Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp

examples/SPIN/test_problems/README

@@ -45,3 +45,14 @@ directory.
   results (computed by the python script).
   Note: This example is a reworked version of a test problem 
   provided by Martin Kroger (ETHZ).  
+
+- validation_nve:
+  simulates a small assembly of magnetic atoms (54). The atoms are 
+  coupled by an exchange interaction and a mechanical potential 
+  (EAM here). 
+  This example represents an NVE run: the total energy of the 
+  system is preserved, whereas the spin and lattice energy 
+  reservoirs are exchanging energy.
+  Run as: ./run-test-nve.sh
+  Output: res_lammps.dat contains the data. The results are displayed
+  by nve_spin_lattice.pdf. 

examples/SPIN/test_problems/run_all.sh

@@ -0,0 +1,25 @@
+#!/bin/bash
+
+# test 1: damping and exchange 
+cd validation_damped_exchange/
+./run-test-exchange.sh
+rm dump.data res_lammps.dat res_llg.dat
+cd ..
+
+# test 2: damping and Zeeman
+cd validation_damped_precession/
+./run-test-prec.sh
+rm res_lammps.dat res_llg.dat
+cd ..
+
+# test 3: langevin, damping and Zeeman
+cd validation_langevin_precession/
+./run-test-prec.sh
+rm average_spin test-prec-spin.in res_lammps.dat res_langevin.dat
+cd ..
+
+# test 4: NVE run, test Etot preservation
+cd validation_nve/
+./run-test-nve.sh
+rm nve_spin_lattice.pdf res_lammps.dat
+cd ..

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

@@ -31,8 +31,8 @@ neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix             2 all langevin 200.0 200.0 1.0 48279
-fix 		3 all langevin/spin 0.0 0.00001 321
+fix             2 all langevin 200.0 200.0 0.1 48279
+fix 		3 all langevin/spin 0.0 0.0 321
 fix 		4 all nve/spin lattice moving
 timestep	0.001
 

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

@@ -22,16 +22,19 @@ mass		1 55.845
 set 		group all spin 2.2 0.0 0.0 1.0
 velocity 	all create 0 4928459 rot yes dist gaussian
 
-pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+# pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5
+pair_style 	hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0
 pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
 pair_coeff 	* * spin/exchange exchange 3.4 0.1 0.2171 1.841
+pair_coeff 	* * spin/neel neel 4.0 0.02 0.0 1.841 0.0 0.0 1.0 
 
 neighbor 	0.1 bin
 neigh_modify 	every 10 check yes delay 20
 
 fix 		1 all precession/spin zeeman 0.0 0.0 0.0 1.0
-fix 		2 all langevin/spin 200.0 0.01 321
-fix 		3 all nve/spin lattice moving
+fix             2 all langevin 0.0 0.0 0.0 48279
+fix 		3 all langevin/spin 200.0 0.01 321
+fix 		4 all nve/spin lattice moving
 timestep	0.001
 
 # compute and output options