EHN: Heterogeneous Spatial Dom. Decomp. Algorithm (HeSpaDDA) part 1 r…

…ev 4
espressopp · Jan 17, 2018 · 345f9ca · 345f9ca
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diff --git a/bench/lennard_jones/espressopp/espressopp_lennard_jones.py b/bench/lennard_jones/espressopp/espressopp_lennard_jones.py
@@ -87,7 +87,7 @@ def openmpi_workaround():
 system.bc = espressopp.bc.OrthorhombicBC(system.rng, size)
 system.skin = skin
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/bench/polymer_melt/espressopp/espressopp_polymer_melt.py b/bench/polymer_melt/espressopp/espressopp_polymer_melt.py
@@ -57,7 +57,7 @@
 system.bc = espresso.bc.OrthorhombicBC(system.rng, size)
 system.skin = skin
 comm = MPI.COMM_WORLD
-nodeGrid = espresso.tools.decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = espresso.tools.decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = espresso.tools.decomp.cellGrid(size,nodeGrid,rc,skin)
 system.storage = espresso.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/bench/polymer_melt/espressopp/espressopp_polymer_melt_tabulated.py b/bench/polymer_melt/espressopp/espressopp_polymer_melt_tabulated.py
@@ -62,7 +62,7 @@
 system.bc = espresso.bc.OrthorhombicBC(system.rng, size)
 system.skin = skin
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espresso.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/doc/ug/tutorial.LennardJones.rst b/doc/ug/tutorial.LennardJones.rst
@@ -17,7 +17,7 @@ Lets just copy and paste the beginning from the "System Setup" tutorial:
 >>> system.skin    = skin
 >>> nodeGrid       = (1,1,1)
 >>> cellGrid       = (1,1,1)
->>> nodeGrid       = espressopp.tools.decomp.nodeGrid(box,maxcutoff,skin,espressopp.MPI.COMM_WORLD.size)
+>>> nodeGrid       = espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,maxcutoff,skin)
 >>> cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, maxcutoff, skin)
 >>> ddstorage      = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 >>> system.storage = ddstorage

diff --git a/doc/ug/tutorial.PolymerMelt.rst b/doc/ug/tutorial.PolymerMelt.rst
@@ -25,7 +25,7 @@ First the system with the excluded volume interaction (WCA, Lennard Jones type)
 >>> system.rng     = espressopp.esutil.RNG()
 >>> system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
 >>> system.skin    = skin
->>> nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,espressopp.MPI.COMM_WORLD.size)
+>>> nodeGrid       = espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,rc,skin)
 >>> cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
 >>> system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 >>> interaction    = espressopp.interaction.VerletListLennardJones(espressopp.VerletList(system, cutoff=rc))

diff --git a/doc/ug/tutorial.SystemSetup.rst b/doc/ug/tutorial.SystemSetup.rst
@@ -65,7 +65,7 @@ In the most simple case, if you want to use only one CPU, the *nodeGrid* and the
 In general you don't need to take care of that yourself. Just use the corresponding |espp| routines to
 calculate a reasonable  *nodeGrid* and *cellGrid*:
 
->>> nodeGrid       = espressopp.tools.decomp.nodeGrid(box,maxcutoff,skin,espressopp.MPI.COMM_WORLD.size)
+>>> nodeGrid       = espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,maxcutoff,skin)
 >>> cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, maxcutoff, skin)
 
 Now we have all the ingredients we need for the *domain decomposition* storage of our system:

diff --git a/examples/adress/fadress_protein/ubiquitin.py b/examples/adress/fadress_protein/ubiquitin.py
@@ -240,7 +240,7 @@
 # get the number of CPUs to use
 NCPUs              = espressopp.MPI.COMM_WORLD.size
 # calculate a regular 3D grid according to the number of CPUs available
-nodeGrid           = espressopp.tools.decomp.nodeGrid(box,nbCutoff,skin,NCPUs)
+nodeGrid           = espressopp.tools.decomp.nodeGrid(NCPUs,box,nbCutoff,skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, nbCutoff, skin)
 # create a domain decomposition particle storage with the calculated nodeGrid and cellGrid

