A Combined MPI-CUDA Parallel Solution of Linear and Nonlinear Poisson-Boltzmann Equation

Algorithm 2

Algorithm for the division of the computation domain.

for all  𝑖∈[0,𝑛𝑝𝑟𝑜𝑐−1]  do

  𝑛^𝑖_𝑧=𝑓𝑙𝑜𝑜𝑟(𝑁_𝑧/𝑛𝑝𝑟𝑜𝑐𝑠)

  if  𝑚𝑜𝑑𝑢𝑙𝑜(𝑛^𝑖_𝑧,2)≠0  then

   𝑛^𝑖_𝑧=𝑛^𝑖_𝑧−1

  end if

  𝑟𝑒𝑠1=𝑁_𝑧−𝑛^𝑖_𝑧⋅𝑛𝑝𝑟𝑜𝑐

  𝑛𝑟𝑒𝑠=𝑟𝑒𝑠1/2

  𝑟𝑒𝑠2=𝑚𝑜𝑑𝑢𝑙𝑒(𝑟𝑒𝑠1,2)

  if  𝑖=0  then

   𝑛^𝑖_𝑧=𝑛^𝑖_𝑧−1

   if  𝑛𝑟𝑒𝑠>0  then

     𝑛^𝑖_𝑧=𝑛^𝑖_𝑧+2

   end if

  else if  𝑖=𝑛𝑝𝑟𝑜𝑐−1  then

   𝑛^𝑖_𝑧=𝑛^𝑖_𝑧+1

   if  𝑟𝑒𝑠2!=0  then

     𝑛^𝑖_𝑧+=𝑟𝑒𝑠2

   end if

  else if  𝑖<𝑛𝑟𝑒𝑠  then

   𝑛^𝑖_𝑧=𝑛^𝑖_𝑧+2

  end if

end for