40 lines
1.1 KiB
Bash
Executable File
40 lines
1.1 KiB
Bash
Executable File
#!/bin/bash
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# clean old res
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rm res_*.dat
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### compute NVT Spin -> Lattice
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# test standard Lammps
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./../../../../src/lmp_serial -in in.spin.nvt_spin
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# test spin/kk with Kokkos Lammps
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# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
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# -k on -sf kk -in in.spin.nvt_spin
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# extract data from Lammps run
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in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
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en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
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in="$(echo "$in+1" | bc -l)"
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en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat
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### compute NVT Lattice -> Spin
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# test standard Lammps
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./../../../../src/lmp_serial -in in.spin.nvt_lattice
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# test spin/kk with Kokkos Lammps
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# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
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# -k on -sf kk -in in.spin.nvt_lattice
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# extract data from Lammps run
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in="$(grep -n Step log.lammps | awk -F ':' '{print $1}')"
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en="$(grep -n Loop log.lammps | awk -F ':' '{print $1}')"
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in="$(echo "$in+1" | bc -l)"
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en="$(echo "$en-$in" | bc -l)"
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tail -n +$in log.lammps | head -n $en > res_nvt_lattice.dat
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# plot results
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python3 plot_nvt.py res_nvt_spin.dat res_nvt_lattice.dat
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