radj;
   double vr1,vr2,vr3,vnnr,vn1,vn2,vn3;
   double vt1,vt2,vt3,wt1,wt2,wt3,wdotn;
-  double inertia,inv_inertia,vRS0;
+  double vRS0;
   double vi[3],vj[3],wi[3],wj[3],xl[3],jl[3];
-  double a_sq,a_sh,a_pu,Fbmag,del,delmin,eta;
+  double a_sq,a_sh,a_pu;
   int *ilist,*jlist,*numneigh,**firstneigh;
   double lamda[3],vstream[3];
 
@@ -84,11 +84,8 @@ void PairLubricatePoly::compute(int eflag, int vflag)
   double **v = atom->v;
   double **f = atom->f;
   double **omega = atom->omega;
-  double **angmom = atom->angmom;
   double **torque = atom->torque;
   double *radius = atom->radius;
-  double *mass = atom->mass;
-  double *rmass = atom->rmass;
   int *type = atom->type;
   int nlocal = atom->nlocal;
   int newton_pair = force->newton_pair;
@@ -443,7 +440,6 @@ void PairLubricatePoly::init_style()
   // for pair hybrid, should limit test to types using the pair style
 
   double *radius = atom->radius;
-  int *type = atom->type;
   int nlocal = atom->nlocal;
 
   for (int i = 0; i < nlocal; i++)

src/GPU/pair_coul_long_gpu.cpp

@@ -190,7 +190,7 @@ void PairCoulLongGPU::cpu_compute(int start, int inum, int eflag,
   int i,j,ii,jj,jnum,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,ecoul,fpair;
   double fraction,table;
-  double r,r2inv,r6inv,forcecoul,factor_coul;
+  double r,r2inv,forcecoul,factor_coul;
   double grij,expm2,prefactor,t,erfc;
   int *jlist;
   double rsq;

src/GRANULAR/pair_gran_hooke_history.cpp

@@ -616,7 +616,7 @@ double PairGranHookeHistory::single(int i, int j, int itype, int jtype,
   double radi,radj,radsum;
   double r,rinv,rsqinv,delx,dely,delz;
   double vr1,vr2,vr3,vnnr,vn1,vn2,vn3,vt1,vt2,vt3,wr1,wr2,wr3;
-  double mi,mj,meff,damp,ccel,polyhertz;
+  double mi,mj,meff,damp,ccel;
   double vtr1,vtr2,vtr3,vrel,shrmag,rsht;
   double fs1,fs2,fs3,fs,fn;
 

src/KSPACE/msm.cpp

@@ -985,7 +985,6 @@ void MSM::set_grid_global()
 
   int flag = 0;
   int xlevels,ylevels,zlevels;
-  double k,r;
 
   while (!factorable(nx_max,flag,xlevels)) {
     double k = log(nx_max)/log(2.0);
@@ -1162,7 +1161,7 @@ void MSM::set_grid_local()
 
     // lengths of box and processor sub-domains
 
-    double *prd,*sublo,*subhi,*boxhi;
+    double *prd,*sublo,*subhi;
 
     if (!triclinic) {
       prd = domain->prd;
@@ -1546,7 +1545,7 @@ void MSM::direct(int n)
 
   int icx,icy,icz,ix,iy,iz,zk,zyk,k;
   int ii,jj,kk;
-  int imin,imax,jmin,jmax,kmin,kmax;
+  int imin,imax,jmin,jmax,kmax;
   double qtmp,qtmp2,gtmp;
   double esum,v0sum,v1sum,v2sum,v3sum,v4sum,v5sum;
   double **qk,**ek;
@@ -1560,10 +1559,8 @@ void MSM::direct(int n)
   for (icz = nzlo_in[n]; icz <= nzhi_in[n]; icz++) {
 
     if (domain->zperiodic) {
-      kmin = nzlo_direct;
       kmax = nzhi_direct;
     } else {
-      kmin = MAX(nzlo_direct,alpha[n] - icz);
       kmax = MIN(nzhi_direct,betaz[n] - icz);
     }
 
