diff --git a/docs/source/usersguide/input.rst b/docs/source/usersguide/input.rst index 79d66d2869..2ca93e3288 100644 --- a/docs/source/usersguide/input.rst +++ b/docs/source/usersguide/input.rst @@ -174,11 +174,15 @@ should be performed. It has the following attributes/sub-elements: ------------------------- The ```` element determines the treatment of the energy grid during -a simulation. The valid options are "nuclide" and "logarithm". Setting this -element to "nuclide" will cause OpenMC to use a nuclide's energy grid when -determining what points to interpolate between for determining cross sections -(i.e. non-unionized energy grid). Setting this element to "logarithm" causes -OpenMC to use a logarithmic mapping technique described in LA-UR-14-24530_. +a simulation. The valid options are "nuclide", "logarithm", and +"material-union". Setting this element to "nuclide" will cause OpenMC to use a +nuclide's energy grid when determining what points to interpolate between for +determining cross sections (i.e. non-unionized energy grid). Setting this +element to "logarithm" causes OpenMC to use a logarithmic mapping technique +described in LA-UR-14-24530_. Setting this element to "material-union" will +cause OpenMC to create energy grids that are unionized material-by-material and +use these grids when determining the energy-cross section pairs to interpolate +cross section values between. *Default*: logarithm diff --git a/src/ace_header.F90 b/src/ace_header.F90 index 1f34a2311b..7753f4734a 100644 --- a/src/ace_header.F90 +++ b/src/ace_header.F90 @@ -103,7 +103,7 @@ module ace_header ! Energy grid information integer :: n_grid ! # of nuclide grid points - integer, allocatable :: grid_index(:) ! union grid pointers / log grid mapping + integer, allocatable :: grid_index(:) ! log grid mapping indices real(8), allocatable :: energy(:) ! energy values corresponding to xs ! Microscopic cross sections @@ -372,9 +372,6 @@ module ace_header integer :: i ! Loop counter - if (allocated(this % grid_index)) & - deallocate(this % grid_index) - if (allocated(this % energy)) & deallocate(this % energy, this % total, this % elastic, & & this % fission, this % nu_fission, this % absorption) diff --git a/src/constants.F90 b/src/constants.F90 index bac301e36a..85976c00ac 100644 --- a/src/constants.F90 +++ b/src/constants.F90 @@ -368,8 +368,9 @@ module constants ! Energy grid methods integer, parameter :: & - GRID_NUCLIDE = 1, & ! non-unionized energy grid - GRID_LOGARITHM = 2 ! logarithmic mapping + GRID_NUCLIDE = 1, & ! unique energy grid for each nuclide + GRID_MAT_UNION = 2, & ! material union grids with pointers + GRID_LOGARITHM = 3 ! lethargy mapping ! Running modes integer, parameter :: & diff --git a/src/cross_section.F90 b/src/cross_section.F90 index 1672405e8d..dce4d75f32 100644 --- a/src/cross_section.F90 +++ b/src/cross_section.F90 @@ -15,6 +15,9 @@ module cross_section implicit none save + integer :: union_grid_index +!$omp threadprivate(union_grid_index) + contains !=============================================================================== @@ -36,11 +39,11 @@ contains !$omp threadprivate(mat) ! Set all material macroscopic cross sections to zero - material_xs % total = ZERO - material_xs % elastic = ZERO - material_xs % absorption = ZERO - material_xs % fission = ZERO - material_xs % nu_fission = ZERO + material_xs % total = ZERO + material_xs % elastic = ZERO + material_xs % absorption = ZERO + material_xs % fission = ZERO + material_xs % nu_fission = ZERO material_xs % kappa_fission = ZERO ! Exit subroutine if material is void @@ -48,6 +51,10 @@ contains mat => materials(p % material) + ! Find energy index on global or material unionized grid + if (grid_method == GRID_MAT_UNION) & + call find_energy_index(p % E, p % material) + ! Determine if this material has S(a,b) tables check_sab = (mat % n_sab > 0) @@ -88,9 +95,9 @@ contains ! Calculate microscopic cross section for this nuclide if (p % E /= micro_xs(i_nuclide) % last_E) then - call calculate_nuclide_xs(i_nuclide, i_sab, p % E) + call calculate_nuclide_xs(i_nuclide, i_sab, p % E, p % material, i) else if (i_sab /= micro_xs(i_nuclide) % last_index_sab) then - call calculate_nuclide_xs(i_nuclide, i_sab, p % E) + call calculate_nuclide_xs(i_nuclide, i_sab, p % E, p % material, i) end if ! ======================================================================== @@ -131,24 +138,32 @@ contains ! given index in the nuclides array at the energy of the given particle !