Merge branch 'spin-kokkos' of github.com:julient31/lammps into spin-kokkos

doc/src/atom_style.rst

@@ -27,7 +27,7 @@ Syntax
            template-ID = ID of molecule template specified in a separate :doc:`molecule <molecule>` command
          *hybrid* args = list of one or more sub-styles, each with their args
 
-* accelerated styles (with same args) = *angle/kk* or *atomic/kk* or *bond/kk* or *charge/kk* or *full/kk* or *molecular/kk*
+* accelerated styles (with same args) = *angle/kk* or *atomic/kk* or *bond/kk* or *charge/kk* or *full/kk* or *molecular/kk* or *spin/kk*
 
 Examples
 """"""""

examples/SPIN/test_problems/validation_damped_exchange/test-spin-precession.in

@@ -10,13 +10,9 @@ shell           echo "test1"
 atom_modify 	map array 
 lattice 	sc 3.0
 region 		box block 0 2 0 1 0 1 
-shell           echo "test1"
 create_box 	1 box
-shell           echo "test1"
 create_atoms 	1 box
 
-shell           echo "test1"
-
 mass		1 55.845
 set 		atom 1 spin 2.0 1.0 0.0 0.0
 set 		atom 2 spin 2.0 0.0 1.0 0.0

examples/SPIN/test_problems/validation_nve/in.spin.iron-nve

@@ -3,6 +3,7 @@
 clear 
 units 		metal
 atom_style 	spin
+# atom_style 	spin/kk
 
 dimension 	3
 boundary 	p p p
@@ -46,4 +47,8 @@ variable 	tmag      equal c_out_mag[6]
 thermo_style    custom step time v_tmag temp v_emag ke pe etotal
 thermo          200
 
-run 		100000
+compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
+dump 		1 all custom 10 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
+
+# run 		100000
+run 		10000

examples/SPIN/test_problems/validation_nve/run-test-nve.sh

@@ -4,8 +4,9 @@
 rm res_*.dat
 
 # compute Lammps 
-./../../../../src/lmp_serial \
-  -in in.spin.iron-nve 
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in in.spin.iron-nve
+../../../../src/lmp_serial -in in.spin.iron-nve 
 in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
 en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
 in="$(echo "$in+1" | bc -l)"

src/KOKKOS/atom_vec_spin_kokkos.cpp

@@ -97,6 +97,9 @@ void AtomVecSpinKokkos::grow(int n)
   memoryKK->grow_kokkos(atomKK->k_fm,atomKK->fm,nmax,"atom:fm");
   memoryKK->grow_kokkos(atomKK->k_fm_long,atomKK->fm_long,nmax,"atom:fm_long");
 
+  grow_pointers();
+  atomKK->sync(Host,ALL_MASK);
+
   if (atom->nextra_grow)
     for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
       modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
@@ -106,7 +109,7 @@ void AtomVecSpinKokkos::grow(int n)
    reset local array ptrs
 ------------------------------------------------------------------------- */
 
-void AtomVecSpinKokkos::grow_reset()
+void AtomVecSpinKokkos::grow_pointers()
 {
   tag = atomKK->tag;
   d_tag = atomKK->k_tag.d_view;
@@ -121,7 +124,7 @@ void AtomVecSpinKokkos::grow_reset()
   image = atomKK->image;
   d_image = atomKK->k_image.d_view;
   h_image = atomKK->k_image.h_view;
-  
+
   x = atomKK->x;
   d_x = atomKK->k_x.d_view;
   h_x = atomKK->k_x.h_view;
@@ -389,7 +392,7 @@ int AtomVecSpinKokkos::pack_border(int n, int *list, double *buf,
       buf[m++] = h_sp(j,3);
     }
   }
-  
+
   if (atom->nextra_border)
     for (int iextra = 0; iextra < atom->nextra_border; iextra++)
       m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
@@ -478,7 +481,7 @@ int AtomVecSpinKokkos::pack_border_vel(int n, int *list, double *buf,
       }
     }
   }
-  
+
   if (atom->nextra_border)
     for (int iextra = 0; iextra < atom->nextra_border; iextra++)
       m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]);
@@ -1026,8 +1029,8 @@ void AtomVecSpinKokkos::create_atom(int itype, double *coord)
   atomKK->sync(Host,ALL_MASK);
   atomKK->modified(Host,ALL_MASK);
 
-  tag[nlocal] = 0;
-  type[nlocal] = itype;
+  h_tag[nlocal] = 0;
+  h_type[nlocal] = itype;
   h_x(nlocal,0) = coord[0];
   h_x(nlocal,1) = coord[1];
   h_x(nlocal,2) = coord[2];

src/KOKKOS/atom_vec_spin_kokkos.h

@@ -56,7 +56,7 @@ class AtomVecSpinKokkos : public AtomVecKokkos {
 
   void force_clear(int, size_t);
 
-  void grow_reset();
+  void grow_pointers();
   // input lists to be checked
   int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
                          DAT::tdual_xfloat_2d buf,int iswap,

src/KOKKOS/kokkos_type.h

@@ -1039,8 +1039,8 @@ typedef tdual_virial_array::t_host_const_randomread t_virial_array_randomread;
 
 // Spin types
 
-//2d X_FLOAT array n*3
-typedef Kokkos::DualView<X_FLOAT*[3], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array;
+//2d X_FLOAT array n*4
+typedef Kokkos::DualView<X_FLOAT*[4], Kokkos::LayoutRight, LMPDeviceType> tdual_sp_array;
 typedef tdual_sp_array::t_host t_sp_array;
 typedef tdual_sp_array::t_host_const t_sp_array_const;
 typedef tdual_sp_array::t_host_um t_sp_array_um;