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#!/usr/bin/env python -i
# preceding line should have path for Python on your machine
# matplotlib_plot.py
# Purpose: plot Temp of running LAMMPS simulation via matplotlib
# Syntax: plot.py in.lammps Nfreq Nsteps compute-ID
# in.lammps = LAMMPS input script
# Nfreq = plot data point every this many steps
# Nsteps = run for this many steps
# compute-ID = ID of compute that calculates temperature
# (or any other scalar quantity)
from __future__ import print_function
import sys
import matplotlib.pyplot as plt
# parse command line
argv = sys.argv
if len(argv) != 5:
print("Syntax: plot.py in.lammps Nfreq Nsteps compute-ID")
sys.exit()
infile = sys.argv[1]
nfreq = int(sys.argv[2])
nsteps = int(sys.argv[3])
compute = sys.argv[4]
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 lammps import lammps
lmp = lammps()
# run infile all at once
# assumed to have no run command in it
lmp.file(infile)
lmp.command("thermo %d" % nfreq)
# initial 0-step run to generate initial 1-point plot
lmp.command("run 0 pre yes post no")
value = lmp.extract_compute(compute,0,0)
ntimestep = 0
xaxis = [ntimestep]
yaxis = [value]
# create matplotlib plot
# just proc 0 handles plotting
if me == 0:
fig = plt.figure()
line, = plt.plot(xaxis, yaxis)
plt.xlim([0, nsteps])
plt.title(compute)
plt.xlabel("Timestep")
plt.ylabel("Temperature")
plt.show(block=False)
# run nfreq steps at a time w/out pre/post, query compute, refresh plot
while ntimestep < nsteps:
lmp.command("run %d pre no post no" % nfreq)
ntimestep += nfreq
value = lmp.extract_compute(compute,0,0)
xaxis.append(ntimestep)
yaxis.append(value)
if me == 0:
line.set_xdata(xaxis)
line.set_ydata(yaxis)
ax = plt.gca()
ax.relim()
ax.autoscale_view(True, True, True)
plt.pause(0.001)
lmp.command("run 0 pre no post yes")
# uncomment if running in parallel via mpi4py
#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
if me == 0:
if sys.version_info[0] == 3:
input("Press Enter to exit...")
else:
raw_input("Press Enter to exit...")
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