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

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)"