def __init__(self,
system,
nodeGrid='auto',
cellGrid='auto',
nocheck=False):
if nocheck:
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
if check.System(system, 'bc'):
if nodeGrid == 'auto':
nodeGrid = decomp.nodeGrid(system.comm.rank)
else:
nodeGrid = toInt3DFromVector(nodeGrid)
if cellGrid == 'auto':
raise Exception(
'Automatic cell size calculation not yet implemented'
)
else:
cellGrid = toInt3DFromVector(cellGrid)
for k in xrange(3):
if nodeGrid[k] * cellGrid[k] == 1:
print(("Warning! cellGrid[{}] has been "
"adjusted to 2 (was={})".format(
k, cellGrid[k])))
cellGrid[k] = 2
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
raise Exception(
'Error: could not create DomainDecomposition object')
def __init__(self,
system,
nodeGrid='auto',
cellGrid='auto',
nocheck=False):
# do sanity checks for the system first
if nocheck:
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
if check.System(system, 'bc'):
if nodeGrid == 'auto':
nodeGrid = decomp.nodeGrid(system.comm.rank)
else:
nodeGrid = toInt3DFromVector(nodeGrid)
if cellGrid == 'auto':
cellGrid = Int3D(2, 2, 2)
else:
cellGrid = toInt3DFromVector(cellGrid)
# minimum image convention check:
for k in range(3):
if nodeGrid[k] * cellGrid[k] == 1:
print(("Warning! cellGrid[{}] has been "
"adjusted to 2 (was={})".format(
k, cellGrid[k])))
cellGrid[k] = 2
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
print 'Error: could not create DomainDecomposition object'
def __init__(self, system,
nodeGrid='auto',
cellGrid='auto',
nocheck=False):
# do sanity checks for the system first
if nocheck:
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
if check.System(system, 'bc'):
if nodeGrid == 'auto':
nodeGrid = decomp.nodeGrid(system.comm.rank)
else:
nodeGrid = toInt3DFromVector(nodeGrid)
if cellGrid == 'auto':
cellGrid = Int3D(2,2,2)
else:
cellGrid = toInt3DFromVector(cellGrid)
# minimum image convention check:
for k in range(3):
if nodeGrid[k]*cellGrid[k] == 1 :
print(("Warning! cellGrid[{}] has been "
"adjusted to 2 (was={})".format(k, cellGrid[k])))
cellGrid[k] = 2
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
print 'Error: could not create DomainDecomposition object'
def generate_system(add_particles_array):
rc = 2.5
skin = 0.3
timestep = 0.005
temperature = 1.0
comm = MPI.COMM_WORLD
particles_per_direction = 64
x, y, z, Lx, Ly, Lz, vx, vy, vz = generate_particles(
particles_per_direction)
num_particles = len(x)
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
nodeGrid = decomp.nodeGrid(comm.size, size, rc, skin)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
system.storage = espressopp.storage.DomainDecomposition(
system, nodeGrid, cellGrid)
if add_particles_array:
tstart = time.time()
props = [
'id', 'type', 'mass', 'posx', 'posy', 'posz', 'vx', 'vy', 'vz'
]
ids = np.arange(1, num_particles + 1)
types = np.zeros(num_particles)
mass = np.ones(num_particles)
new_particles = np.stack((ids, types, mass, x, y, z, vx, vy, vz),
axis=-1)
tprep = time.time() - tstart
tstart = time.time()
system.storage.addParticlesArray(new_particles, *props)
tadd = time.time() - tstart
else:
tstart = time.time()
props = ['id', 'type', 'mass', 'pos', 'v']
new_particles = []
for i in range(num_particles):
new_particles.append([
i + 1, 0, 1.0,
Real3D(x[i], y[i], z[i]),
Real3D(vx[i], vy[i], vz[i])
])
tprep = time.time() - tstart
tstart = time.time()
system.storage.addParticles(new_particles, *props)
tadd = time.time() - tstart
return num_particles, tprep, tadd
def generate_system():
rc = 2.5
skin = 0.3
timestep = 0.005
temperature = 1.0
comm = MPI.COMM_WORLD
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
nodeGrid = decomp.nodeGrid(comm.size, size, rc, skin)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
return system
def __init__(self,
system,
nodeGrid='auto',