diff --git a/examples/adress/fadress_selfadjusting/peptide-adres-selfadjusting.py b/examples/adress/fadress_selfadjusting/peptide-adres-selfadjusting.py
@@ -229,7 +229,7 @@
 # get the number of CPUs to use
 NCPUs              = espressopp.MPI.COMM_WORLD.size
 # calculate a regular 3D grid according to the number of CPUs available
-nodeGrid           = espressopp.tools.decomp.nodeGrid(box,nbCutoff,skin,NCPUs)
+nodeGrid           = espressopp.tools.decomp.nodeGrid(NCPUs,box,nbCutoff,skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, nbCutoff, skin)
 # create a domain decomposition particle storage with the calculated nodeGrid and cellGrid

diff --git a/examples/adress/fadress_tetraliquid/adress.py b/examples/adress/fadress_tetraliquid/adress.py
@@ -85,7 +85,7 @@ def writeTabFile(pot, name, N, low=0.0, high=2.5, body=2):
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 
 # AdResS domain decomposition

diff --git a/examples/adress/hadress_tetraliquid/hadress_tetraliquid_FEC/hadressDensityFEC.py b/examples/adress/hadress_tetraliquid/hadress_tetraliquid_FEC/hadressDensityFEC.py
@@ -79,7 +79,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 
 # (H-)AdResS domain decomposition

diff --git a/examples/adress/hadress_tetraliquid/hadress_tetraliquid_FEC/hadressPressureFEC.py b/examples/adress/hadress_tetraliquid/hadress_tetraliquid_FEC/hadressPressureFEC.py
@@ -78,7 +78,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 
 # (H-)AdResS domain decomposition

diff --git a/examples/adress/hadress_tetraliquid/hadress_tetraliquid_KTI/hadressKTI.py b/examples/adress/hadress_tetraliquid/hadress_tetraliquid_KTI/hadressKTI.py
@@ -75,7 +75,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 
 # (H-)AdResS domain decomposition

diff --git a/examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/hadress.py b/examples/adress/hadress_tetraliquid/hadress_tetraliquid_plain/hadress.py
@@ -74,7 +74,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 
 # (H-)AdResS domain decomposition

diff --git a/examples/adress/hadress_water/water.py b/examples/adress/hadress_water/water.py
@@ -93,7 +93,7 @@
 
 # communication, storage and cell/node grid
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecompositionAdress(system, nodeGrid, cellGrid)
 

diff --git a/examples/electrostatics/electrostatics_example.py b/examples/electrostatics/electrostatics_example.py
@@ -87,7 +87,7 @@
 temperature       = 1.0
 coulomb_prefactor = bjerrumlength * temperature
 
-nodeGrid          = espressopp.tools.decomp.nodeGrid(box,rspacecutoff,skin,MPI.COMM_WORLD.size)
+nodeGrid          = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rspacecutoff,skin)
 cellGrid          = espressopp.tools.decomp.cellGrid(box, nodeGrid, rspacecutoff, skin)
 
 print ''

diff --git a/examples/ewald/ewald.py b/examples/ewald/ewald.py
@@ -107,7 +107,7 @@ def readingDesernoForcesFile():
 temperature    = 1.0
 coulomb_prefactor = bjerrumlength * temperature
 
-nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rspacecutoff,skin,MPI.COMM_WORLD.size)
+nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rspacecutoff,skin)
 cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rspacecutoff, skin)
 system         = espressopp.System()
 system.rng     = espressopp.esutil.RNG()

diff --git a/examples/lattice_boltzmann/extForces/gravity_like.py b/examples/lattice_boltzmann/extForces/gravity_like.py
@@ -33,7 +33,7 @@
 system, integrator = espressopp.standard_system.Default(box=box)
 
 # calculate CPU nodeGrid based on the number of CPUs
-nodeGrid = espressopp.tools.decomp.nodeGrid_OLD(espressopp.MPI.COMM_WORLD.size)
+nodeGrid = espressopp.tools.decomp.nodeGridSimple(espressopp.MPI.COMM_WORLD.size)
 
