started to add spin/kk to the doc

modified validaion tests for kokkos compatibility

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/llg_exchange.py

@@ -65,6 +65,6 @@ for t in range (0,N):
   # calc. average magnetization
   Sm = (S1+S2)*0.5
   # calc. energy
-  en = -2.0*J0*(np.dot(S1,S2))
+  en = -J0*(np.dot(S1,S2))
   # print res. in ps for comparison with LAMMPS
   print(t*dt/1000.0,Sm[0],Sm[1],Sm[2],en)

examples/SPIN/test_problems/validation_damped_exchange/run-test-exchange.sh

@@ -4,8 +4,9 @@
 rm res_*.dat
 
 # compute Lammps 
-./../../../../src/lmp_serial \
-  -in test-spin-precession.in 
+../../../../src/lmp_serial -in test-spin-precession.in 
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in test-spin-precession.in
 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)"

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

@@ -2,10 +2,18 @@
  
 units           metal
 atom_style      spin
-atom_modify     map array
+# atom_style      spin/kk
 boundary        f f f 
 
-read_data	two_spins.data
+atom_modify 	map array 
+lattice 	sc 3.0
+region 		box block 0 2 0 1 0 1 
+create_box 	1 box
+create_atoms 	1 box
+
+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
 
 pair_style      spin/exchange 3.1
 pair_coeff	* * exchange 3.1 11.254 0.0 1.0

examples/SPIN/test_problems/validation_damped_exchange/two_spins.data

@@ -1,22 +0,0 @@
-LAMMPS data file via write_data, version 19 Sep 2019, timestep = 0
-
-2 atoms
-1 atom types
-
-0.0 6.0 xlo xhi
-0.0 3.0 ylo yhi
-0.0 3.0 zlo zhi
-
-Masses
-
-1 1
-
-Atoms # spin
-
-1 1 2.0 0.0 0.0 0.0 1.0 0.0 0.0 0 0 0
-2 1 2.0 3.0 0.0 0.0 0.0 1.0 0.0 0 0 0
-
-Velocities
-
-1 0.0 0.0 0.0
-2 0.0 0.0 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)"