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- adding a force/clear equivalent for spins in verlet/kk

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- setting all validation problems for spin/kk
This commit is contained in:
julient31
2021-04-01 11:45:16 -06:00
parent 2d0aad1904
commit 4975295e0f
14 changed files with 82 additions and 18 deletions
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20
examples/SPIN/test_problems/validation_nvt/run-test-nvt.sh
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@ -3,16 +3,32 @@
# clean old res
rm res_*.dat
# compute NVT Spin -> Lattice
### compute NVT Spin -> Lattice
# test standard Lammps
./../../../../src/lmp_serial -in in.spin.nvt_spin
# test spin/kk with Kokkos Lammps
# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
# -k on -sf kk -in in.spin.nvt_spin
# 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 "$in+1" | bc -l)"
en="$(echo "$en-$in" | bc -l)"
tail -n +$in log.lammps | head -n $en > res_nvt_spin.dat
# compute NVT Lattice -> Spin
### compute NVT Lattice -> Spin
# test standard Lammps
./../../../../src/lmp_serial -in in.spin.nvt_lattice
# test spin/kk with Kokkos Lammps
# mpirun -np 1 ../../../../src/lmp_kokkos_mpi_only \
# -k on -sf kk -in in.spin.nvt_lattice
# extract data from Lammps run
in="$(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)"