=============================================================================== - subroutine calculate_nuclide_xs(i_nuclide, i_sab, E) + subroutine calculate_nuclide_xs(i_nuclide, i_sab, E, i_mat, i_nuc_mat) integer, intent(in) :: i_nuclide ! index into nuclides array integer, intent(in) :: i_sab ! index into sab_tables array - real(8), intent(in) :: E ! energy - - integer :: i_grid ! index on nuclide energy grid - integer :: i_low, i_high ! bounding indices from logarithmic mapping - integer :: u ! index into logarithmic mapping array + integer, intent(in) :: i_mat ! index into materials array + integer, intent(in) :: i_nuc_mat ! index into nuclides array for a material + integer :: i_grid ! index on nuclide energy grid + integer :: i_low ! lower logarithmic mapping index + integer :: i_high ! upper logarithmic mapping index + integer :: u ! index into logarithmic mapping array + real(8), intent(in) :: E ! energy real(8) :: f ! interp factor on nuclide energy grid - type(Nuclide), pointer, save :: nuc => null() -!$omp threadprivate(nuc) + type(Nuclide), pointer, save :: nuc => null() + type(Material), pointer, save :: mat => null() +!$omp threadprivate(nuc, mat) - ! Set pointer to nuclide + ! Set pointer to nuclide and material nuc => nuclides(i_nuclide) + mat => materials(i_mat) ! Determine index on nuclide energy grid select case (grid_method) + case (GRID_MAT_UNION) + + i_grid = mat % nuclide_grid_index(i_nuc_mat, union_grid_index) + case (GRID_LOGARITHM) ! Determine the energy grid index using a logarithmic mapping to reduce ! the energy range over which a binary search needs to be performed @@ -173,7 +188,7 @@ contains ! Perform binary search on the nuclide energy grid in order to determine ! which points to interpolate between - if (E < nuc % energy(1)) then + if (E <= nuc % energy(1)) then i_grid = 1 elseif (E > nuc % energy(nuc % n_grid)) then i_grid = nuc % n_grid - 1 @@ -506,6 +521,32 @@ contains end subroutine calculate_urr_xs +!=============================================================================== +! FIND_ENERGY_INDEX determines the index on the union energy grid at a certain +! energy +!=============================================================================== + + subroutine find_energy_index(E, i_mat) + + real(8), intent(in) :: E ! energy of particle + integer, intent(in) :: i_mat ! material index + type(Material), pointer, save :: mat => null() ! pointer to current material +!$omp threadprivate(mat) + + mat => materials(i_mat) + + ! if the energy is outside of energy grid range, set to first or last + ! index. Otherwise, do a binary search through the union energy grid. + if (E <= mat % e_grid(1)) then + union_grid_index = 1 + elseif (E > mat % e_grid(mat % n_grid)) then + union_grid_index = mat % n_grid - 1 + else + union_grid_index = binary_search(mat % e_grid, mat % n_grid, E) + end if + + end subroutine find_energy_index + !=============================================================================== ! 0K_ELASTIC_XS determines the microscopic 0K elastic cross section ! for a given nuclide at the trial relative energy used in resonance scattering diff --git a/src/energy_grid.F90 b/src/energy_grid.F90 index 234a856c1e..676875a5b4 100644 --- a/src/energy_grid.F90 +++ b/src/energy_grid.F90 @@ -1,6 +1,9 @@ module energy_grid use global + use list_header, only: ListReal + use output, only: write_message + implicit none @@ -10,6 +13,53 @@ module energy_grid contains +!