11 lines
175 B
Python
11 lines
175 B
Python
from mpi4py import MPI
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from lammps import lammps
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L = lammps()
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L.file('in.melt')
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if MPI.COMM_WORLD.rank == 0:
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pe = L.get_thermo("pe")
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print("Potential Energy:", pe)
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