neiListx='auto',
neiListy='auto',
neiListz='auto',
nocheck=False):
# do sanity checks for the system first
if nocheck:
self.next_id = 0
self.pmiinit(system, nodeGrid, neiListx, neiListy,
neiListz) # H check
else:
if check.System(system, 'bc'):
if nodeGrid == 'auto':
nodeGrid = decomp.nodeGrid(system.comm.rank)
else:
nodeGrid = toInt3DFromVector(nodeGrid)
#if cellGrid == 'auto':
# cellGrid = Int3D(2,2,2)
#else:
# cellGrid = cellGrid
if neiListx == 'auto':
neiListx = neiListx
else:
neiListx = neiListx
if neiListy == 'auto':
neiListy = neiListy
else:
neiListy = neiListy
if neiListz == 'auto':
neiListz = neiListz
else:
neiListz = neiListz
# minimum image convention check:
self.next_id = 0
self.pmiinit(system, nodeGrid, neiListx, neiListy,
neiListz)
else:
print 'Error: could not create DomainDecomposition object'
def __init__(self, system, nodeGrid='auto', cellGrid='auto', nocheck=False):
if nocheck:
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
if check.System(system, 'bc'):
if nodeGrid == 'auto':
nodeGrid = decomp.nodeGrid(system.comm.rank)
else:
nodeGrid = toInt3DFromVector(nodeGrid)
if cellGrid == 'auto':
raise Exception('Automatic cell size calculation not yet implemented')
else:
cellGrid = toInt3DFromVector(cellGrid)
for k in xrange(3):
if nodeGrid[k]*cellGrid[k] == 1:
print(("Warning! cellGrid[{}] has been "
"adjusted to 2 (was={})".format(k, cellGrid[k])))
cellGrid[k] = 2
self.next_id = 0
self.pmiinit(system, nodeGrid, cellGrid)
else:
raise Exception('Error: could not create DomainDecomposition object')
#types, bonds, angles, dihedrals, x, y, z, vx, vy, vz, Lx, Ly, Lz = gromacs.read(grofile,topfile)
#defaults, types, masses, charges, atomtypeparameters, bondtypes, bondtypeparams, angletypes, angletypeparams, exclusions, x, y, z, vx, vy, vz, Lx, Ly, Lz = gromacs.read(grofile,topfile)
num_particles = len(x)
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
print size
sys.stdout.write('Setting up simulation ...\n')
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(comm.size)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
system.storage = espressopp.storage.DomainDecomposition(
system, nodeGrid, cellGrid)
# setting up GROMACS interaction stuff
# create a force capped Lennard-Jones interaction that uses a verlet list
verletlist = espressopp.VerletList(system, rc)
interaction = espressopp.interaction.VerletListLennardJonesGromacs(verletlist)
# add particles to the system and then decompose
props = ['id', 'pos', 'v', 'type', 'mass', 'q']
allParticles = []
for pid in range(num_particles):
part = [
pid + 1,
# number of AT particles
num_particles = len(x)
# set up the system
sys.stdout.write('Setting up simulation ...\n')
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(comm.size)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
# (H-)AdResS domain decomposition
system.storage = espressopp.storage.DomainDecompositionAdress(system, nodeGrid, cellGrid)
# prepare AT particles
allParticlesAT = []
allParticles = []
tuples = []
for pidAT in range(num_particles):
allParticlesAT.append([pidAT, # add here these particles just temporarily
Real3D(x[pidAT], y[pidAT], z[pidAT]), # position
Real3D(vx[pidAT], vy[pidAT], vz[pidAT]), # velocity
Real3D(0, 0, 0), # force
# number of AT particles
num_particles = len(x)
# set up the system
sys.stdout.write('Setting up simulation ...\n')
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(comm.size, size, rc, skin)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
# (H-)AdResS domain decomposition
system.storage = espressopp.storage.DomainDecompositionAdress(
system, nodeGrid, cellGrid)
# prepare AT particles
allParticlesAT = []
allParticles = []
tuples = []
for pidAT in range(num_particles):
allParticlesAT.append([
pidAT, # add here these particles just temporarily!