=============================================================================== +! UNIONIZED_GRID creates a unionized energy grid, for the entire problem or for +! each material, composed of the grids from each nuclide in the entire problem, +! or each material, respectively. Right now, the grid for each nuclide is added +! into a linked list one at a time with an effective insertion sort. Could be +! done with a hash for all energy points and then a quicksort at the end (what +! hash function to use?) +!=============================================================================== + + subroutine unionized_grid() + + integer :: i ! index in nuclides array + integer :: j ! index in materials array + type(ListReal), pointer, save :: list => null() + type(Nuclide), pointer, save :: nuc => null() + type(Material), pointer, save :: mat => null() + !$omp threadprivate(list, nuc, mat) + + call write_message("Creating unionized energy grid...", 5) + + ! add grid points for each nuclide in the material + do j = 1, n_materials + mat => materials(j) + do i = 1, mat % n_nuclides + nuc => nuclides(mat % nuclide(i)) + call add_grid_points(list, nuc % energy) + end do + + ! set size of unionized material energy grid + mat % n_grid = list % size() + + ! create allocated array from linked list + allocate(mat % e_grid(mat % n_grid)) + do i = 1, mat % n_grid + mat % e_grid(i) = list % get_item(i) + end do + + ! delete linked list and dictionary + call list % clear() + deallocate(list) + end do + + ! Set pointers to unionized energy grid for each nuclide + call grid_pointers() + + end subroutine unionized_grid + !=============================================================================== ! LOGARITHMIC_GRID determines a logarithmic mapping for energies to bounding ! indices on a nuclide energy grid @@ -59,4 +109,109 @@ contains end subroutine logarithmic_grid +!=============================================================================== +! ADD_GRID_POINTS adds energy points from the 'energy' array into a linked list +! of points already stored from previous arrays. +!=============================================================================== + + subroutine add_grid_points(list, energy) + + type(ListReal), pointer :: list + real(8), intent(in) :: energy(:) + + integer :: i ! index in energy array + integer :: n ! size of energy array + integer :: current ! current index + real(8) :: E ! actual energy value + + i = 1 + n = size(energy) + + ! If the original list is empty, we need to allocate the first element and + ! store first energy point + if (.not. associated(list)) then + allocate(list) + do i = 1, n + call list % append(energy(i)) + end do + return + end if + + ! Set current index to beginning of the list + current = 1 + + do while (i <= n) + E = energy(i) + + ! If we've reached the end of the grid energy list, add the remaining + ! energy points to the end + if (current > list % size()) then + ! Finish remaining energies + do while (i <= n) + call list % append(energy(i)) + i = i + 1 + end do + exit + end if + + if (E < list % get_item(current)) then + + ! Insert new energy in this position + call list % insert(current, E) + + ! Advance index in linked list and in new energy grid + i = i + 1 + current = current + 1 + + elseif (E == list % get_item(current)) then + ! Found the exact same energy, no need to store duplicates so just + ! skip and move to next index + i = i + 1 + current = current + 1 + else + current = current + 1 + end if + + end do + + end subroutine add_grid_points + +!=============================================================================== +! GRID_POINTERS creates an array of pointers (ints) for each nuclide to link +! each point on the nuclide energy grid to one on a unionized energy grid +!