@@ -1759,7 +1756,7 @@ void MSM::direct_peratom(int n)
 
   int icx,icy,icz,ix,iy,iz,zk,zyk,k;
   int ii,jj,kk;
-  int imin,imax,jmin,jmax,kmin,kmax;
+  int imin,imax,jmin,jmax,kmax;
   double qtmp;
 
   int nx = nxhi_direct - nxlo_direct + 1;
@@ -1770,10 +1767,8 @@ void MSM::direct_peratom(int n)
   for (icz = nzlo_in[n]; icz <= nzhi_in[n]; icz++) {
 
     if (domain->zperiodic) {
-      kmin = nzlo_direct;
       kmax = nzhi_direct;
     } else {
-      kmin = MAX(nzlo_direct,alpha[n] - icz);
       kmax = MIN(nzhi_direct,betaz[n] - icz);
     }
 
@@ -1901,7 +1896,7 @@ void MSM::direct_top(int n)
 
   int icx,icy,icz,ix,iy,iz,zk,zyk,k;
   int ii,jj,kk;
-  int imin,imax,jmin,jmax,kmin,kmax;
+  int imin,imax,jmin,jmax,kmax;
   double qtmp,qtmp2,gtmp;
   double esum,v0sum,v1sum,v2sum,v3sum,v4sum,v5sum;
   double **qk,**ek;
@@ -1919,10 +1914,8 @@ void MSM::direct_top(int n)
   for (icz = nzlo_in[n]; icz <= nzhi_in[n]; icz++) {
 
     if (domain->zperiodic) {
-      kmin = 0;
       kmax = nz_msm[n]-1;
     } else {
-      kmin = alpha[n] - icz;
       kmax = betaz[n] - icz;
     }
 
@@ -2123,7 +2116,7 @@ void MSM::direct_peratom_top(int n)
 
   int icx,icy,icz,ix,iy,iz,zk,zyk,k;
   int ii,jj,kk;
-  int imin,imax,jmin,jmax,kmin,kmax;
+  int imin,imax,jmin,jmax,kmax;
   double qtmp;
 
   int nx_top = betax[n] - alpha[n];
@@ -2138,10 +2131,8 @@ void MSM::direct_peratom_top(int n)
   for (icz = nzlo_in[n]; icz <= nzhi_in[n]; icz++) {
 
     if (domain->zperiodic) {
-      kmin = 0;
       kmax = nz_msm[n]-1;
     } else {
-      kmin = alpha[n] - icz;
       kmax = betaz[n] - icz;
     }
 

src/KSPACE/pppm_disp.cpp

@@ -404,7 +404,7 @@ void PPPMDisp::init()
   
     // print stats
 
-    int ngrid_max,nfft_both_max,nbuf_max;
+    int ngrid_max,nfft_both_max;
     MPI_Allreduce(&ngrid,&ngrid_max,1,MPI_INT,MPI_MAX,world);
     MPI_Allreduce(&nfft_both,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
 
@@ -502,7 +502,7 @@ void PPPMDisp::init()
 
     // print stats
 
-    int ngrid_max,nfft_both_max,nbuf_max;
+    int ngrid_max,nfft_both_max;
     MPI_Allreduce(&ngrid_6,&ngrid_max,1,MPI_INT,MPI_MAX,world);
     MPI_Allreduce(&nfft_both_6,&nfft_both_max,1,MPI_INT,MPI_MAX,world);
 
