Commit JT 033020

- modified all spin pairs (match nve)
- correct doc min_modify
- correct code max norm (square values)
- added draft nvt validation

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

@@ -0,0 +1,23 @@
+#!/bin/bash
+
+# clean old res
+rm res_*.dat
+
+# compute NVT Spin -> Lattice 
+./../../../../src/lmp_serial -in in.spin.nvt_spin 
+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 $en > res_nvt_spin.dat
+
+# compute NVT Lattice -> Spin
+./../../../../src/lmp_serial -in in.spin.nvt_lattice 
+in="$(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_lattice.dat
+
+# plot results
+python3 plot_nvt.py res_nvt_spin.dat res_nvt_lattice.dat