 # LATTICE BOLTZMANN (LB) INITIALIZATION
 # define an lb object and connect to the integrator

diff --git a/examples/lattice_boltzmann/extForces/sin_like_with_temp.py b/examples/lattice_boltzmann/extForces/sin_like_with_temp.py
@@ -33,7 +33,7 @@
 system, integrator = espressopp.standard_system.Default(box=box)
 
 # calculate CPU nodeGrid based on the number of CPUs
-nodeGrid = espressopp.tools.decomp.nodeGrid_OLD(espressopp.MPI.COMM_WORLD.size)
+nodeGrid = espressopp.tools.decomp.nodeGridSimple(espressopp.MPI.COMM_WORLD.size)
 
 # LATTICE BOLTZMANN (LB) INITIALIZATION
 # define an lb object and connect to the integrator

diff --git a/examples/lattice_boltzmann/lb_md_coupling.py b/examples/lattice_boltzmann/lb_md_coupling.py
@@ -34,7 +34,7 @@
 integrator.dt  = 0.005
 
 # define a LB grid
-nodeGrid=espressopp.tools.decomp.nodeGrid_OLD(espressopp.MPI.COMM_WORLD.size)
+nodeGrid=espressopp.tools.decomp.nodeGridSimple(espressopp.MPI.COMM_WORLD.size)
 lb = espressopp.integrator.LatticeBoltzmann(system, nodeGrid)
 integrator.addExtension(lb)
 

diff --git a/examples/lennard_jones/lennard_jones.py b/examples/lennard_jones/lennard_jones.py
@@ -142,7 +142,7 @@
 # get the number of CPUs to use
 NCPUs              = espressopp.MPI.COMM_WORLD.size
 # calculate a regular 3D grid according to the number of CPUs available
-nodeGrid           = espressopp.tools.decomp.nodeGrid(box,warmup_cutoff, skin,NCPUs)
+nodeGrid           = espressopp.tools.decomp.nodeGrid(NCPUs,box,warmup_cutoff, skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, warmup_cutoff, skin)
 # create a domain decomposition particle storage with the calculated nodeGrid and cellGrid

diff --git a/examples/lennard_jones_93_wall/lennard_jones_93_wall.py b/examples/lennard_jones_93_wall/lennard_jones_93_wall.py
@@ -92,7 +92,7 @@ def reset_velocity(system, n):
 system.rng     = espressopp.esutil.RNG()
 system.bc      = espressopp.bc.SlabBC(system.rng, box)
 system.skin    = skin
-nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,MPI.COMM_WORLD.size)
+nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rc,skin)
 cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/examples/lennard_jones_em/lennard_jones.py b/examples/lennard_jones_em/lennard_jones.py
@@ -108,7 +108,7 @@
 # get the number of CPUs to use
 NCPUs              = espressopp.MPI.COMM_WORLD.size
 # calculate a regular 3D grid according to the number of CPUs available
-nodeGrid           = espressopp.tools.decomp.nodeGrid(box,r_cutoff,skin,NCPUs)
+nodeGrid           = espressopp.tools.decomp.nodeGrid(NCPUs,box,r_cutoff,skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, r_cutoff, skin)
 # create a domain decomposition particle storage with the calculated nodeGrid and cellGrid

diff --git a/examples/lj_cos/lj_cos.py b/examples/lj_cos/lj_cos.py
@@ -43,7 +43,7 @@
 system.rng     = espressopp.esutil.RNG()
 system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
 system.skin    = skin
-nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,espressopp.MPI.COMM_WORLD.size)
+nodeGrid       = espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,rc,skin)
 cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/examples/local_pressure_tensor/local_pressure_tensor.py b/examples/local_pressure_tensor/local_pressure_tensor.py
@@ -55,7 +55,7 @@
 