@@ -2888,7 +2888,6 @@ double PPPMDisp::final_accuracy()
 
 void PPPMDisp::final_accuracy_6(double& acc, double& acc_real, double& acc_kspace)
 {
-  double df_rspace, df_kspace;
   double xprd = domain->xprd;
   double yprd = domain->yprd;
   double zprd = domain->zprd;
@@ -3050,12 +3049,10 @@ double PPPMDisp::compute_qopt_ad()
   double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz;
   double u2, sqk;
   double sum1,sum2,sum3,sum4,dot2;
-  double numerator;
 
   int nbx = 2;
   int nby = 2;
   int nbz = 2;
-  double form = 1.0;
 
   for (m = nzlo_fft; m <= nzhi_fft; m++) {
     mper = m - nz_pppm*(2*m/nz_pppm);
@@ -3070,7 +3067,6 @@ double PPPMDisp::compute_qopt_ad()
           pow(unitkz*mper,2.0);
 
         if (sqk != 0.0) {
-          numerator = form*12.5663706;
     
           sum1 = 0.0;
           sum2 = 0.0;
@@ -3120,7 +3116,7 @@ double PPPMDisp::compute_qopt_ad()
 double PPPMDisp::compute_qopt_6_ik()
 {
   double qopt = 0.0;
-  int k,l,m,n;
+  int k,l,m;
   double *prd;
 
   if (triclinic == 0) prd = domain->prd;
@@ -3148,7 +3144,6 @@ double PPPMDisp::compute_qopt_6_ik()
   int nby = 2;
   int nbz = 2;
 
-  n = 0;
   for (m = nzlo_fft_6; m <= nzhi_fft_6; m++) {
     mper = m - nz_pppm_6*(2*m/nz_pppm_6);
 
@@ -3343,9 +3338,6 @@ void PPPMDisp::calc_csum()
   //the following variables are needed to distinguish between arithmetic
   //  and geometric mixing
 
-  double mix1;    // scales 20/16 to 4
-  int mix2;       // shifts the value to the sigma^3 value
-  int mix3;       // shifts the value to the right atom type
   if (function[1]) {
     for (i = 1; i <= ntypes; i++)
       cii[i] = B[i]*B[i];

src/KSPACE/pppm_disp_tip4p.cpp

@@ -263,7 +263,7 @@ void PPPMDispTIP4P::fieldforce_c_ik()
 void PPPMDispTIP4P::fieldforce_c_ad()
 {
   int i,l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0,dx0,dy0,dz0;
+  FFT_SCALAR dx,dy,dz;
   FFT_SCALAR ekx,eky,ekz;
   double *xi;
   int iH1,iH2;
@@ -399,7 +399,6 @@ void PPPMDispTIP4P::fieldforce_c_peratom()
   // ek = 3 components of E-field on particle
   double *q = atom->q;
   double **x = atom->x;
-  double **f = atom->f;
 
   int *type = atom->type;
   int nlocal = atom->nlocal;

src/MC/fix_gcmc.cpp

@@ -278,7 +278,6 @@ void FixGCMC::init()
 
   if (molflag == 0 && atom->molecule_flag) {
     tagint *molecule = atom->molecule;
-    int *mask = atom->mask;
     int flag = 0;
     for (int i = 0; i < atom->nlocal; i++)
       if (type[i] == ngcmc_type)
@@ -326,8 +325,8 @@ void FixGCMC::init()
   if (molflag) {
     char **group_arg = new char*[3];
     // create unique group name for atoms to be rotated
-    int len = strlen(id) + 24;
+    int len = strlen(id) + 30;
-    group_arg[0] = new char[60];
+    group_arg[0] = new char[len];
     sprintf(group_arg[0],"FixGCMC:rotation_gas_atoms:%s",id);
     group_arg[1] = (char *) "molecule";
     char digits[12];
@@ -778,10 +777,6 @@ void FixGCMC::attempt_molecule_insertion()
 {
   ninsertion_attempts += 1.0;
 
-  double xprd = domain->xprd;
-  double yprd = domain->yprd;
-  double zprd = domain->zprd;
-
   double com_coord[3];
   if (regionflag) {
     int region_attempt = 0;
@@ -857,7 +852,6 @@ void FixGCMC::attempt_molecule_insertion()
     double **x = atom->x;
     double **v = atom->v;
     imageint *image = atom->image;
-    tagint *molecule = atom->molecule;
     tagint *tag = atom->tag;
     for (int i = 0; i < natoms_per_molecule; i++) {
       k += atom->avec->unpack_exchange(&model_atom_buf[k]);

src/RIGID/fix_rigid.cpp

@@ -669,12 +669,10 @@ void FixRigid::init()
 void FixRigid::setup(int vflag)
 {
   int i,n,ibody;
-  double massone,radone;
 
