Merge pull request #362 from ibaned/warnings2

fix Kokkos+kspace warnings

src/KOKKOS/pair_coul_long_kokkos.h

@@ -45,7 +45,9 @@ class PairCoulLongKokkos : public PairCoulLong {
   double init_one(int, int);
 
   struct params_coul{
+    KOKKOS_INLINE_FUNCTION
     params_coul(){cut_coulsq=0;};
+    KOKKOS_INLINE_FUNCTION
     params_coul(int i){cut_coulsq=0;};
     F_FLOAT cut_coulsq;
   };

src/KOKKOS/pppm_kokkos.cpp

@@ -374,7 +374,6 @@ void PPPMKokkos<DeviceType>::setup()
       error->all(FLERR,"Incorrect boundaries with slab PPPM");
   }
 
-  int i,j,k,n;
   double *prd;
 
   // volume-dependent factors
@@ -417,10 +416,6 @@ void PPPMKokkos<DeviceType>::setup()
   DeviceType::fence();
   copymode = 0;
 
-  // virial coefficients
-
-  double sqk,vterm;
-
   // merge three outer loops into one for better threading
 
   numz_fft = nzhi_fft-nzlo_fft + 1;
@@ -615,7 +610,7 @@ void PPPMKokkos<DeviceType>::setup_grid()
 template<class DeviceType>
 void PPPMKokkos<DeviceType>::compute(int eflag, int vflag)
 {
-  int i,j;
+  int i;
 
   // set energy/virial flags
   // invoke allocate_peratom() if needed for first time
@@ -974,7 +969,6 @@ void PPPMKokkos<DeviceType>::set_grid_global()
   // fluid-occupied volume used to estimate real-space error
   // zprd used rather than zprd_slab
 
-  double h;
   bigint natoms = atomKK->natoms;
 
   if (!gewaldflag) {
@@ -1636,9 +1630,6 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_particle_map, const int &i) cons
 template<class DeviceType>
 void PPPMKokkos<DeviceType>::make_rho()
 {
-  int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
-
   // clear 3d density array
 
   //memset(&(density_brick(nzlo_out,nylo_out,nxlo_out)),0,
@@ -1845,8 +1836,7 @@ void PPPMKokkos<DeviceType>::poisson()
 template<class DeviceType>
 void PPPMKokkos<DeviceType>::poisson_ik()
 {
-  int i,j,k,n;
+  int j;
-  double eng;
 
   // transform charge density (r -> k)
 
@@ -1877,7 +1867,6 @@ void PPPMKokkos<DeviceType>::poisson_ik()
       for (j = 0; j < 6; j++) virial[j] += ev.v[j];
       energy += ev.ecoul;
     } else {
-      n = 0;
       copymode = 1;
       Kokkos::parallel_reduce(Kokkos::RangePolicy<DeviceType, TagPPPM_poisson_ik3>(0,nfft),*this,ev);
       DeviceType::fence();
@@ -2214,8 +2203,6 @@ void PPPMKokkos<DeviceType>::operator()(TagPPPM_poisson_ik_triclinic6, const int
 template<class DeviceType>
 void PPPMKokkos<DeviceType>::poisson_peratom()
 {
-  int i,j,k,n;
-
   // merge three outer loops into one for better threading
 
   numz_inout = (nzhi_in-nzlo_out)-(nzlo_in-nzlo_out) + 1;
@@ -2567,22 +2554,17 @@ KOKKOS_INLINE_FUNCTION
 void PPPMKokkos<DeviceType>::operator()(TagPPPM_fieldforce_ik, const int &i) const
 {
   int l,m,n,nx,ny,nz,mx,my,mz;
-  FFT_SCALAR dx,dy,dz,x0,y0,z0;
+  FFT_SCALAR x0,y0,z0;
   FFT_SCALAR ekx,eky,ekz;
 
   nx = d_part2grid(i,0);
   ny = d_part2grid(i,1);
   nz = d_part2grid(i,2);
-  dx = nx+shiftone - (x(i,0)-boxlo[0])*delxinv;
-  dy = ny+shiftone - (x(i,1)-boxlo[1])*delyinv;
-  dz = nz+shiftone - (x(i,2)-boxlo[2])*delzinv;
 
   nz -= nzlo_out;
   ny -= nylo_out;
   nx -= nxlo_out;
 
