diff --git a/src/KSPACE/ewald_dipole.cpp b/src/KSPACE/ewald_dipole.cpp index c3442beef5..cce63f2b6f 100644 --- a/src/KSPACE/ewald_dipole.cpp +++ b/src/KSPACE/ewald_dipole.cpp @@ -410,7 +410,7 @@ void EwaldDipole::compute(int eflag, int vflag) int kx,ky,kz; double cypz,sypz,exprl,expim; - double partial,partial2,partial_peratom; + double partial,partial_peratom; double vcik[6]; double mudotk; @@ -503,7 +503,7 @@ void EwaldDipole::compute(int eflag, int vflag) // global virial if (vflag_global) { - double uk, vk; + double uk; for (k = 0; k < kcount; k++) { uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]); for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] - vc[k][j]; @@ -777,12 +777,10 @@ void EwaldDipole::slabcorr() { // compute local contribution to global dipole moment - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - double dipole = 0.0; double **mu = atom->mu; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; // sum local contributions to get global dipole moment diff --git a/src/KSPACE/ewald_dipole_spin.cpp b/src/KSPACE/ewald_dipole_spin.cpp index e7d67680a1..43fbd0a01b 100644 --- a/src/KSPACE/ewald_dipole_spin.cpp +++ b/src/KSPACE/ewald_dipole_spin.cpp @@ -482,7 +482,7 @@ void EwaldDipoleSpin::compute(int eflag, int vflag) // global virial if (vflag_global) { - double uk, vk; + double uk; for (k = 0; k < kcount; k++) { uk = ug[k] * (sfacrl_all[k]*sfacrl_all[k] + sfacim_all[k]*sfacim_all[k]); for (j = 0; j < 6; j++) virial[j] += uk*vg[k][j] - vc[k][j]; @@ -763,13 +763,11 @@ void EwaldDipoleSpin::slabcorr() { // compute local contribution to global dipole/spin moment - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - double spin = 0.0; double **sp = atom->sp; - double spx,spy,spz; + double spz; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { spz = sp[i][2]*sp[i][3]; spin += spz; diff --git a/src/KSPACE/pppm_dipole.cpp b/src/KSPACE/pppm_dipole.cpp index 0eb761d9be..eb5eab42da 100644 --- a/src/KSPACE/pppm_dipole.cpp +++ b/src/KSPACE/pppm_dipole.cpp @@ -534,10 +534,8 @@ void PPPMDipole::compute(int eflag, int vflag) // energy includes self-energy correction if (evflag_atom) { - double *q = atom->q; double **mu = atom->mu; int nlocal = atom->nlocal; - int ntotal = nlocal; if (eflag_atom) { for (i = 0; i < nlocal; i++) { @@ -926,11 +924,10 @@ double PPPMDipole::compute_qopt_dipole() const double unitkz = (MY_2PI/zprd_slab); double snx,sny,snz; - double cnx,cny,cnz; double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz; double sum1,sum2,dot1,dot2; - double numerator,denominator; - double u1,u2,u3,sqk; + double denominator; + double u1,sqk; int k,l,m,nx,ny,nz,kper,lper,mper; @@ -943,22 +940,18 @@ double PPPMDipole::compute_qopt_dipole() for (m = nzlo_fft; m <= nzhi_fft; m++) { mper = m - nz_pppm*(2*m/nz_pppm); snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm)); - cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm); for (l = nylo_fft; l <= nyhi_fft; l++) { lper = l - ny_pppm*(2*l/ny_pppm); sny = square(sin(0.5*unitky*lper*yprd/ny_pppm)); - cny = cos(0.5*unitky*lper*yprd/ny_pppm); for (k = nxlo_fft; k <= nxhi_fft; k++) { kper = k - nx_pppm*(2*k/nx_pppm); snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm)); - cnx = cos(0.5*unitkx*kper*xprd/nx_pppm); sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper); if (sqk != 0.0) { - numerator = MY_4PI/sqk; denominator = gf_denom(snx,sny,snz); sum1 = 0.0; sum2 = 0.0; @@ -1021,10 +1014,9 @@ void