   // fcm = force on center-of-mass of each rigid body
 
   double **f = atom->f;
-  int *type = atom->type;
   int nlocal = atom->nlocal;
 
   for (ibody = 0; ibody < nbody; ibody++)
@@ -2032,7 +2030,7 @@ void FixRigid::setup_bodies_static()
 
 void FixRigid::setup_bodies_dynamic()
 {
-  int i,n,ibody;
+  int i,ibody;
   double massone,radone;
 
   // vcm = velocity of center-of-mass of each rigid body
@@ -2131,7 +2129,7 @@ void FixRigid::setup_bodies_dynamic()
 
 void FixRigid::readfile(int which, double *vec, double **array, int *inbody)
 {
-  int i,j,m,nchunk,id,eofflag;
+  int j,nchunk,id,eofflag;
   int nlines;
   FILE *fp;
   char *eof,*start,*next,*buf;

src/RIGID/fix_rigid_nh_small.cpp

@@ -306,11 +306,9 @@ void FixRigidNHSmall::setup(int vflag)
   // total translational and rotational degrees of freedom
   
   int k,ibody;
-  double *inertia;
 
   nf_t = nf_r = dimension * nlocal_body;
   for (ibody = 0; ibody < nlocal_body; ibody++) {
-    inertia = body[ibody].inertia;
     for (k = 0; k < domain->dimension; k++) 
       if (fabs(body[ibody].inertia[k]) < EPSILON) nf_r--;
   }
@@ -625,7 +623,7 @@ void FixRigidNHSmall::final_integrate()
 {
   int i,ibody;
   double tmp,scale_t[3],scale_r;
-  double dtfm,xy,xz,yz;
+  double dtfm;
   double mbody[3],tbody[3],fquat[4];
   double dtf2 = dtf * 2.0;
 
@@ -1001,11 +999,11 @@ void FixRigidNHSmall::nhc_press_integrate()
 
 double FixRigidNHSmall::compute_scalar()
 {
-  int i,k,ibody;
+  int i,k;
   double kt = boltz * t_target;
   double energy,ke_t,ke_q,tmp,Pkq[4];
   
-  double *vcm,*inertia,*quat;
+  double *vcm,*quat;
   
   // compute the kinetic parts of H_NVE in Kameraj et al (JCP 2005, pp 224114)
   

src/SHOCK/fix_msst.cpp

@@ -299,7 +299,6 @@ void FixMSST::init()
   double mass = 0.0;
   for (int i = 0; i < atom->nlocal; i++) mass += atom->mass[atom->type[i]];
   MPI_Allreduce(&mass,&total_mass,1,MPI_DOUBLE,MPI_SUM,world);
-  total_mass = total_mass;
 
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;

src/USER-LB/fix_lb_pc.cpp

@@ -68,7 +68,6 @@ FixLbPC::FixLbPC(LAMMPS *lmp, int narg, char **arg) :
 
   int *mask = atom->mask;
   int nlocal = atom->nlocal;
-  int print_warning = 0;
   for(int j=0; j<nlocal; j++){
     if((mask[j] & groupbit) && !(mask[j] & groupbit_lb_fluid))
       error->one(FLERR,"can only use the lb/pc fix for an atom if also using the lb/fluid fix for that atom");

src/USER-LB/fix_lb_rigid_pc_sphere.cpp

@@ -455,7 +455,7 @@ int FixLbRigidPCSphere::setmask()
 
 void FixLbRigidPCSphere::init()
 {
-  int i,itype,ibody;
+  int i,ibody;
 
   // warn if more than one rigid fix
 
@@ -649,7 +649,7 @@ void FixLbRigidPCSphere::init()
 void FixLbRigidPCSphere::setup(int vflag)
 {
   int i,n,ibody;
-  double massone,radone;
+  double massone;
   
