Merge branch 'clean-master2' of github.com:julient31/lammps into STT2

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

@@ -3,9 +3,15 @@
 # clean old res
 rm res_*.dat
 
-# compute Lammps 
+# test standard Lammps 
 ./../../../../src/lmp_serial \
   -in test-spin-precession.in 
+
+# test spin/kk with Kokkos Lammps
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in test-spin-precession.in
+
+# extract data from Lammps run
 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

@@ -2,8 +2,10 @@
  
 units           metal
 atom_style      spin
+# atom_style      spin/kk
 atom_modify     map array
 boundary        f f f 
+shell           echo "test1"
 
 atom_modify 	map array 
 lattice 	sc 3.0

examples/SPIN/test_problems/validation_damped_precession/run-test-prec.sh

@@ -3,9 +3,15 @@
 # clean old res
 rm res_*.dat
 
-# compute Lammps 
+# test standard Lammps 
 ./../../../../src/lmp_serial \
   -in test-spin-precession.in 
+
+# test spin/kk with Kokkos Lammps
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in test-spin-precession.in
+
+# extract data from Lammps run
 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_precession/test-spin-precession.in

@@ -2,6 +2,7 @@
  
 units           metal
 atom_style      spin
+# atom_style      spin/kk
 atom_modify     map array
 boundary        f f f
 

examples/SPIN/test_problems/validation_langevin_precession/run-test-prec.sh

@@ -12,7 +12,14 @@ do
   temp="$(echo "$tempi+$i*($tempf-$tempi)/$N" | bc -l)"
   sed s/temperature/${temp}/g test-prec-spin.template > \
     test-prec-spin.in
+  
+  # test standard Lammps 
   ./../../../../src/lmp_serial -in test-prec-spin.in 
+
+  # test spin/kk with Kokkos Lammps
+  # mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+  #   -k on -sf kk -in test-prec-spin.in
+  
   Hz="$(tail -n 1 average_spin | awk -F " " '{print $3}')"
   sz="$(tail -n 1 average_spin | awk -F " " '{print $5}')"
   en="$(tail -n 1 average_spin | awk -F " " '{print $6}')"

examples/SPIN/test_problems/validation_langevin_precession/test-prec-spin.template

@@ -2,6 +2,7 @@
  
 units           metal
 atom_style      spin
+# atom_style      spin/kk
 atom_modify     map array
 boundary        p p p
 

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
 
+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 		1

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

@@ -3,9 +3,14 @@
 # clean old res
 rm res_*.dat
 
-# compute Lammps 
-./../../../../src/lmp_serial \
-  -in in.spin.iron-nve 
+# test standard Lammps 
+../../../../src/lmp_serial -in in.spin.iron-nve 
+
+# test spin/kk with Kokkos Lammps
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in in.spin.iron-nve
+
+# extract data from Lammps run
 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_nvt/in.spin.nvt_lattice

@@ -3,6 +3,7 @@
 clear 
 units 		metal
 atom_style 	spin
+# atom_style 	spin/kk
 
 dimension 	3
 boundary 	p p p

examples/SPIN/test_problems/validation_nvt/in.spin.nvt_spin

@@ -3,6 +3,7 @@
 clear 
 units 		metal
 atom_style 	spin
+# atom_style 	spin/kk
 
 dimension 	3
 boundary 	p p p

examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh

@@ -3,16 +3,32 @@
 # clean old res
 rm res_*.dat
 
-# compute NVT Spin -> Lattice 
+### compute NVT Spin -> Lattice 
+
+# test standard Lammps 
 ./../../../../src/lmp_serial -in in.spin.nvt_spin 
+
+# test spin/kk with Kokkos Lammps
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in in.spin.nvt_spin
+
+# extract data from Lammps run
 in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
 en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
 in="$(echo "$in+1" | bc -l)"
 en="$(echo "$en-$in" | bc -l)"
 tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat
 
-# compute NVT Lattice -> Spin
+### compute NVT Lattice -> Spin
+
+# test standard Lammps 
 ./../../../../src/lmp_serial -in in.spin.nvt_lattice 
+
+# test spin/kk with Kokkos Lammps
+# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
+#   -k on -sf kk -in in.spin.nvt_lattice
+
+# extract data from Lammps run
 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)"