-  //compute_rho1d(i,dx,dy,dz); // hasn't changed from make_rho
-
   ekx = eky = ekz = ZEROF;
   for (n = nlower; n <= nupper; n++) {
     mz = n+nz;
@@ -2842,8 +2824,8 @@ void PPPMKokkos<DeviceType>::unpack_reverse_kokkos(int flag, Kokkos::DualView<FF
   d_list_index = Kokkos::subview(d_list,index,Kokkos::ALL());
   d_buf = k_buf.view<DeviceType>();
 
-  int nx = (nxhi_out-nxlo_out+1);
+  nx = (nxhi_out-nxlo_out+1);
-  int ny = (nyhi_out-nylo_out+1);
+  ny = (nyhi_out-nylo_out+1);
 
   copymode = 1;
   Kokkos::parallel_for(Kokkos::RangePolicy<DeviceType, TagPPPM_unpack_reverse>(0,nlist),*this);
@@ -3012,7 +2994,6 @@ void PPPMKokkos<DeviceType>::slabcorr()
 
   // sum local contributions to get global dipole moment
 
-  dipole_all;
   MPI_Allreduce(&dipole,&dipole_all,1,MPI_DOUBLE,MPI_SUM,world);
 
   // need to make non-neutral systems and/or

src/KSPACE/fft3d.cpp

@@ -67,7 +67,10 @@
 void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
 {
   int i,total,length,offset,num;
-  FFT_SCALAR norm, *out_ptr;
+  FFT_SCALAR norm;
+#if defined(FFT_FFTW3)
+  FFT_SCALAR *out_ptr;
+#endif
   FFT_DATA *data,*copy;
 
   // system specific constants
@@ -296,7 +299,9 @@ void fft_3d(FFT_DATA *in, FFT_DATA *out, int flag, struct fft_plan_3d *plan)
   if (flag == 1 && plan->scaled) {
     norm = plan->norm;
     num = plan->normnum;
+#if defined(FFT_FFTW3)
     out_ptr = (FFT_SCALAR *)out;
+#endif
     for (i = 0; i < num; i++) {
 #if defined(FFT_FFTW3)
       *(out_ptr++) *= norm;
@@ -361,13 +366,12 @@ struct fft_plan_3d *fft_3d_create_plan(
 {
   struct fft_plan_3d *plan;
   int me,nprocs;
-  int i,num,flag,remapflag,fftflag;
+  int flag,remapflag;
   int first_ilo,first_ihi,first_jlo,first_jhi,first_klo,first_khi;
   int second_ilo,second_ihi,second_jlo,second_jhi,second_klo,second_khi;
   int third_ilo,third_ihi,third_jlo,third_jhi,third_klo,third_khi;
   int out_size,first_size,second_size,third_size,copy_size,scratch_size;
   int np1,np2,ip1,ip2;
-  int list[50];
 
   // system specific variables
 
@@ -690,6 +694,9 @@ struct fft_plan_3d *fft_3d_create_plan(
 
   flag = 0;
 
+  int i,num,fftflag;
+  int list[50];
+
   num = 0;
   factor(nfast,&num,list);
   for (i = 0; i < num; i++)
@@ -1086,8 +1093,11 @@ void bifactor(int n, int *factor1, int *factor2)
 
 void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
 {
-  int i,total,length,offset,num;
+  int i,num;
-  FFT_SCALAR norm, *data_ptr;
+  FFT_SCALAR norm;
+#if defined(FFT_FFTW3)
+  FFT_SCALAR *data_ptr;
+#endif
 
   // system specific constants
 
@@ -1132,20 +1142,20 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
   // data is just an array of 0.0
 