Real3D(x[pidAT], y[pidAT], z[pidAT]), # position
Real3D(vx[pidAT], vy[pidAT], vz[pidAT]), # velocity
# Random Number Generator
xs = time.time()
seed = int(xs % int(xs) * 10000000000)
print "RNG Seed:", seed
rng = espressopp.esutil.RNG()
rng.seed(seed)
system.rng = rng
# Boundary conditions and skin
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
# H-New
# Communication, storage and grids
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(size, rc, skin, comm.size, ex_size + hy_size,
ratioMS, 0, [1, 0, 0]) # The 0 is for the IdealGas
print nodeGrid
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
cellGrid, neiListx, neiListy, neiListz = decomp.neiListAdress(
nodeGrid, cellGrid, rc, skin, ex_size + hy_size, adrCenter, ratioMS, False,
False, [1, 0, 0]) # The 0 is for the IdealGas
print 'nei List x', neiListx
print 'nei List y', neiListy
print 'nei List z', neiListz
system.storage = espressopp.storage.DomainDecompositionAdress(
system, nodeGrid, cellGrid, neiListx, neiListy, neiListz)
# setting up GROMACS interaction stuff
# create a force capped Lennard-Jones interaction that uses a verlet list
verletlist = espressopp.VerletListAdress(system,
def test_PIAdResS(self):
print 'param =', self.param
constkinmass = self.param['constkinmass']
PILE = self.param['PILE']
realkinmass = self.param['realkinmass']
centroidthermostat = self.param['centroidthermostat']
KTI = self.param['KTI']
speedupInterAtom = self.param['speedupInterAtom']
speedupFreezeRings = self.param['speedupFreezeRings']
spherical_adress = self.param['spherical_adress']
nb_forcefield_setup = self.param['nb_forcefield_setup']
energy_before = self.param['energy_before']
energy_after = self.param['energy_after']
steps = 10
timestep_short = 0.001 / 16.0
multiplier_short_to_medium = 4
multiplier_medium_to_long = 4
interaction_cutoff = 0.84
potential_cutoff = 0.78
skin = 0.1
gamma = 0.0
temp = 2.50266751
if KTI:
ex_size = 100.0
else:
ex_size = 1.0
hy_size = 1.5
nTrotter = 4
clmassmultiplier = 100.0
PILElambda = 0.0
CMDparameter = 1.0
tabFEC_H = "FEC_H.dat"
tabFEC_O = "FEC_O.dat"
tabTHDF_H = "ThdForce_H.dat"
tabTHDF_O = "ThdForce_O.dat"
tabAngle = "tableESP_angle.dat"
tabBondHH = "tableESP_bondHH.dat"
tabBondOH = "tableESP_bondOH.dat"
tabHW_HW = "tableESP_HW_HW.dat"
tabHW_OW = "tableESP_HW_OW.dat"
tabOW_OW = "tableESP_OW_OW.dat"
pid, types, x, y, z, vx, vy, vz, Lx, Ly, Lz = espressopp.tools.readxyz(
"input_test.xyz")
masses = []
for item in types:
if item == 1:
masses.append(15.9994)
else:
masses.append(1.008)
num_Trotter_beads = len(x)
num_atoms = len(x) / nTrotter
size = (Lx, Ly, Lz)
system = espressopp.System()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(comm.size)
cellGrid = decomp.cellGrid(size, nodeGrid, interaction_cutoff, skin)
system.rng = espressopp.esutil.RNG()
system.storage = espressopp.storage.DomainDecompositionAdress(
system, nodeGrid, cellGrid)
props = ['id', 'pos', 'v', 'f', 'pib', 'type', 'mass', 'adrat']
allParticlesAT = []
allParticles = []
tuples = []
for pid_trotter in range(num_Trotter_beads):
allParticlesAT.append([
pid_trotter + 1,
Real3D(x[pid_trotter], y[pid_trotter], z[pid_trotter]),
Real3D(vx[pid_trotter], vy[pid_trotter], vz[pid_trotter]),
Real3D(0, 0, 0), pid_trotter % nTrotter + 1,
types[pid_trotter], masses[pid_trotter], 1
])
for pid_atom in range(num_atoms):
tmptuple = [pid_atom + num_Trotter_beads + 1]
for pid_trotter in range(nTrotter):
pid = pid_atom * nTrotter + pid_trotter
tmptuple.append((allParticlesAT[pid])[0])
firstParticleId = tmptuple[1]
cmp = allParticlesAT[firstParticleId - 1][1]
cmv = allParticlesAT[firstParticleId - 1][2]
allParticles.append([
pid_atom + num_Trotter_beads + 1,
Real3D(cmp[0], cmp[1], cmp[2]),