   // vcm = velocity of center-of-mass of each rigid body
   // fcm = force on center-of-mass of each rigid body
@@ -663,7 +663,6 @@ void FixLbRigidPCSphere::setup(int vflag)
   int nlocal = atom->nlocal;
 
   imageint *image = atom->image;
-  int *periodicity = domain->periodicity;
 
   double unwrap[3];
   double dx,dy,dz;
@@ -761,12 +760,11 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 {
   double dtfm;
 
-  int i,n,ibody;
+  int i,ibody;
 
-  double massone,radone;
+  double massone;
   double **x = atom->x;
   double **v = atom->v;
-  double **f = atom->f;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
@@ -953,14 +951,12 @@ void FixLbRigidPCSphere::initial_integrate(int vflag)
 void FixLbRigidPCSphere::final_integrate()
 {
   int i,ibody;
-  double xy,xz,yz;
 
   // sum over atoms to get force and torque on rigid body
   double massone;
   imageint *image = atom->image;
   double **x = atom->x;
   double **f = atom->f;
-  double **v = atom->v;
   double *rmass = atom->rmass;
   double *mass = atom->mass;
   int *type = atom->type;
@@ -1565,7 +1561,7 @@ double FixLbRigidPCSphere::compute_array(int i, int j)
    int *mask = atom->mask;
    int nlocal = atom->nlocal;
    double **x = atom->x;
-   int i,j,k,p,m;
+   int i,k;
    int ix,iy,iz;
    int ixp,iyp,izp;
    double dx1,dy1,dz1;

src/USER-MISC/pair_cdeam.cpp

@@ -299,11 +299,11 @@ void PairCDEAM::compute(int eflag, int vflag)
                                 // Calculate derivative of h(x_i) polynomial function.
                                 h_prime_i = evalHprime(x_i);
                                 D_i = D_values[i] * h_prime_i / (2.0 * rho[i] * rho[i]);
-                        }
+                        } else if(cdeamVersion == 2) {
-                        else if(cdeamVersion == 2) {
                                 D_i = D_values[i];
+                        } else {
+                          ASSERT(false);
                         }
-                        else ASSERT(false);
                 }
 
                 for(jj = 0; jj < jnum; jj++) {
@@ -347,12 +347,11 @@ void PairCDEAM::compute(int eflag, int vflag)
                                                 // Calculate derivative of h(x_j) polynomial function.
                                                 double h_prime_j = evalHprime(x_j);
                                                 D_j = D_values[j] * h_prime_j / (2.0 * rho[j] * rho[j]);
-                                        }
+                                        } else if(cdeamVersion == 2) {
-                                        else if(cdeamVersion == 2) {
                                                 D_j = D_values[j];
+                                        } else {
+                                          ASSERT(false);
                                         }
-                                        else ASSERT(false);
-
                                         double t2 = -rhoB[j];
                                         if(itype == speciesB) t2 += rho[j];
                                         fpair += D_j * rhoip * t2;
@@ -372,8 +371,7 @@ void PairCDEAM::compute(int eflag, int vflag)
                                 if(itype == jtype || x_i == -1.0 || x_j == -1.0) {
                                         // Case of no concentration dependence.
                                         fpair += phip;
-                                }
+                                } else {
-                                else {
                                         // We have a concentration dependence for the i-j interaction.
                                         double h=0.0;
                                         if(cdeamVersion == 1) {
@@ -382,14 +380,14 @@ void PairCDEAM::compute(int eflag, int vflag)
                                                 // Calculate h(x_j) polynomial function.
                                                 double h_j = evalH(x_j);
                                                 h = 0.5 * (h_i + h_j);
-                                        }
+                                        } else if(cdeamVersion == 2) {
-                                        else if(cdeamVersion == 2) {
                                                 // Average concentration.
                                                 double x_ij = 0.5 * (x_i + x_j);
                                                 // Calculate h(x_ij) polynomial function.
                                                 h = evalH(x_ij);
+                                        } else {
+                                          ASSERT(false);
                                         }
-                                        else ASSERT(false);
                                         fpair += h * phip;
                                         phi *= h;
                                 }
@@ -556,8 +554,9 @@ void PairCDEAM::unpack_comm(int n, int first, double *buf)
                                 rho[i] = buf[m++];
                                 rhoB[i] = buf[m++];
                         }
+                } else {
+                  ASSERT(false);
                 }
-                else ASSERT(false);
         }
         else if(communicationStage == 4) {
                 for(i = first; i < last; i++) {
@@ -616,15 +615,15 @@ void PairCDEAM::unpack_reverse_comm(int n, int *list, double *buf)
                                 rhoB[j] += buf[m++];
                                 D_values[j] += buf[m++];
                         }
-                }
+                } else if(cdeamVersion == 2) {
-                else if(cdeamVersion == 2) {
                         for(i = 0; i < n; i++) {
                                 j = list[i];
                                 rho[j] += buf[m++];
                                 rhoB[j] += buf[m++];
                         }
+                } else {
+                  ASSERT(false);
                 }
-                else ASSERT(false);
         }
         else if(communicationStage == 3) {
                 for(i = 0; i < n; i++) {

