diff --git a/src/DIPOLE/pair_lj_long_dipole_long.cpp b/src/DIPOLE/pair_lj_long_dipole_long.cpp
index 383e3814cf9bc859a0022b4f4edcfd4d5d97f2a0..b476cfceee740fda78bc22f67a5a7fbd9f40ad82 100755
--- a/src/DIPOLE/pair_lj_long_dipole_long.cpp
+++ b/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),
- order6 = ewald_order&(1<<6);
+ int order3 = ewald_order&(1<<3), 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;
diff --git a/src/FLD/pair_lubricate.cpp b/src/FLD/pair_lubricate.cpp
index ce6c00c55a1a96f26ab38b5fbf0cfadbf70bb8e3..0f7880dd7c2212aab33de62d0eb7aaca0ffba58d 100755
--- a/src/FLD/pair_lubricate.cpp
+++ b/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 rsq,r,h_sep,radi,tfmag;
+ double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
+ 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
diff --git a/src/FLD/pair_lubricate_poly.cpp b/src/FLD/pair_lubricate_poly.cpp
index 5f368f47865b5cf2c59130266b265b5faafa4d3e..5d1b5b8da033a3fdf9465aa2762d4ae9dc3e8360 100644
--- a/src/FLD/pair_lubricate_poly.cpp
+++ b/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 rsq,r,h_sep,h_sepj,beta0,beta1,betaj,betaj1,radi,radj,tfmag;
+ double xtmp,ytmp,ztmp,delx,dely,delz,fx,fy,fz,tx,ty,tz;
+ 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++)
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 62264f62cd3cc4d786d549aeda26a71507ecf9f8..5d9cdbc371065f142f9bb4940ca71b46633217ca 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/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;
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index a6312808bff034c005a3e1ccbcbc7695fe499368..3cb864779f564e76944c9703d4f827c7e07d3b16 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/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;
diff --git a/src/KSPACE/msm.cpp b/src/KSPACE/msm.cpp
index 523916519c414fc9e97066052f154a7d44b91b44..6ce6d69cfed5534475d010b521bcae8a7f52c6fc 100644
--- a/src/KSPACE/msm.cpp
+++ b/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;
}
diff --git a/src/KSPACE/pppm_disp.cpp b/src/KSPACE/pppm_disp.cpp
index a3bb9adf22c5641abe06e3e4395c98d304e8fedf..dcf80da2d5ef6bafbe60b811c0b8aa3a39e06371 100755
--- a/src/KSPACE/pppm_disp.cpp
+++ b/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];
diff --git a/src/KSPACE/pppm_disp_tip4p.cpp b/src/KSPACE/pppm_disp_tip4p.cpp
index 6967f795ab3a3559717c5c7b86aa9210dae0ddae..0875c881d6b3c2d1366c04bd0f3a1d902ba0eff4 100755
--- a/src/KSPACE/pppm_disp_tip4p.cpp
+++ b/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;
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 03953ed10ecc99b87f7ce0fd3392015cf0956ddb..e95596ec65e8cca2393e4f93f2f19ae1c2383202 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/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;
- group_arg[0] = new char[60];
+ int len = strlen(id) + 30;
+ 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]);
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index c79fa2359e8475ebadcd40721239c86c255b7158..8f965ffc2da2448f03424a3b49e90b0c37fe3a6d 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/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;
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index 29223847c6d1cf32c56b75bf3f3eeaebeb2a202d..342b4dc50eb1760095aea0821564f3fce344a66d 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/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)
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index db2a84c97bede66196d05b23f725539b5b706b65..3b15570bd27a520182fa8b6321b75ec53ea3ea06 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/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;
diff --git a/src/USER-LB/fix_lb_pc.cpp b/src/USER-LB/fix_lb_pc.cpp
index abd61a8f883f189ae23c20292e25ceee6c4fcf3a..c8c518f0390b3aae98db98b6df4cce6f479b1d61 100755
--- a/src/USER-LB/fix_lb_pc.cpp
+++ b/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");
diff --git a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp b/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
index abc104cb1f3df1681e02353f61ebbe1e0242409a..c031d1b7827687e556bec13ee28505fa53b10fd3 100755
--- a/src/USER-LB/fix_lb_rigid_pc_sphere.cpp
+++ b/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;
diff --git a/src/USER-MISC/pair_cdeam.cpp b/src/USER-MISC/pair_cdeam.cpp
index cbb8e23f7cd88731844f7cb8b0db18b9ae46a98e..dbfbac82350c0380555376afd6fb6302c2b9990a 100644
--- a/src/USER-MISC/pair_cdeam.cpp
+++ b/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++) {
diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp
index bb4d67015b3377161010a0d19421f10f0f492059..e9a83ededc4127b437cf5e3a170ada8d0c269743 100755
--- a/src/USER-MISC/pair_edip.cpp
+++ b/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;
diff --git a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp b/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp
index 39b2936a6e31715f464926f72cc2433272ba8c99..b1986936803810f44d636426aad1380f08db8c2a 100644
--- a/src/USER-OMP/pair_nm_cut_coul_long_omp.cpp
+++ b/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;
diff --git a/src/USER-OMP/pppm_disp_tip4p_omp.cpp b/src/USER-OMP/pppm_disp_tip4p_omp.cpp
index a07e3d8fee35b3b553c2989d70aee9d9a8510cde..341a6c5e76ecbac450530e7f11e08d48b7414599 100644
--- a/src/USER-OMP/pppm_disp_tip4p_omp.cpp
+++ b/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
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index 535532d0c83bd8ec6b650f0f74ae1f5b1b5a48db..5938626c3740a69f27cccce209c278b0409a9070 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/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,
- nall = nlocal + atom->nghost;
+ int i, 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];
diff --git a/src/write_dump.cpp b/src/write_dump.cpp
index 35a7072abdf52c8ed913b1ff79b55c6c9263bd88..5a96e002423445579f39aa59632cbb38d656589d 100644
--- a/src/write_dump.cpp
+++ b/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();