PPPMDipole::compute_gf_dipole() const double unitkz = (MY_2PI/zprd_slab); double snx,sny,snz; - double cnx,cny,cnz; double argx,argy,argz,wx,wy,wz,sx,sy,sz,qx,qy,qz; double sum1,dot1,dot2; - double numerator,denominator; + double denominator; double sqk; int k,l,m,n,nx,ny,nz,kper,lper,mper; @@ -1044,17 +1036,14 @@ void PPPMDipole::compute_gf_dipole() for (m = nzlo_fft; m <= nzhi_fft; m++) { mper = m - nz_pppm*(2*m/nz_pppm); snz = square(sin(0.5*unitkz*mper*zprd_slab/nz_pppm)); - cnz = cos(0.5*unitkz*mper*zprd_slab/nz_pppm); for (l = nylo_fft; l <= nyhi_fft; l++) { lper = l - ny_pppm*(2*l/ny_pppm); sny = square(sin(0.5*unitky*lper*yprd/ny_pppm)); - cny = cos(0.5*unitky*lper*yprd/ny_pppm); for (k = nxlo_fft; k <= nxhi_fft; k++) { kper = k - nx_pppm*(2*k/nx_pppm); snx = square(sin(0.5*unitkx*kper*xprd/nx_pppm)); - cnx = cos(0.5*unitkx*kper*xprd/nx_pppm); sqk = square(unitkx*kper) + square(unitky*lper) + square(unitkz*mper); @@ -2389,12 +2378,10 @@ void PPPMDipole::slabcorr() { // compute local contribution to global dipole moment - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - double dipole = 0.0; double **mu = atom->mu; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) dipole += mu[i][2]; // sum local contributions to get global dipole moment diff --git a/src/KSPACE/pppm_dipole_spin.cpp b/src/KSPACE/pppm_dipole_spin.cpp index 9e9f07322c..c53ac56ef7 100644 --- a/src/KSPACE/pppm_dipole_spin.cpp +++ b/src/KSPACE/pppm_dipole_spin.cpp @@ -663,13 +663,11 @@ void PPPMDipoleSpin::slabcorr() { // compute local contribution to global spin moment - double **x = atom->x; - double zprd = domain->zprd; - int nlocal = atom->nlocal; - double spin = 0.0; double **sp = atom->sp; - double spx,spy,spz; + double spz; + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { spz = sp[i][2]*sp[i][3]; spin += spz; diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp index a14084b9ca..f1c2e9ba3a 100644 --- a/src/USER-MISC/compute_hma.cpp +++ b/src/USER-MISC/compute_hma.cpp @@ -214,7 +214,7 @@ void ComputeHMA::init() { neighbor->requests[irequest]->occasional = 1; } -void ComputeHMA::init_list(int id, NeighList *ptr) +void ComputeHMA::init_list(int /* id */, NeighList *ptr) { list = ptr; } @@ -318,11 +318,9 @@ void ComputeHMA::compute_vector() double phiSum = 0.0; if (computeCv>-1) { comm->forward_comm_compute(this); - int *type = atom->type; double** cutsq = force->pair->cutsq; if (force->pair) { double **x = atom->x; - double **f = atom->f; int *type = atom->type; int nlocal = atom->nlocal; double *special_lj = force->special_lj; @@ -459,16 +457,8 @@ double ComputeHMA::virial_compute(int n) /* ---------------------------------------------------------------------- */ int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) + int /* pbc_flag */, int * /* pbc */) { - double **xoriginal = fix->astore; - imageint *image = atom->image; - double **x = atom->x; - double *h = domain->h; - double xprd = domain->xprd; - double yprd = domain->yprd; - double zprd = domain->zprd; - int m = 0; for (int ii = 0; ii < n; ii++) { int i = list[ii]; @@ -483,7 +473,6 @@ int ComputeHMA::pack_forward_comm(int n, int *list, double *buf, void ComputeHMA::unpack_forward_comm(int n, int first, double *buf) { - double **xoriginal = fix->astore; int i,m,last; m = 0; diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index c34a7494d9..a3d7979a56 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -2827,7 +2827,7 @@ void FixBondReact::read(int