src/USER-MISC/pair_edip.cpp

@@ -91,7 +91,7 @@ PairEDIP::~PairEDIP()
 void PairEDIP::compute(int eflag, int vflag)
 {
   int i,j,k,ii,inum,jnum;
-  int itype,jtype,ktype,ijparam,ikparam,ijkparam;
+  int itype,jtype,ktype,ijparam,ikparam;
   double xtmp,ytmp,ztmp,evdwl;
   int *ilist,*jlist,*numneigh,**firstneigh;
   register int preForceCoord_counter;
@@ -127,7 +127,6 @@ void PairEDIP::compute(int eflag, int vflag)
   double exp3B_ik;
   double exp3BDerived_ik;
   double qFunction;
-  double qFunctionDerived;
   double tauFunction;
   double tauFunctionDerived;
   double expMinusBetaZeta_iZeta_i;
@@ -290,8 +289,6 @@ void PairEDIP::compute(int eflag, int vflag)
     tauFunctionDerived = interpolY1 + (interpolY2 - interpolY1) *
       (interpolTMP-interpolIDX);
 
-    qFunctionDerived = -mu * qFunction;
-
     forceModCoord_factor = 2.0 * beta * zeta_i * expMinusBetaZeta_iZeta_i;
 
     forceModCoord = 0.0;
@@ -365,7 +362,6 @@ void PairEDIP::compute(int eflag, int vflag)
           k &= NEIGHMASK;
           ktype = map[type[k]];
           ikparam = elem2param[itype][ktype][ktype];
-          ijkparam = elem2param[itype][jtype][ktype];
 
           dr_ik[0] = x[k][0] - xtmp;
           dr_ik[1] = x[k][1] - ytmp;
@@ -639,7 +635,6 @@ void PairEDIP::initGrids(void)
   int numGridPointsNotOneCutoffFunction;
   int numGridPointsCutoffFunction;
   int numGridPointsR;
-  int numGridPointsRTotal;
   int numGridPointsQFunctionGrid;
   int numGridPointsExpMinusBetaZeta_iZeta_i;
   int numGridPointsTauFunctionGrid;
@@ -737,7 +732,6 @@ void PairEDIP::initGrids(void)
 
   numGridPointsR = (int)
     ((cutoffA + leftLimitToZero - GRIDSTART) * GRIDDENSITY);
-  numGridPointsRTotal = numGridPointsR + 2;
 
   r = GRIDSTART;
   deltaArgumentR = 1.0 / GRIDDENSITY;

src/USER-OMP/pair_nm_cut_coul_long_omp.cpp

@@ -84,13 +84,13 @@ void PairNMCutCoulLongOMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
 void PairNMCutCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
 {
-  int i,j,ii,jj,jnum,jtype,itable;
+  int j,ii,jj,jnum,jtype,itable;
   double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
   double fraction,table;
-  double r,rsq,rinv,r2inv,factor_coul,factor_lj;
+  double r,rsq,r2inv,factor_coul,factor_lj;
   double forcecoul,forcenm,rminv,rninv;
   double grij,expm2,prefactor,t,erfc;
-  int *ilist,*jlist,*numneigh,**firstneigh;
+  int *ilist,*numneigh,**firstneigh;
 