Real3D(cmv[0], cmv[1], cmv[2]),
Real3D(0, 0, 0), 0, types[pid_atom * nTrotter],
masses[pid_atom * nTrotter], 0
])
for pid_trotter in range(nTrotter):
pid = pid_atom * nTrotter + pid_trotter
allParticles.append([(allParticlesAT[pid])[0],
(allParticlesAT[pid])[1],
(allParticlesAT[pid])[2],
(allParticlesAT[pid])[3],
(allParticlesAT[pid])[4],
(allParticlesAT[pid])[5],
(allParticlesAT[pid])[6],
(allParticlesAT[pid])[7]])
tuples.append(tmptuple)
system.storage.addParticles(allParticles, *props)
ftpl = espressopp.FixedTupleListAdress(system.storage)
ftpl.addTuples(tuples)
system.storage.setFixedTuplesAdress(ftpl)
system.storage.decompose()
bondsOH = []
bondsHH = []
for part in range(num_atoms / 3):
bondsOH.append((num_Trotter_beads + 1 + 3 * part,
num_Trotter_beads + 1 + 3 * part + 1))
bondsOH.append((num_Trotter_beads + 1 + 3 * part,
num_Trotter_beads + 1 + 3 * part + 2))
bondsHH.append((num_Trotter_beads + 1 + 3 * part + 1,
num_Trotter_beads + 1 + 3 * part + 2))
fplOH = espressopp.FixedPairList(system.storage)
fplHH = espressopp.FixedPairList(system.storage)
fplOH.addBonds(bondsOH)
fplHH.addBonds(bondsHH)
angles = []
for part in range(num_atoms / 3):
angles.append((num_Trotter_beads + 1 + 3 * part + 1,
num_Trotter_beads + 1 + 3 * part,
num_Trotter_beads + 1 + 3 * part + 2))
ftl = espressopp.FixedTripleList(system.storage)
ftl.addTriples(angles)
vl = espressopp.VerletListAdress(system,
cutoff=interaction_cutoff,
adrcut=interaction_cutoff,
dEx=ex_size,
dHy=hy_size,
adrCenter=[Lx / 2, Ly / 2, Lz / 2],
exclusionlist=bondsOH + bondsHH,
sphereAdr=spherical_adress)
if nb_forcefield_setup == 1:
interNB = espressopp.interaction.VerletListPIadressTabulatedLJ(
vl, ftpl, nTrotter, speedupInterAtom)
elif nb_forcefield_setup == 2:
interNB = espressopp.interaction.VerletListPIadressNoDriftTabulated(
vl, ftpl, nTrotter, speedupInterAtom)
elif nb_forcefield_setup == 3:
interNB = espressopp.interaction.VerletListPIadressTabulated(
vl, ftpl, nTrotter, speedupInterAtom)
else:
raise ValueError(
"Wrong nb_forcefield_setup integer (only 1,2,3 accepted.")
potOOqm = espressopp.interaction.Tabulated(itype=3,
filename=tabOW_OW,
cutoff=potential_cutoff)
potHOqm = espressopp.interaction.Tabulated(itype=3,
filename=tabHW_OW,
cutoff=potential_cutoff)
potHHqm = espressopp.interaction.Tabulated(itype=3,
filename=tabHW_HW,
cutoff=potential_cutoff)
if nb_forcefield_setup == 1:
interNB.setPotentialQM(type1=1, type2=1, potential=potOOqm)
interNB.setPotentialQM(type1=1, type2=0, potential=potHOqm)
interNB.setPotentialQM(type1=0, type2=0, potential=potHHqm)
potOOcl = espressopp.interaction.LennardJones(
epsilon=temp,
sigma=0.25,
shift='auto',
cutoff=1.122462048309373 * 0.25)
interNB.setPotentialCL(type1=1, type2=1, potential=potOOcl)
elif nb_forcefield_setup == 2:
interNB.setPotential(type1=1, type2=1, potential=potOOqm)
interNB.setPotential(type1=1, type2=0, potential=potHOqm)
interNB.setPotential(type1=0, type2=0, potential=potHHqm)
elif nb_forcefield_setup == 3:
interNB.setPotentialQM(type1=1, type2=1, potential=potOOqm)
interNB.setPotentialQM(type1=1, type2=0, potential=potHOqm)
interNB.setPotentialQM(type1=0, type2=0, potential=potHHqm)
interNB.setPotentialCL(type1=1, type2=1, potential=potOOqm)
interNB.setPotentialCL(type1=1, type2=0, potential=potHOqm)
interNB.setPotentialCL(type1=0, type2=0, potential=potHHqm)
system.addInteraction(interNB)
potBondHH = espressopp.interaction.Tabulated(itype=3,
filename=tabBondHH)
potBondOH = espressopp.interaction.Tabulated(itype=3,
filename=tabBondOH)
interBondedHH = espressopp.interaction.FixedPairListPIadressTabulated(
system, fplHH, ftpl, potBondHH, nTrotter, speedupInterAtom)
interBondedOH = espressopp.interaction.FixedPairListPIadressTabulated(