 comm = MPI.COMM_WORLD
 
-nodeGrid = espressopp.tools.decomp.nodeGrid(box,rc,skin,comm.size)
+nodeGrid = espressopp.tools.decomp.nodeGrid(comm.size,box,rc,skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
 # create a domain decomposition particle storage with the specified nodeGrid and cellGrid

diff --git a/examples/parallel_tempering/parallel_tempering.py b/examples/parallel_tempering/parallel_tempering.py
@@ -68,7 +68,7 @@
     system.bc            = bc
     system.rng           = rng
     system.skin          = skin
-    nodeGrid             = espressopp.tools.decomp.nodeGrid(boxsize,rc,skin,pt.getNumberOfCPUsPerSystem())
+    nodeGrid             = espressopp.tools.decomp.nodeGrid(pt.getNumberOfCPUsPerSystem(),boxsize,rc,skin)
     cellGrid             = espressopp.tools.decomp.cellGrid(boxsize,nodeGrid,rc,skin)
     storage              = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid, nocheck=True)
     system.storage       = storage

diff --git a/examples/pathintegral_water/water.py b/examples/pathintegral_water/water.py
@@ -90,7 +90,7 @@ def genTabPotentials(tabfilesnb):
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/examples/polystyrene_gromacs/polystyrene.py b/examples/polystyrene_gromacs/polystyrene.py
@@ -118,7 +118,7 @@ def genTabPotentials(tabfilesnb):
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/examples/simpleGromacs/simpleGromacs.py b/examples/simpleGromacs/simpleGromacs.py
@@ -89,7 +89,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/examples/stillinger_weber_Si/stillinger_weber_silicon.py b/examples/stillinger_weber_Si/stillinger_weber_silicon.py
@@ -99,7 +99,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(box,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,box,rc,skin)
 cellGrid = decomp.cellGrid(box, nodeGrid, rc, skin)
 
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)

diff --git a/examples/thd_integration_solvation/methanol-TI.py b/examples/thd_integration_solvation/methanol-TI.py
@@ -248,7 +248,7 @@
 # get the number of CPUs to use
 NCPUs              = espressopp.MPI.COMM_WORLD.size
 # calculate a regular 3D grid according to the number of CPUs available
-nodeGrid           = espressopp.tools.decomp.nodeGrid(box,nbCutoff,skin,NCPUs)
+nodeGrid           = espressopp.tools.decomp.nodeGrid(NCPUs,box,nbCutoff,skin)
 # calculate a 3D subgrid to speed up verlet list builds and communication
 cellGrid           = espressopp.tools.decomp.cellGrid(box, nodeGrid, nbCutoff, skin)
 # create a domain decomposition particle storage with the calculated nodeGrid and cellGrid

diff --git a/examples/water_gromacs/water.py b/examples/water_gromacs/water.py
@@ -76,7 +76,7 @@
 system.skin = skin
 
 comm = MPI.COMM_WORLD
-nodeGrid = decomp.nodeGrid(size,rc,skin,comm.size)
+nodeGrid = decomp.nodeGrid(comm.size,size,rc,skin)
 cellGrid = decomp.cellGrid(size, nodeGrid, rc, skin)
 system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 
@@ -170,6 +170,3 @@
 sys.stdout.write('Integration steps = %d\n' % integrator.step)
 sys.stdout.write('CPU time = %.1f\n' % (end_time - start_time))
 
-
-
-
diff --git a/src/integrator/LatticeBoltzmann.py b/src/integrator/LatticeBoltzmann.py
@@ -72,8 +72,8 @@
     >>> # initialize empty default system with the created cubic box.
     >>> system, integrator = espressopp.standard_system.Default(box)
     >>>
-    >>> # nodeGrid is determined based on the number of CPUs used for simulation
-    >>> nodeGrid=espressopp.tools.decomp.nodeGrid(box,rc,skin,espressopp.MPI.COMM_WORLD.size)
+    >>> # nodeGrid is determined based on the number of CPUs used for simulation among others
+    >>> nodeGrid=espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,rc,skin)
     >>>
     >>> # initialize lb object. The dimensions of the lattice are obtained from the
     >>> # system's box dimensions employing lattice spacing 1.
@@ -131,7 +131,7 @@
         