 #ifdef FFT_SGI
-  for (offset = 0; offset < total1; offset += length1)
+  for (int offset = 0; offset < total1; offset += length1)
     FFT_1D(flag,length1,&data[offset],1,plan->coeff1);
-  for (offset = 0; offset < total2; offset += length2)
+  for (int offset = 0; offset < total2; offset += length2)
     FFT_1D(flag,length2,&data[offset],1,plan->coeff2);
-  for (offset = 0; offset < total3; offset += length3)
+  for (int offset = 0; offset < total3; offset += length3)
     FFT_1D(flag,length3,&data[offset],1,plan->coeff3);
 #elif defined(FFT_SCSL)
-  for (offset = 0; offset < total1; offset += length1)
+  for (int offset = 0; offset < total1; offset += length1)
     FFT_1D(flag,length1,scalef,&data[offset],&data[offset],plan->coeff1,
            plan->work1,&isys);
-  for (offset = 0; offset < total2; offset += length2)
+  for (int offset = 0; offset < total2; offset += length2)
     FFT_1D(flag,length2,scalef,&data[offset],&data[offset],plan->coeff2,
            plan->work2,&isys);
-  for (offset = 0; offset < total3; offset += length3)
+  for (int offset = 0; offset < total3; offset += length3)
     FFT_1D(flag,length3,scalef,&data[offset],&data[offset],plan->coeff3,
            plan->work3,&isys);
 #elif defined(FFT_ACML)
@@ -1157,11 +1167,11 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
   num=total3/length3;
   FFT_1D(&flag,&num,&length3,data,plan->coeff3,&info);
 #elif defined(FFT_INTEL)
-  for (offset = 0; offset < total1; offset += length1)
+  for (int offset = 0; offset < total1; offset += length1)
     FFT_1D(&data[offset],&length1,&flag,plan->coeff1);
-  for (offset = 0; offset < total2; offset += length2)
+  for (int offset = 0; offset < total2; offset += length2)
     FFT_1D(&data[offset],&length2,&flag,plan->coeff2);
-  for (offset = 0; offset < total3; offset += length3)
+  for (int offset = 0; offset < total3; offset += length3)
     FFT_1D(&data[offset],&length3,&flag,plan->coeff3);
 #elif defined(FFT_MKL)
   if (flag == -1) {
@@ -1175,28 +1185,28 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
   }
 #elif defined(FFT_DEC)
   if (flag == -1) {
-    for (offset = 0; offset < total1; offset += length1)
+    for (int offset = 0; offset < total1; offset += length1)
       FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length1,&one);
-    for (offset = 0; offset < total2; offset += length2)
+    for (int offset = 0; offset < total2; offset += length2)
       FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length2,&one);
-    for (offset = 0; offset < total3; offset += length3)
+    for (int offset = 0; offset < total3; offset += length3)
       FFT_1D(&c,&c,&f,&data[offset],&data[offset],&length3,&one);
   } else {
-    for (offset = 0; offset < total1; offset += length1)
+    for (int offset = 0; offset < total1; offset += length1)
       FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length1,&one);
-    for (offset = 0; offset < total2; offset += length2)
+    for (int offset = 0; offset < total2; offset += length2)
       FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length2,&one);
-    for (offset = 0; offset < total3; offset += length3)
+    for (int offset = 0; offset < total3; offset += length3)
       FFT_1D(&c,&c,&b,&data[offset],&data[offset],&length3,&one);
   }
 #elif defined(FFT_T3E)
-  for (offset = 0; offset < total1; offset += length1)
+  for (int offset = 0; offset < total1; offset += length1)
     FFT_1D(&flag,&length1,&scalef,&data[offset],&data[offset],plan->coeff1,
            plan->work1,&isys);
-  for (offset = 0; offset < total2; offset += length2)
+  for (int offset = 0; offset < total2; offset += length2)
     FFT_1D(&flag,&length2,&scalef,&data[offset],&data[offset],plan->coeff2,
            plan->work2,&isys);
-  for (offset = 0; offset < total3; offset += length3)
+  for (int offset = 0; offset < total3; offset += length3)
     FFT_1D(&flag,&length3,&scalef,&data[offset],&data[offset],plan->coeff3,
            plan->work3,&isys);
 #elif defined(FFT_FFTW2)
@@ -1228,18 +1238,18 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
   FFTW_API(execute_dft)(theplan,data,data);
 #else
   if (flag == -1) {
-    for (offset = 0; offset < total1; offset += length1)
+    for (int offset = 0; offset < total1; offset += length1)
       kiss_fft(plan->cfg_fast_forward,&data[offset],&data[offset]);
-    for (offset = 0; offset < total2; offset += length2)
+    for (int offset = 0; offset < total2; offset += length2)
       kiss_fft(plan->cfg_mid_forward,&data[offset],&data[offset]);
-    for (offset = 0; offset < total3; offset += length3)
+    for (int offset = 0; offset < total3; offset += length3)
       kiss_fft(plan->cfg_slow_forward,&data[offset],&data[offset]);
   } else {
-    for (offset = 0; offset < total1; offset += length1)
+    for (int offset = 0; offset < total1; offset += length1)
       kiss_fft(plan->cfg_fast_backward,&data[offset],&data[offset]);
-    for (offset = 0; offset < total2; offset += length2)
+    for (int offset = 0; offset < total2; offset += length2)
       kiss_fft(plan->cfg_mid_backward,&data[offset],&data[offset]);
-    for (offset = 0; offset < total3; offset += length3)
+    for (int offset = 0; offset < total3; offset += length3)
       kiss_fft(plan->cfg_slow_backward,&data[offset],&data[offset]);
   }
 #endif
@@ -1251,7 +1261,9 @@ void fft_1d_only(FFT_DATA *data, int nsize, int flag, struct fft_plan_3d *plan)
   if (flag == 1 && plan->scaled) {
     norm = plan->norm;
     num = MIN(plan->normnum,nsize);
+#if defined(FFT_FFTW3)
     data_ptr = (FFT_SCALAR *)data;
+#endif
     for (i = 0; i < num; i++) {
 #if defined(FFT_FFTW3)
       *(data_ptr++) *= norm;

