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doc/src/Howto_spins.rst

@@ -21,8 +21,8 @@ orientations and their associated inter-atomic distances.
 
 The command :doc:`fix precession/spin <fix_precession_spin>` allows to
 apply a constant magnetic torque on all the spins in the system. This
-torque can be an external magnetic field (Zeeman interaction), or an
-uniaxial magnetic anisotropy.
+torque can be an external magnetic field (Zeeman interaction), and an
+uniaxial or cubic magnetic anisotropy.
 
 A Langevin thermostat can be applied to those magnetic spins using
 :doc:`fix langevin/spin <fix_langevin_spin>`. Typically, this thermostat

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

@@ -3,9 +3,15 @@
 # clean old res
 rm res_*.dat
 
-# compute Lammps 
-./../../../../src/lmp_serial \
-  -in test-spin-precession.in 
+# 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

@@ -1,16 +1,22 @@
 #LAMMPS in.run 
  
 units           metal
-atom_style      spin
+# 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
 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

src/SPIN/pair_spin_exchange_biquadratic.cpp

@@ -393,7 +393,7 @@ void PairSpinExchangeBiquadratic::compute_exchange(int i, int j, double rsq,
   jtype = type[j];
 
   r2j = rsq/J3[itype][jtype]/J3[itype][jtype];
-  r2k = rsq/J3[itype][jtype]/J3[itype][jtype];
+  r2k = rsq/K3[itype][jtype]/K3[itype][jtype];
 
   Jex = 4.0*J1_mag[itype][jtype]*r2j;
   Jex *= (1.0-J2[itype][jtype]*r2j);