best["vfraction"] = vfraction
best["vversion"] = asapversion
if isbetter[1]:
best["lwhen"] = when
best["lcpu"] = lcpu
best["lwall"] = lwall
best["lfraction"] = lfraction
best["lversion"] = asapversion
database[key] = best
newfilename = dbfilename + ".new"
bakfilename = dbfilename + ".bak"
cPickle.dump(database, open(newfilename, "w"), 1)
if founddb:
os.rename(dbfilename, bakfilename)
os.rename(newfilename, dbfilename)
now=time.strftime("%Y/%m/%d %H:%M")
version = asapversion.split()[2]
compiler = asapversion.split("'")[1]
logline = ( "%-20s %s tot=%-6.2f %6.2f %6.2f %-2.0f %6.2f %6.2f %-2.0f ver %s %s"
% (fullhost[:20], now, vcpu+lcpu, vcpu, vwall, vfraction*100,
lcpu, lwall, lfraction*100, version, compiler))
print "\nLog line:"
print logline
logfile = open(logfilename, "a")
logfile.write(logline+"\n")
logfile.close()
report_timing()
from asap3 import *
from asap3.Timing import report_timing
from ase.lattice.cubic import FaceCenteredCubic
import time
nsteps = 10
start = time.time()
if len(sys.argv) >= 2 and sys.argv[1] == '-t':
AsapThreads()
if len(sys.argv) >= 2 and sys.argv[1] == '-T':
AsapThreads(6)
atoms = FaceCenteredCubic(size=(100,100,50), symbol='Cu')
atoms.set_calculator(EMT())
print "Number of atoms:", len(atoms)
d = 0.1
pos = atoms.arrays['positions'] # Nasty!
for i in range(nsteps):
pos[50][0] += d
d = -d
f = atoms.get_forces()
report_timing()
print "Wall time elapsed:", time.time() - start