myrxn) // loop over sections of superimpose file - int equivflag = 0, edgeflag = 0, bondflag = 0, customedgesflag = 0; + int equivflag = 0, bondflag = 0, customedgesflag = 0; while (strlen(keyword)) { if (strcmp(keyword,"BondingIDs") == 0) { bondflag = 1; @@ -2836,7 +2836,6 @@ void FixBondReact::read(int myrxn) readline(line); sscanf(line,"%d",&jbonding[myrxn]); } else if (strcmp(keyword,"EdgeIDs") == 0) { - edgeflag = 1; EdgeIDs(line, myrxn); } else if (strcmp(keyword,"Equivalences") == 0) { equivflag = 1; diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index 4741263603..e09287ae23 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -446,9 +446,9 @@ void PairILPGrapheneHBN::compute(int eflag, int vflag) van der Waals forces and energy ------------------------------------------------------------------------- */ -void PairILPGrapheneHBN::calc_FvdW(int eflag, int vflag) +void PairILPGrapheneHBN::calc_FvdW(int eflag, int /* vflag */) { - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + int i,j,ii,jj,inum,jnum,itype,jtype; tagint itag,jtag; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vilp,TSvdw,TSvdw2inv,fsum; @@ -544,15 +544,15 @@ void PairILPGrapheneHBN::calc_FvdW(int eflag, int vflag) Repulsive forces and energy ------------------------------------------------------------------------- */ -void PairILPGrapheneHBN::calc_FRep(int eflag, int vflag) +void PairILPGrapheneHBN::calc_FRep(int eflag, int /* vflag */) { int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; double prodnorm1,fkcx,fkcy,fkcz; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; - double rsq,r,Rcut,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vilp; - double frho1,TSvdw,TSvdw2inv,Erep,fsum,rdsq1; + double rsq,r,Rcut,rhosq1,exp0,exp1,Tap,dTap,Vilp; + double frho1,Erep,fsum,rdsq1; int *ilist,*jlist,*numneigh,**firstneigh; - int *ILP_neighs_i,*ILP_neighs_j; + int *ILP_neighs_i; evdwl = 0.0; diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index 7bfbedfa1c..88ab66e372 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -448,9 +448,9 @@ void PairKolmogorovCrespiFull::compute(int eflag, int vflag) van der Waals forces and energy ------------------------------------------------------------------------- */ -void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int vflag) +void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int /* vflag */) { - int i,j,ii,jj,inum,jnum,itype,jtype,k,l,kk,ll; + int i,j,ii,jj,inum,jnum,itype,jtype; tagint itag,jtag; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; double rsq,r,Rcut,r2inv,r6inv,r8inv,Tap,dTap,Vkc,fsum; @@ -544,15 +544,15 @@ void PairKolmogorovCrespiFull::calc_FvdW(int eflag, int vflag) Repulsive forces and energy ------------------------------------------------------------------------- */ -void PairKolmogorovCrespiFull::calc_FRep(int eflag, int vflag) +void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */) { int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; double prodnorm1,fkcx,fkcy,fkcz; double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; - double rsq,r,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vkc; + double rsq,r,rhosq1,exp0,exp1,r2inv,r6inv,Tap,dTap,Vkc; double frho_ij,sumC1,sumC11,sumCff,fsum,rho_ij; int *ilist,*jlist,*numneigh,**firstneigh; - int *KC_neighs_i,*KC_neighs_j; + int *KC_neighs_i; evdwl = 0.0; @@ -608,7 +608,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int vflag) r = sqrt(rsq); r2inv = 1.0/rsq; r6inv = r2inv*r2inv*r2inv; - r8inv = r2inv*r6inv; + // turn on/off taper function if (tap_flag) { Tap = calc_Tap(r,sqrt(cutsq[itype][jtype])); diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp index 9057b061b0..950b07945d 100644 --- a/src/USER-MISC/pair_local_density.cpp +++ b/src/USER-MISC/pair_local_density.cpp @@ -374,7 +374,7 @@ void PairLocalDensity::allocate() global settings ------------------------------------------------------------------------- */ -void PairLocalDensity::settings(int narg, char **arg) +void PairLocalDensity::settings(int narg, char ** /* arg */) { if (narg > 0) error->all(FLERR,"Illegal pair_style command"); } @@ -438,7 +438,7 @@ void PairLocalDensity::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairLocalDensity::init_one(int i, int j) +double PairLocalDensity::init_one(int /* i */, int /* j */) { // single global cutoff = max of all uppercuts read in from LD file @@ -457,9 +457,9 @@ double PairLocalDensity::init_one(int i, int j) of the LD potential without doing an actual MD run ---------------------------------------------------------------------------*/ -double PairLocalDensity::single(int i, int j, int itype, int jtype, double rsq, - double factor_coul, double factor_lj, - double &fforce) +double PairLocalDensity::single(int /* i */, int /* j */, int itype, int jtype, + double rsq, double /* factor_coul */, + double /* factor_lj */, double &fforce) { int m, k, index; double rsqinv, p, uLD; @@ -816,7 +816,8 @@ void PairLocalDensity::parse_file(char *filename) { communication routines ------------------------------------------------------------------------- */ -int PairLocalDensity::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { +int PairLocalDensity::pack_comm(int n, int *list, double *buf, + int /* pbc_flag */, int * /* pbc */) { int i,j,k; int m; diff --git a/src/USER-OMP/reaxc_init_md_omp.cpp b/src/USER-OMP/reaxc_init_md_omp.cpp index 9d40479ddf..3a79c414fd 100644 --- a/src/USER-OMP/reaxc_init_md_omp.cpp +++ b/src/USER-OMP/reaxc_init_md_omp.cpp @@ -51,13 +51,11 @@ int Init_ListsOMP( reax_system *system, control_params *control, { int i, total_hbonds, total_bonds, bond_cap, num_3body, cap_3body, Htop; int *hb_top, *bond_top; - MPI_Comm comm; int mincap = system->mincap; double safezone = system->safezone; double saferzone = system->saferzone; - comm = mpi_data->world; bond_top = (int*) calloc( system->total_cap, sizeof(int) ); hb_top = (int*) calloc( system->local_cap, sizeof(int) ); Estimate_Storages( system, control, lists, diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp index 3c619b6c95..0ed06e94da 100644 --- a/src/pair_hybrid.cpp +++ b/src/pair_hybrid.cpp @@ -766,7 +766,6 @@ double PairHybrid::single(int i, int j, int itype, int jtype, double fone; fforce = 0.0; double esum = 0.0; - int n = 0; for (int m = 0; m < nmap[itype][jtype]; m++) { if (rsq < styles[map[itype][jtype][m]]->cutsq[itype][jtype]) { diff --git a/src/update.cpp b/src/update.cpp index 68a6a1a057..c82e2bcf96 100644 --- a/src/update.cpp +++ b/src/update.cpp @@ -404,7 +404,7 @@ void Update::create_minimize(int narg, char **arg, int trysuffix) create the Minimize style, first with suffix appended ------------------------------------------------------------------------- */ -void Update::new_minimize(char *style, int narg, char **arg, +void Update::new_minimize(char *style, int /* narg */, char ** /* arg */, int trysuffix, int &sflag) { if (trysuffix && lmp->suffix_enable) {