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Added compute snap descriptor gradient example.

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rohskopf
2022-06-17 12:05:05 -06:00
parent 5060a8b8a5
commit effae2c01a
5 changed files with 224 additions and 243 deletions
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25
python/examples/in.lj Normal file
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@ -0,0 +1,25 @@
# 3d Lennard-Jones melt
units lj
atom_style atomic
atom_modify map array
lattice fcc 0.8442
region box block 0 4 0 4 0 4
create_box 1 box
create_atoms 1 box
mass 1 1.0
velocity all create 1.44 87287 loop geom
pair_style lj/cut 2.5
pair_coeff 1 1 1.0 1.0 2.5
neighbor 0.3 bin
neigh_modify delay 0 every 20 check no
fix 1 all nve
variable fx atom fx
run 10

20
python/examples/simple.py
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@ -5,10 +5,10 @@
# Purpose: mimic operation of examples/COUPLE/simple/simple.cpp via Python
# Serial syntax: simple.py in.lammps
# in.lammps = LAMMPS input script
# in.simple = LAMMPS input script
# Parallel syntax: mpirun -np 4 simple.py in.lammps
# in.lammps = LAMMPS input script
# Parallel syntax: mpirun -np 4 python simple.py in.simple
# in.simple = LAMMPS input script
# also need to uncomment mpi4py sections below
from __future__ import print_function
@ -27,9 +27,9 @@ infile = sys.argv[1]
me = 0
# uncomment this if running in parallel via mpi4py
#from mpi4py import MPI
#me = MPI.COMM_WORLD.Get_rank()
#nprocs = MPI.COMM_WORLD.Get_size()
from mpi4py import MPI
me = MPI.COMM_WORLD.Get_rank()
nprocs = MPI.COMM_WORLD.Get_size()
from lammps import lammps
lmp = lammps()
@ -122,10 +122,10 @@ if me == 0: print("Gather post scatter subset:",
boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
lmp.reset_box([0,0,0],[10,10,8],0,0,0)
#lmp.reset_box([0,0,0],[10,10,8],0,0,0)
boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
#boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
#if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
# uncomment if running in parallel via mpi4py
#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
print("Proc %d out of %d procs has" % (me,nprocs), lmp)