Merge pull request #358 from ibaned/warnings

warning fixes (Kokkos+CUDA)

src/KOKKOS/math_special_kokkos.h

@@ -42,12 +42,11 @@ namespace MathSpecialKokkos {
   {
     x *= x;
     x *= 1.4426950408889634074; // log_2(e)
-#if defined(__BYTE_ORDER__)
+#if defined(__BYTE_ORDER__) &&  __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
-#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
     return (x < 1023.0) ? exp2_x86(-x) : 0.0;
-#endif
+#else
-#endif
     return (x < 1023.0) ? exp2(-x) : 0.0;
+#endif
   }
 
   // x**2, use instead of pow(x,2.0)

src/KOKKOS/neighbor_kokkos.cpp

@@ -147,9 +147,9 @@ void NeighborKokkos::init_ex_mol_bit_kokkos()
 int NeighborKokkos::check_distance()
 {
   if (device_flag)
-    check_distance_kokkos<LMPDeviceType>();
+    return check_distance_kokkos<LMPDeviceType>();
   else
-    check_distance_kokkos<LMPHostType>();
+    return check_distance_kokkos<LMPHostType>();
 }
 
 template<class DeviceType>
@@ -157,7 +157,7 @@ int NeighborKokkos::check_distance_kokkos()
 {
   typedef DeviceType device_type;
 
-  double delx,dely,delz,rsq;
+  double delx,dely,delz;
   double delta,delta1,delta2;
 
   if (boxcheck) {

src/KOKKOS/pair_buck_coul_cut_kokkos.h

@@ -44,7 +44,9 @@ class PairBuckCoulCutKokkos : public PairBuckCoulCut {
   double init_one(int, int);
 
   struct params_buck_coul{
+    KOKKOS_INLINE_FUNCTION
     params_buck_coul(){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_buck_coul(int i){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
     F_FLOAT cut_ljsq,cut_coulsq,a,c,rhoinv,buck1,buck2,offset;
   };

src/KOKKOS/pair_buck_coul_long_kokkos.h

@@ -45,7 +45,9 @@ class PairBuckCoulLongKokkos : public PairBuckCoulLong {
   double init_one(int, int);
 
   struct params_buck_coul{
+    KOKKOS_INLINE_FUNCTION
     params_buck_coul(){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_buck_coul(int i){cut_ljsq=0;cut_coulsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
     F_FLOAT cut_ljsq,cut_coulsq,a,c,rhoinv,buck1,buck2,offset;
   };

src/KOKKOS/pair_buck_kokkos.h

@@ -43,7 +43,9 @@ class PairBuckKokkos : public PairBuck {
   double init_one(int, int);
 
   struct params_buck{
+    KOKKOS_INLINE_FUNCTION
     params_buck(){cutsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_buck(int i){cutsq=0;a=0;c=0;rhoinv=0;buck1=0;buck2=0;offset=0;};
     F_FLOAT cutsq,a,c,rhoinv,buck1,buck2,offset;
   };

src/KOKKOS/pair_coul_debye_kokkos.h

@@ -44,7 +44,9 @@ class PairCoulDebyeKokkos : public PairCoulDebye {
   double init_one(int, int);
 
   struct params_coul{
+    KOKKOS_INLINE_FUNCTION
     params_coul(){cutsq=0,scale=0;};
+    KOKKOS_INLINE_FUNCTION
     params_coul(int i){cutsq=0,scale=0;};
     F_FLOAT cutsq, scale;
   };

src/KOKKOS/pair_lj_class2_kokkos.h

@@ -44,7 +44,9 @@ class PairLJClass2Kokkos : public PairLJClass2 {
   double init_one(int, int);
 
   struct params_lj{
+    KOKKOS_INLINE_FUNCTION
     params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
+    KOKKOS_INLINE_FUNCTION
     params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;};
     F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset;
   };

src/KOKKOS/pair_lj_expand_kokkos.h

@@ -44,7 +44,9 @@ class PairLJExpandKokkos : public PairLJExpand {
   double init_one(int, int);
 
   struct params_lj{
+    KOKKOS_INLINE_FUNCTION
     params_lj(){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
+    KOKKOS_INLINE_FUNCTION
     params_lj(int i){cutsq=0,lj1=0;lj2=0;lj3=0;lj4=0;offset=0;shift=0;};
     F_FLOAT cutsq,lj1,lj2,lj3,lj4,offset,shift;
   };

src/KOKKOS/pair_lj_gromacs_kokkos.h

@@ -44,7 +44,9 @@ class PairLJGromacsKokkos : public PairLJGromacs {
   double init_one(int, int);
 
   struct params_lj{
+    KOKKOS_INLINE_FUNCTION
     params_lj(){cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
+    KOKKOS_INLINE_FUNCTION
     params_lj(int i){cut_inner_sq=0;cut_inner=0;lj1=0;lj2=0;lj3=0;lj4=0;offset=0;ljsw1=0;ljsw2=0;ljsw3=0;ljsw4=0;ljsw5=0;};
     F_FLOAT cut_inner_sq,cut_inner,lj1,lj2,lj3,lj4,offset,ljsw1,ljsw2,ljsw3,ljsw4,ljsw5;
   };

src/compute_coord_atom.cpp

@@ -191,7 +191,6 @@ void ComputeCoordAtom::compute_peratom()
       c_orientorder->invoked_flag |= INVOKED_PERATOM;
     }
     nqlist = c_orientorder->nqlist;
-    int ltmp = l;
     normv = c_orientorder->array_atom;
     comm->forward_comm_compute(this);
   }

src/domain.cpp

@@ -1600,10 +1600,10 @@ int Domain::ownatom(int id, double *x, imageint *image, int shrinkexceed)
     if (coord[0] < blo[0] && boundary[0][0] > 1) newcoord[0] = blo[0];
     else if (coord[0] >= bhi[0] && boundary[0][1] > 1) newcoord[0] = bhi[0];
     else newcoord[0] = coord[0];
-    if (coord[1] < blo[1] && boundary[1][1] > 1) newcoord[1] = blo[1];
+    if (coord[1] < blo[1] && boundary[1][0] > 1) newcoord[1] = blo[1];
     else if (coord[1] >= bhi[1] && boundary[1][1] > 1) newcoord[1] = bhi[1];
     else newcoord[1] = coord[1];
-    if (coord[2] < blo[2] && boundary[2][2] > 1) newcoord[2] = blo[2];
+    if (coord[2] < blo[2] && boundary[2][0] > 1) newcoord[2] = blo[2];
     else if (coord[2] >= bhi[2] && boundary[2][1] > 1) newcoord[2] = bhi[2];
     else newcoord[2] = coord[2];
 

src/library.cpp

@@ -317,8 +317,6 @@ void lammps_free(void *ptr)
 
 int lammps_extract_setting(void *ptr, char *name)
 {
-  LAMMPS *lmp = (LAMMPS *) ptr;
-
   if (strcmp(name,"bigint") == 0) return sizeof(bigint);
   if (strcmp(name,"tagint") == 0) return sizeof(tagint);
   if (strcmp(name,"imageint") == 0) return sizeof(imageint);

src/math_special.h

@@ -41,12 +41,11 @@ namespace MathSpecial {
   {
     x *= x;
     x *= 1.4426950408889634074; // log_2(e)
-#if defined(__BYTE_ORDER__)
+#if defined(__BYTE_ORDER__) && __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
-#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
     return (x < 1023.0) ? exp2_x86(-x) : 0.0;
-#endif
+#else
-#endif
     return (x < 1023.0) ? exp2(-x) : 0.0;
+#endif
   }
 
   // x**2, use instead of pow(x,2.0)