1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
|
#!/usr/bin/env python -i
# preceding line should have path for Python on your machine
# vizplotgui_atomeye.py
# Purpose: viz running LAMMPS simulation via AtomEye with plot and GUI
# Syntax: vizplotgui_atomeye.py in.lammps Nfreq compute-ID
# in.lammps = LAMMPS input script
# Nfreq = plot data point and viz shapshot every this many steps
# compute-ID = ID of compute that calculates temperature
# (or any other scalar quantity)
from __future__ import print_function
import sys,os,time
sys.path.append("./pizza")
# set this to point to AtomEye version 3 executable
# first line if want AtomEye output to screen, 2nd line to file
#ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530"
ATOMEYE3 = "/home/sjplimp/tools/atomeye3/A3.i686-20060530 > atomeye.out"
# methods called by GUI
def run():
global runflag
runflag = 1
def stop():
global runflag
runflag = 0
def settemp(value):
global temptarget
temptarget = slider.get()
def quit():
global breakflag
breakflag = 1
# method called by timestep loop every Nfreq steps
# read dump snapshot and viz it, update plot with compute value
def update(ntimestep):
a.write("load_config tmp.cfg.%d\n" % ntimestep)
a.flush()
value = lmp.extract_compute(compute,0,0)
xaxis.append(ntimestep)
yaxis.append(value)
gn.plot(xaxis,yaxis)
# parse command line
argv = sys.argv
if len(argv) != 4:
print("Syntax: vizplotgui_atomeye.py in.lammps Nfreq compute-ID")
sys.exit()
infile = sys.argv[1]
nfreq = int(sys.argv[2])
compute = sys.argv[3]
me = 0
from lammps import lammps
lmp = lammps()
# run infile all at once
# assumed to have no run command in it
# dump a file in extended CFG format for AtomEye
lmp.file(infile)
lmp.command("thermo %d" % nfreq)
lmp.command("dump python all cfg %d tmp.cfg.* mass type xs ys zs id" % nfreq)
# initial 0-step run to generate initial 1-point plot, dump file, and image
lmp.command("run 0 pre yes post no")
value = lmp.extract_compute(compute,0,0)
ntimestep = 0
xaxis = [ntimestep]
yaxis = [value]
breakflag = 0
runflag = 0
temptarget = 1.0
# wrapper on AtomEye
# just proc 0 handles reading of dump file and viz
if me == 0:
a = os.popen(ATOMEYE3,'w')
a.write("load_config tmp.cfg.0\n")
a.flush()
# display GUI with run/stop buttons and slider for temperature
if me == 0:
try:
from Tkinter import *
except:
from tkinter import *
tkroot = Tk()
tkroot.withdraw()
root = Toplevel(tkroot)
root.title("LAMMPS GUI")
frame = Frame(root)
Button(frame,text="Run",command=run).pack(side=LEFT)
Button(frame,text="Stop",command=stop).pack(side=LEFT)
slider = Scale(frame,from_=0.0,to=5.0,resolution=0.1,
orient=HORIZONTAL,label="Temperature")
slider.bind('<ButtonRelease-1>',settemp)
slider.set(temptarget)
slider.pack(side=LEFT)
Button(frame,text="Quit",command=quit).pack(side=RIGHT)
frame.pack()
tkroot.update()
# wrapper on GnuPlot via Pizza.py gnu tool
if me == 0:
from gnu import gnu
gn = gnu()
gn.plot(xaxis,yaxis)
gn.title(compute,"Timestep","Temperature")
# endless loop, checking status of GUI settings every Nfreq steps
# run with pre yes/no and post yes/no depending on go/stop status
# re-invoke fix langevin with new seed when temperature slider changes
# after re-invoke of fix langevin, run with pre yes
running = 0
temp = temptarget
seed = 12345
lmp.command("fix 2 all langevin %g %g 0.1 %d" % (temp,temp,seed))
while 1:
if me == 0: tkroot.update()
if temp != temptarget:
temp = temptarget
seed += me+1
lmp.command("fix 2 all langevin %g %g 0.1 12345" % (temp,temp))
running = 0
if runflag and running:
lmp.command("run %d pre no post no" % nfreq)
ntimestep += nfreq
if me == 0: update(ntimestep)
elif runflag and not running:
lmp.command("run %d pre yes post no" % nfreq)
ntimestep += nfreq
if me == 0: update(ntimestep)
elif not runflag and running:
lmp.command("run %d pre no post yes" % nfreq)
ntimestep += nfreq
if me == 0: update(ntimestep)
if breakflag: break
if runflag: running = 1
else: running = 0
time.sleep(0.01)
lmp.command("run 0 pre no post yes")
|