src/MOLECULE/fix_cmap.cpp

@@ -230,7 +230,7 @@ void FixCMAP::min_setup(int vflag)
 
 void FixCMAP::pre_neighbor()
 {
-  int i,m,itype,atom1,atom2,atom3,atom4,atom5;
+  int i,m,atom1,atom2,atom3,atom4,atom5;
 
   // guesstimate initial length of local crossterm list
   // if ncmap was not set (due to read_restart, no read_data),
@@ -842,7 +842,7 @@ void FixCMAP::set_map_derivatives(double **map, double **d1yo, double **d2yo,
   // use the bicubic spline to calculate the derivatives
 
   int i, j, k, ii, jj, xm, p;
-  double phi, psi, y, d1y, d2y, d12y, tyyk,tdyk;
+  double phi, psi, d1y, d2y, d12y, tyyk,tdyk;
   double *tmp_y, *tmp_dy, *tmp_ddy, **tmap, **tddmap;
   int ix;
   double a,b,a1,b1,a2,b2;
@@ -850,7 +850,6 @@ void FixCMAP::set_map_derivatives(double **map, double **d1yo, double **d2yo,
   xm = CMAPDIM/2;
   p = CMAPDIM;
 
-  y = 0.;
   d1y = 0.;
   d2y = 0.;
   d12y = 0.;
@@ -907,8 +906,6 @@ void FixCMAP::set_map_derivatives(double **map, double **d1yo, double **d2yo,
       b1 = b*b*b-b;
       a2 = 3.0*a*a-1.0;
       b2 = 3.0*b*b-1.0;
-      y = a*tmp_y[ix]+b*tmp_y[ix+1]+
-        (a1*tmp_ddy[ix]+b1*tmp_ddy[ix+1])*(CMAPDX*CMAPDX)/6.0;
       d1y = (tmp_y[ix+1]-tmp_y[ix])/CMAPDX-
         a2/6.0*CMAPDX*tmp_ddy[ix]+b2/6.0*CMAPDX*tmp_ddy[ix+1];
       spline(tmp_dy,tmp_ddy,CMAPDIM+xm+xm);
@@ -1015,8 +1012,8 @@ void FixCMAP::bc_interpol(double x1, double x2, int low1, int low2, double *gs,
   //   gradients and cross-derivatives
   // calculate the interpolated value of the point of interest (POI)
 
-  int i, p=12;
+  int i;
-  double t, u, fac, gs1l, gs2l, gs1u, gs2u;
+  double t, u, gs1l, gs2l;
 
   // set the interpolation coefficients