   evdwl = ecoul = 0.0;
 

src/USER-OMP/pppm_disp_tip4p_omp.cpp

@@ -775,7 +775,6 @@ void PPPMDispTIP4POMP::make_rho_a()
 
 void PPPMDispTIP4POMP::fieldforce_c_ik()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -806,7 +805,7 @@ void PPPMDispTIP4POMP::fieldforce_c_ik()
     FFT_SCALAR x0,y0,z0,ekx,eky,ekz;
     int i,ifrom,ito,tid,iH1,iH2,l,m,n,mx,my,mz;
 
-    loop_setup_thr(ifrom,ito,tid,nlocal,nthreads);
+    loop_setup_thr(ifrom,ito,tid,nlocal,comm->nthreads);
 
     // get per thread data
     ThrData *thr = fix->get_thr(tid);
@@ -879,7 +878,6 @@ void PPPMDispTIP4POMP::fieldforce_c_ik()
 
 void PPPMDispTIP4POMP::fieldforce_c_ad()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -916,7 +914,7 @@ void PPPMDispTIP4POMP::fieldforce_c_ad()
     FFT_SCALAR ekx,eky,ekz;
     int i,ifrom,ito,tid,iH1,iH2,l,m,n,mx,my,mz;
 
-    loop_setup_thr(ifrom,ito,tid,nlocal,nthreads);
+    loop_setup_thr(ifrom,ito,tid,nlocal,comm->nthreads);
 
     // get per thread data
     ThrData *thr = fix->get_thr(tid);
@@ -1008,7 +1006,6 @@ void PPPMDispTIP4POMP::fieldforce_c_ad()
 
 void PPPMDispTIP4POMP::fieldforce_g_ik()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1031,7 +1028,7 @@ void PPPMDispTIP4POMP::fieldforce_g_ik()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else
@@ -1097,7 +1094,6 @@ void PPPMDispTIP4POMP::fieldforce_g_ik()
 
 void PPPMDispTIP4POMP::fieldforce_g_ad()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1133,7 +1129,7 @@ void PPPMDispTIP4POMP::fieldforce_g_ad()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else
@@ -1147,7 +1143,7 @@ void PPPMDispTIP4POMP::fieldforce_g_ad()
     FFT_SCALAR * const * const dr1d = static_cast<FFT_SCALAR **>(thr->get_drho1d_6());
 
     int l,m,n,nx,ny,nz,mx,my,mz;
-    FFT_SCALAR dx,dy,dz,x0,y0,z0;
+    FFT_SCALAR dx,dy,dz;
     FFT_SCALAR ekx,eky,ekz;
     int type;
     double lj;
@@ -1219,7 +1215,6 @@ void PPPMDispTIP4POMP::fieldforce_g_ad()
 
 void PPPMDispTIP4POMP::fieldforce_g_peratom()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1241,7 +1236,7 @@ void PPPMDispTIP4POMP::fieldforce_g_peratom()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else
@@ -1252,7 +1247,7 @@ void PPPMDispTIP4POMP::fieldforce_g_peratom()
     ThrData *thr = fix->get_thr(tid);
     FFT_SCALAR * const * const r1d =  static_cast<FFT_SCALAR **>(thr->get_rho1d_6());
 
-    int i,l,m,n,nx,ny,nz,mx,my,mz;
+    int l,m,n,nx,ny,nz,mx,my,mz;
     FFT_SCALAR dx,dy,dz,x0,y0,z0;
     FFT_SCALAR u,v0,v1,v2,v3,v4,v5;
     int type;
@@ -1318,7 +1313,6 @@ void PPPMDispTIP4POMP::fieldforce_g_peratom()
 
 void PPPMDispTIP4POMP::fieldforce_a_ik()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1332,7 +1326,6 @@ void PPPMDispTIP4POMP::fieldforce_a_ik()
   // ek = 3 components of E-field on particle
 
   const double * const * const x = atom->x;
-  const double qqrd2e = force->qqrd2e;
 