system, fplOH, ftpl, potBondOH, nTrotter, speedupInterAtom)
system.addInteraction(interBondedHH)
system.addInteraction(interBondedOH)
potAngle = espressopp.interaction.TabulatedAngular(itype=3,
filename=tabAngle)
interAngle = espressopp.interaction.FixedTripleListPIadressTabulatedAngular(
system, ftl, ftpl, potAngle, nTrotter, speedupInterAtom)
system.addInteraction(interAngle)
integrator = espressopp.integrator.PIAdressIntegrator(
system=system,
verletlist=vl,
timestep=timestep_short,
sSteps=multiplier_short_to_medium,
mSteps=multiplier_medium_to_long,
nTrotter=nTrotter,
realKinMass=realkinmass,
constKinMass=constkinmass,
temperature=temp,
gamma=gamma,
centroidThermostat=centroidthermostat,
CMDparameter=CMDparameter,
PILE=PILE,
PILElambda=PILElambda,
CLmassmultiplier=clmassmultiplier,
speedup=speedupFreezeRings,
KTI=KTI)
if not KTI:
fec = espressopp.integrator.FreeEnergyCompensation(
system, center=[Lx / 2, Ly / 2, Lz / 2], ntrotter=nTrotter)
fec.addForce(itype=3, filename=tabFEC_O, type=1)
fec.addForce(itype=3, filename=tabFEC_H, type=0)
integrator.addExtension(fec)
thdf = espressopp.integrator.TDforce(system, vl)
thdf.addForce(itype=3, filename=tabTHDF_O, type=1)
thdf.addForce(itype=3, filename=tabTHDF_H, type=0)
integrator.addExtension(thdf)
if KTI:
for i in range(1, num_Trotter_beads + num_atoms + 1):
system.storage.modifyParticle(i, 'lambda_adrd', 0.0)
system.storage.modifyParticle(i, 'lambda_adr', 0.0)
system.storage.modifyParticle(
i, 'varmass',
clmassmultiplier * system.storage.getParticle(i).mass)
system.storage.decompose()
espressopp.tools.AdressDecomp(system, integrator)
Eb = interBondedOH.computeEnergy() + interBondedHH.computeEnergy()
EAng = interAngle.computeEnergy()
ELj = interNB.computeEnergy()
Ek = integrator.computeKineticEnergy()
EPI = integrator.computeRingEnergy()
if KTI == False:
Ecorr = fec.computeCompEnergy() + thdf.computeTDEnergy()
else:
Ecorr = 0.0
energy_before_thistest = Ek + Eb + EAng + ELj + EPI + Ecorr
integrator.run(steps)
Eb = interBondedOH.computeEnergy() + interBondedHH.computeEnergy()
EAng = interAngle.computeEnergy()
ELj = interNB.computeEnergy()
Ek = integrator.computeKineticEnergy()
EPI = integrator.computeRingEnergy()
if KTI == False:
Ecorr = fec.computeCompEnergy() + thdf.computeTDEnergy()
else:
Ecorr = 0.0
energy_after_thistest = Ek + Eb + EAng + ELj + EPI + Ecorr
self.assertAlmostEqual(energy_before_thistest, energy_before, places=5)
self.assertAlmostEqual(energy_after_thistest, energy_after, places=5)
######################################################################
### IT SHOULD BE UNNECESSARY TO MAKE MODIFICATIONS BELOW THIS LINE ###
######################################################################
sys.stdout.write('Setting up simulation ...\n')
x, y, z, Lx, Ly, Lz, vx, vy, vz = lammps.read('espressopp_lennard_jones.start')
num_particles = len(x)
density = num_particles / (Lx * Ly * Lz)
size = (Lx, Ly, Lz)
system = espressopp.System()
system.rng = espressopp.esutil.RNG()
system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
system.skin = skin
comm = MPI.COMM_WORLD
nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
# add particles to the system and then decompose
props = ['id', 'type', 'mass', 'pos', 'v']
new_particles = []
for i in range(num_particles):
part = [i + 1, 0, 1.0, Real3D(x[i], y[i], z[i]), Real3D(vx[i], vy[i], vz[i])]
new_particles.append(part)
system.storage.addParticles(new_particles, *props)
system.storage.decompose()
# all particles interact via a LJ interaction (use Verlet lists)
vl = espressopp.VerletList(system, cutoff=rc+system.skin)
#potLJ = espressopp.interaction.LennardJones(epsilon=1.0, sigma=1.0, cutoff=rc, shift=False)
