forked from lijiext/lammps
77 lines
1.9 KiB
Python
Executable File
77 lines
1.9 KiB
Python
Executable File
#!/usr/bin/env python -i
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# preceding line should have path for Python on your machine
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# plot.py
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# Purpose: plot Temp of running LAMMPS simulation via GnuPlot in Pizza.py
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# Syntax: plot.py in.lammps Nfreq Nsteps compute-ID
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# in.lammps = LAMMPS input script
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# Nfreq = plot data point every this many steps
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# Nsteps = run for this many steps
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# compute-ID = ID of compute that calculates temperature
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# (or any other scalar quantity)
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from __future__ import print_function
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import sys
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sys.path.append("./pizza")
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from gnu import gnu
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# parse command line
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argv = sys.argv
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if len(argv) != 5:
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print("Syntax: plot.py in.lammps Nfreq Nsteps compute-ID")
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sys.exit()
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infile = sys.argv[1]
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nfreq = int(sys.argv[2])
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nsteps = int(sys.argv[3])
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compute = sys.argv[4]
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me = 0
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# uncomment if running in parallel via Pypar
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#import pypar
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#me = pypar.rank()
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#nprocs = pypar.size()
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from lammps import lammps
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lmp = lammps()
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# run infile all at once
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# assumed to have no run command in it
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lmp.file(infile)
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lmp.command("thermo %d" % nfreq)
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# initial 0-step run to generate initial 1-point plot
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lmp.command("run 0 pre yes post no")
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value = lmp.extract_compute(compute,0,0)
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ntimestep = 0
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xaxis = [ntimestep]
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yaxis = [value]
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# wrapper on GnuPlot via Pizza.py gnu tool
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# just proc 0 handles plotting
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if me == 0:
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gn = gnu()
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gn.plot(xaxis,yaxis)
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gn.xrange(0,nsteps)
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gn.title(compute,"Timestep","Temperature")
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# run nfreq steps at a time w/out pre/post, query compute, refresh plot
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while ntimestep < nsteps:
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lmp.command("run %d pre no post no" % nfreq)
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ntimestep += nfreq
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value = lmp.extract_compute(compute,0,0)
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xaxis.append(ntimestep)
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yaxis.append(value)
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if me == 0: gn.plot(xaxis,yaxis)
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lmp.command("run 0 pre no post yes")
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# uncomment if running in parallel via Pypar
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#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
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#pypar.finalize()
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