 #if defined(_OPENMP)
 #pragma omp parallel default(none)
@@ -1342,7 +1335,7 @@ void PPPMDispTIP4POMP::fieldforce_a_ik()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else
@@ -1440,7 +1433,6 @@ void PPPMDispTIP4POMP::fieldforce_a_ik()
 
 void PPPMDispTIP4POMP::fieldforce_a_ad()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1476,7 +1468,7 @@ void PPPMDispTIP4POMP::fieldforce_a_ad()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else
@@ -1629,7 +1621,6 @@ void PPPMDispTIP4POMP::fieldforce_a_ad()
 
 void PPPMDispTIP4POMP::fieldforce_a_peratom()
 {
-  const int nthreads = comm->nthreads;
   const int nlocal = atom->nlocal;
 
   // no local atoms => nothing to do
@@ -1651,7 +1642,7 @@ void PPPMDispTIP4POMP::fieldforce_a_peratom()
     // each thread works on a fixed chunk of atoms.
     const int tid = omp_get_thread_num();
     const int inum = nlocal;
-    const int idelta = 1 + inum/nthreads;
+    const int idelta = 1 + inum/comm->nthreads;
     const int ifrom = tid*idelta;
     const int ito = ((ifrom + idelta) > inum) ? inum : ifrom + idelta;
 #else

src/VORONOI/compute_voronoi_atom.cpp

@@ -170,8 +170,7 @@ void ComputeVoronoi::compute_peratom()
   // decide between occupation or per-frame tesselation modes
   if (occupation) {
     // build cells only once
-    int i, j, 
+    int i, nall = nlocal + atom->nghost;
-        nall = nlocal + atom->nghost;
     if (con_mono==NULL && con_poly==NULL) {
       // generate the voronoi cell network for the initial structure
       buildCells();
@@ -205,7 +204,7 @@ void ComputeVoronoi::compute_peratom()
 
 void ComputeVoronoi::buildCells()
 {
-  int i, j;
+  int i;
   const double e = 0.01;
   int nlocal = atom->nlocal;
 
@@ -219,7 +218,7 @@ void ComputeVoronoi::buildCells()
   }
 
   double *sublo = domain->sublo, *sublo_lamda = domain->sublo_lamda, *boxlo = domain->boxlo;
-  double *subhi = domain->subhi, *subhi_lamda = domain->subhi_lamda, *boxhi = domain->boxhi;
+  double *subhi = domain->subhi, *subhi_lamda = domain->subhi_lamda;
   double *cut = comm->cutghost;
   double sublo_bound[3], subhi_bound[3], cut_bound[3];
   double **x = atom->x;
@@ -229,7 +228,7 @@ void ComputeVoronoi::buildCells()
     // triclinic box: embed parallelepiped into orthogonal voro++ domain
 
     // cutghost is in lamda coordinates for triclinic boxes, use subxx_lamda
-    double *h = domain->h, cuttri[3];
+    double *h = domain->h;
     sublo_bound[0] = h[0]*sublo_lamda[0] + h[5]*sublo_lamda[1] + h[4]*sublo_lamda[2] + boxlo[0];
     sublo_bound[1] = h[1]*sublo_lamda[1] + h[3]*sublo_lamda[2] + boxlo[1];
     sublo_bound[2] = h[2]*sublo_lamda[2] + boxlo[2];

src/write_dump.cpp

@@ -72,6 +72,9 @@ void WriteDump::command(int narg, char **arg)
   if (strcmp(arg[1],"image") == 0) 
     ((DumpImage *) dump)->multifile_override = 1;
 
+  if (strcmp(arg[1],"cfg") == 0)
+    ((DumpCFG *) dump)->multifile_override = 1;
+
   dump->init();
   dump->write();