51e3f9dcda
- modified all spin pairs (match nve) - correct doc min_modify - correct code max norm (square values) - added draft nvt validation
24 lines
752 B
Bash
Executable File
24 lines
752 B
Bash
Executable File
#!/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
|