Algorithm 4.

Real-space non-bonded interaction kernel used for KNL

do ij = 1, M

icel = cell_index(1,ij)

jcel = cell_index(2,ij)

do i = 1, N(icel)

if (Neighbor(i,ij) == 0) cycle

force_temp(1:3) = 0.0 do j = 1, N (jcel)

rij(1) = coord(i,1,icel)-coord(j,1,jcel)

rij(2) = coord(i,2,icel)-coord(j,2,jcel)

rij(3) = coord(i,3,icel)-coord(j,3,jcel)

calculate f (1:3):force component from given distance

force_temp(1) = force_temp(1) – f (1)

force_temp(2) = force_temp(2) – f (2)

force_temp(3) = force_temp(3) – f (3)

force(j,1,jcel) = force(j,1,jcel) + f (1)

force(j,2,jcel) = force(j,2,jcel) + f (2)

force(j,3,jcel) = force(j,3,jcel) + f (3)

end do

force(i,1,icel) = force(i,1,icel) + force_temp(1)

force(i,2,icel) = force(i,2,icel) + force_temp(2)

force(i,3,icel) = force(i,3,icel) + force_temp(3) end do

end do