def __init__(self, NumberOfSystems = 4, RNG = None):
print "+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
print "+ Due to a recent change in the design of ESPResSo++ the Parallel Tempering +"
print "+ Class is not available in the current version. This Class will be back soon. +"
print "+ Multisystem simulations are still possible but have to be setup manually. +"
print "+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
return 0
if (RNG == None):
print "ERROR: ParallelTempering needs a random number generator"
else:
if (NumberOfSystems < 2):
print "ERROR: Parallel Tempering needs at least 2 systems to be able to work"
else:
self._RNG = RNG
self._multisystem = MultiSystem()
self._nsystems = NumberOfSystems
self._cpugroup = []
self._comm = []
self._thermostat = []
self._ncpustotal = pmi.size
self._ncpuspersystem = self._ncpustotal / self._nsystems
self._oddeven = 0
if (self._ncpuspersystem * self._nsystems != self._ncpustotal):
print "ERROR: Number of Parallel Tempering systems times CPUs per system does not match total number of CPUs"
else:
for i in range(self._nsystems):
self._cpugroup.append( range(i * self._ncpuspersystem, (i+1) * self._ncpuspersystem) )
self._comm.append(pmi.Communicator(self._cpugroup[i]))
class ParallelTempering(object):
def __init__(self, NumberOfSystems = 4, RNG = None):
print "+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
print "+ Due to a recent change in the design of ESPResSo++ the Parallel Tempering +"
print "+ Class is not available in the current version. This Class will be back soon. +"
print "+ Multisystem simulations are still possible but have to be setup manually. +"
print "+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++"
return 0
if (RNG == None):
print "ERROR: ParallelTempering needs a random number generator"
else:
if (NumberOfSystems < 2):
print "ERROR: Parallel Tempering needs at least 2 systems to be able to work"
else:
self._RNG = RNG
self._multisystem = MultiSystem()
self._nsystems = NumberOfSystems
self._cpugroup = []
self._comm = []
self._thermostat = []
self._ncpustotal = pmi.size
self._ncpuspersystem = self._ncpustotal / self._nsystems
self._oddeven = 0
if (self._ncpuspersystem * self._nsystems != self._ncpustotal):
print "ERROR: Number of Parallel Tempering systems times CPUs per system does not match total number of CPUs"
else:
for i in range(self._nsystems):
self._cpugroup.append( range(i * self._ncpuspersystem, (i+1) * self._ncpuspersystem) )
self._comm.append(pmi.Communicator(self._cpugroup[i]))
def startDefiningSystem(self,n):
if not (n in range(0,self._nsystems)):
print "ERROR: System number must be between 0 and ",self._nsystems
else:
pmi.activate(self._comm[n])
self._multisystem.beginSystemDefinition()
def endDefiningSystem(self,n):
if not (n in range(0,self._nsystems)):
print "ERROR: System number must be between 0 and ",self._nsystems
else:
pmi.deactivate(self._comm[n])
def getNumberOfSystems(self):
return self._nsystems
def getNumberOfCPUsPerSystem(self):
return self._ncpuspersystem
def setIntegrator(self, integrator, thermostat):
self._multisystem.setIntegrator(integrator)
self._thermostat.append(thermostat)
def setAnalysisE(self, analysisE):
self._multisystem.setAnalysisPotential(analysisE)
def setAnalysisT(self, analysisT):
self._multisystem.setAnalysisTemperature(analysisT)
def setAnalysisNPart(self,analysisNPart):
self._multisystem.setAnalysisNPart(analysisNPart)
def run(self, nsteps):
self._multisystem.runIntegrator(nsteps)
def exchange(self):
if self._oddeven == 0:
self._oddeven = 1
else:
self._oddeven = 0;
energies = self._multisystem.runAnalysisPotential()
temperatures = self._multisystem.runAnalysisTemperature()
nparts = self._multisystem.runAnalysisNPart()
print "energies = ", energies
print "temperatures = ", temperatures
for i in range(len(energies)/2):
m = 2 * i + self._oddeven
n = m + 1
if n<len(energies):
metro = self._RNG.random()
t1 = temperatures[m]
t2 = temperatures[n]
e1 = energies[m]
e2 = energies[n]
n1 = nparts[m]
n2 = nparts[n]
delta = (1/t2-1/t1)*(e1/n1-e2/n2)
if delta <= 0:
exyesno = 'yes'
else:
if exp(-delta) > metro:
exyesno = 'yes'
else:
exyesno = 'no'
print "systems %i and %i: dE=%10.5f random=%10.5f ==> exchange: %s" % (m, n, delta, metro, exyesno)
if exyesno=='yes':
# exchange temperature of system[n] <--> system[m]
pmi.activate(self._comm[n])
self._multisystem.beginSystemDefinition()
self._thermostat[n].temperature = t1
pmi.deactivate(self._comm[n])
pmi.activate(self._comm[m])
self._multisystem.beginSystemDefinition()
self._thermostat[m].temperature = t2
pmi.deactivate(self._comm[m])