         >>> # it is advised to set nodeGrid by internal ESPResSo++ function
         >>> # based on the number of CPUs
-        >>> nodeGrid=espressopp.tools.decomp.nodeGrid(box,rc,skin,espressopp.MPI.COMM_WORLD.size)
+        >>> nodeGrid=espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,rc,skin)
 
 
     .. py:data:: real a = 1.
@@ -203,7 +203,7 @@
         >>> system, integrator = espressopp.standard_system.LennardJones(N, box, temperature=T)
         >>>
         >>> # nodeGrid is determined based on the number of CPUs used for simulation
-        >>> nodeGrid=espressopp.tools.decomp.nodeGrid(box,rc,skin,espressopp.MPI.COMM_WORLD.size)
+        >>> nodeGrid=espressopp.tools.decomp.nodeGrid(espressopp.MPI.COMM_WORLD.size,box,rc,skin)
         >>>
         >>> # initialize lb object. The dimensions of the lattice are obtained from the
         >>> # system's box dimensions employing lattice spacing 1.

diff --git a/src/standard_system/Default.py b/src/standard_system/Default.py
@@ -47,7 +47,7 @@ def Default(box, rc=1.12246, skin=0.3, dt=0.005, temperature=None):
   system.rng     = espressopp.esutil.RNG()
   system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
   system.skin    = skin
-  nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,MPI.COMM_WORLD.size)
+  nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rc,skin)
   cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
   system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/src/standard_system/LennardJones.py b/src/standard_system/LennardJones.py
@@ -79,7 +79,7 @@ def LennardJones(num_particles, box=(0,0,0), rc=1.12246, skin=0.3, dt=0.005, eps
   system.rng     = espressopp.esutil.RNG()
   system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
   system.skin    = skin
-  nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,MPI.COMM_WORLD.size)
+  nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rc,skin)
   cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
   system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
   interaction    = espressopp.interaction.VerletListLennardJones(espressopp.VerletList(system, cutoff=rc))

diff --git a/src/standard_system/Minimal.py b/src/standard_system/Minimal.py
@@ -53,7 +53,7 @@ def Minimal(num_particles, box, rc=1.12246, skin=0.3, dt=0.005, temperature=None
   system.rng     = espressopp.esutil.RNG()
   system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
   system.skin    = skin
-  nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,MPI.COMM_WORLD.size)
+  nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rc,skin)
   cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
   system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
 

diff --git a/src/standard_system/PolymerMelt.py b/src/standard_system/PolymerMelt.py
@@ -82,7 +82,7 @@ def PolymerMelt(num_chains, monomers_per_chain, box=(0,0,0), bondlen=0.97, rc=1.
   system.rng     = espressopp.esutil.RNG()
   system.bc      = espressopp.bc.OrthorhombicBC(system.rng, box)
   system.skin    = skin
-  nodeGrid       = espressopp.tools.decomp.nodeGrid(box,rc,skin,MPI.COMM_WORLD.size)
+  nodeGrid       = espressopp.tools.decomp.nodeGrid(MPI.COMM_WORLD.size,box,rc,skin)
   cellGrid       = espressopp.tools.decomp.cellGrid(box, nodeGrid, rc, skin)
   system.storage = espressopp.storage.DomainDecomposition(system, nodeGrid, cellGrid)
   interaction    = espressopp.interaction.VerletListLennardJones(espressopp.VerletList(system, cutoff=rc))

diff --git a/src/storage/DomainDecomposition.py b/src/storage/DomainDecomposition.py
@@ -83,7 +83,7 @@ def __init__(self, system,
             else:
               if check.System(system, 'bc'):
                 if nodeGrid == 'auto':
-                  nodeGrid = decomp.nodeGrid_OLD(system.comm.rank)
+                  nodeGrid = decomp.nodeGridSimple(system.comm.rank)
                 else:
                   nodeGrid = toInt3DFromVector(nodeGrid)
                 if cellGrid == 'auto':