python: update examples and docs

This commit is contained in:
Richard Berger
2024-11-04 09:19:38 -07:00
committed by Richard Berger
parent 9da58b3ffc
commit 24a4ff78b6
31 changed files with 1608 additions and 1730 deletions

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from mpi4py import MPI
comm=MPI.COMM_WORLD
print("Hello from rank %d of %d" % (comm.rank, comm.size))

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# 3d Lennard-Jones melt
units lj
atom_style atomic
lattice fcc 0.8442
region box block 0 10 0 10 0 10
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 3.0 87287
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
fix 1 all nve
#dump id all atom 50 dump.melt
#dump 2 all image 25 image.*.jpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 2 pad 3
#dump 3 all movie 25 movie.mpg type type &
# axes yes 0.8 0.02 view 60 -30
#dump_modify 3 pad 3
thermo 50
run 250

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