if (nprocs_realm != NProcs):
print("ERROR: ", "Number of processes is not coherent.", file=sys.stderr)
MPI.Abort()
# Create cartesian communicator and initialize
cart_comm = realm_comm.Create_cart([NPx, NPy, NPz])
lib.cfd_init2(nsteps, dt, cart_comm, xyzL, xyz_orig, ncxyz, 1.0)
my_coords = cart_comm.Get_coords(cart_comm.Get_rank())
my_coords = np.array(my_coords, order='F', dtype=np.int32)
olap_limits = lib.get_olap_limits()
# Constrained region cell limits and number of cells
cnstFRegion = lib.get_cnst_limits()
cnstFPortion = lib.my_proc_portion(cnstFRegion)
[cnstncx, cnstncy, cnstncz] = lib.get_no_cells(cnstFPortion)
# Velocity averaging region cell limits and number of cells
velBCRegion = np.copy(olap_limits)
velBCRegion[3] = velBCRegion[2]
velBCPortion = lib.my_proc_portion(velBCRegion)
[velBCncx, velBCncy, velBCncz] = lib.get_no_cells(velBCPortion)
# Send dummy stress distribution (constant value of stress = 0) to MD
scatter_array = np.zeros((9, cnstncx, cnstncy, cnstncz), order='F',
dtype=np.float64)
recv_array = np.zeros((9, 0, 0, 0), order='F', dtype=np.float64)
lib.scatter(scatter_array, cnstFRegion, recv_array)
# Receive averaged velocities from LAMMPS socket
