Hi All,
I'm trying to parallelize my code by distributing the computation of
various elements of a lookup table and then sync that lookup table across
all nodes. To make the code easier to read, and to keep track of everything
easier, I've decided to use a derived data type in fortran defined as
follows:
type tlr_lut
sequence
integer p
integer q
real(dp), dimension(3, 3) :: TLR
real(dp), dimension(:, :, :, :) :: dTLRdr
real(dp), dimension(3, 3, 3, 3) :: dTLRdh
integer unique_ind
end type tlr_lut
and this works quite well in serial. I just have to allocate dTLRdr at run
time. This is because TLR should be size 3x3xNx3, where N is a constant
known at run time but not compile time. I've tried to create a custom data
type to tell open-mpi what the size should be but I'm at a loss for how to
deal with the allocatable array. I've tried something like this:
type(tlr_lut), dimension(:), allocatable :: tlr_lookup, temp_tlr_lookup
type(tlr_lut), dimension(:), allocatable :: local_tlr_lookup
integer :: datatype, oldtypes(6), blockcounts(6)
INTEGER(KIND=MPI_ADDRESS_KIND) :: offsets(6)
integer :: numtasks, rank, i, ierr
integer :: n, status(mpi_status_size)
do i = 1, num_pairs, 1
p = unique_pairs(i)%p
q = unique_pairs(i)%q
cpuid = unique_pairs(i)%cpu
if(cpuid.eq.me_image) then
TLR = 0.0_DP
dTLRdr = 0.0_DP
dTLRdh = 0.0_DP
call mbdvdw_TLR(p, q, TLR, dTLRdr, dTLRdh)
if(.not.allocated(local_tlr_lookup(counter)%dTLRdr))
allocate(local_tlr_lookup(counter)%dTLRdr(3, 3, nat, 3))
local_tlr_lookup(counter)%p = p
local_tlr_lookup(counter)%q = q
local_tlr_lookup(counter)%TLR(:, :) = TLR(:, :)
local_tlr_lookup(counter)%dTLRdr(:,:,:,:) = dTLRdR(:,:,:,:)
local_tlr_lookup(counter)%dTLRdh(:,:,:,:) = dTLRdh(:,:,:,:)
end if
end do
call mpi_get_address(local_tlr_lookup(1)%p, offsets(1), ierr)
call mpi_get_address(local_tlr_lookup(1)%q, offsets(2), ierr)
call mpi_get_address(local_tlr_lookup(1)%wtlr, offsets(3), ierr)
call mpi_get_address(local_tlr_lookup(1)%wdtlrdr, offsets(4), ierr)
call mpi_get_address(local_tlr_lookup(1)%wdtlrdh, offsets(5), ierr)
call mpi_get_address(local_tlr_lookup(1)%unique_ind, offsets(6), ierr)
do i = 2, size(offsets)
offsets(i) = offsets(i) - offsets(1)
end do
offsets(1) = 0
oldtypes = (/mpi_integer, mpi_integer, mpi_real, mpi_real, mpi_real,
mpi_integer/)
blockcounts = (/1, 1, 3*3, 3*3*nat*3, 3*3*3*3, 1/)
But it didn't seem to work and I'm sorta at a loss. Any suggestions?
Best,
Thomas