=============================================================================== + + subroutine grid_pointers() + + integer :: i ! loop index for nuclides + integer :: j ! loop index for nuclide energy grid + integer :: k ! loop index for materials + integer :: index_e ! index on union energy grid + real(8) :: union_energy ! energy on union grid + real(8) :: energy ! energy on nuclide grid + type(Nuclide), pointer :: nuc => null() + type(Material), pointer :: mat => null() + + do k = 1, n_materials + mat => materials(k) + allocate(mat % nuclide_grid_index(mat % n_nuclides, mat % n_grid)) + do i = 1, mat % n_nuclides + nuc => nuclides(mat % nuclide(i)) + + index_e = 1 + energy = nuc % energy(index_e) + + do j = 1, mat % n_grid + union_energy = mat % e_grid(j) + if (union_energy >= energy .and. index_e < nuc % n_grid) then + index_e = index_e + 1 + energy = nuc % energy(index_e) + end if + mat % nuclide_grid_index(i,j) = index_e - 1 + end do + end do + end do + + end subroutine grid_pointers + end module energy_grid diff --git a/src/global.F90 b/src/global.F90 index 004c43746e..06be1c992f 100644 --- a/src/global.F90 +++ b/src/global.F90 @@ -218,6 +218,7 @@ module global type(Timer) :: time_total ! timer for total run type(Timer) :: time_initialize ! timer for initialization type(Timer) :: time_read_xs ! timer for reading cross sections + type(Timer) :: time_unionize ! timer for material xs-energy grid union type(Timer) :: time_bank ! timer for fission bank synchronization type(Timer) :: time_bank_sample ! timer for fission bank sampling type(Timer) :: time_bank_sendrecv ! timer for fission bank SEND/RECV diff --git a/src/initialize.F90 b/src/initialize.F90 index e39331675c..51dbf5ed52 100644 --- a/src/initialize.F90 +++ b/src/initialize.F90 @@ -4,7 +4,7 @@ module initialize use bank_header, only: Bank use constants use dict_header, only: DictIntInt, ElemKeyValueII - use energy_grid, only: logarithmic_grid, grid_method + use energy_grid, only: logarithmic_grid, grid_method, unionized_grid use error, only: fatal_error, warning use geometry, only: neighbor_lists use geometry_header, only: Cell, Universe, Lattice, RectLattice, HexLattice,& @@ -109,10 +109,17 @@ contains ! Create linked lists for multiple instances of the same nuclide call same_nuclide_list() - ! Construct logarithmic energy grid for cross-sections - if (grid_method == GRID_LOGARITHM) then + ! Construct unionized or log energy grid for cross-sections + select case (grid_method) + case (GRID_NUCLIDE) + continue + case (GRID_MAT_UNION) + call time_unionize % start() + call unionized_grid() + call time_unionize % stop() + case (GRID_LOGARITHM) call logarithmic_grid() - end if + end select ! Allocate and setup tally stride, matching_bins, and tally maps call configure_tallies() diff --git a/src/input_xml.F90 b/src/input_xml.F90 index 4c1f3c244c..dd28cd9610 100644 --- a/src/input_xml.F90 +++ b/src/input_xml.F90 @@ -213,8 +213,11 @@ contains select case (trim(temp_str)) case ('nuclide') grid_method = GRID_NUCLIDE - case ('union') - call fatal_error("Union energy grid is no longer supported.") + case ('material-union', 'union') + grid_method = GRID_MAT_UNION + if (trim(temp_str) == 'union') & + call warning('Energy grids will be unionized by material. Global& + & energy grid unionization is no longer an allowed option.') case ('logarithm', 'logarithmic', 'log') grid_method = GRID_LOGARITHM case default diff --git a/src/material_header.F90 b/src/material_header.F90 index fca735fd2a..6434fa5950 100644 --- a/src/material_header.F90 +++ b/src/material_header.F90 @@ -13,6 +13,13 @@ module material_header real(8) :: density ! total atom density in atom/b-cm real(8), allocatable :: atom_density(:) ! nuclide atom density in atom/b-cm + ! Energy grid information + integer :: n_grid ! # of union material grid points + real(8), allocatable :: e_grid(:) ! union material grid energies + + ! Unionized energy grid information + integer, allocatable :: nuclide_grid_index(:,:) ! nuclide e_grid pointers + ! S(a,b) data references integer :: n_sab = 0 ! number of S(a,b) tables integer, allocatable :: i_sab_nuclides(:) ! index of corresponding nuclide diff --git a/src/relaxng/settings.rnc b/src/relaxng/settings.rnc index a7b92e1738..092bf9983c 100644 --- a/src/relaxng/settings.rnc +++ b/src/relaxng/settings.rnc @@ -27,7 +27,7 @@ element settings { (element weight_avg { xsd:double } | attribute weight_avg { xsd:double })? }? & - element energy_grid { ( "nuclide" | "log" | "logarithm" | "logarithmic" ) }? & + element energy_grid { ( "nuclide" | "log" | "logarithm" | "logarithmic" | "material-union" | "union" ) }? & element entropy { (element dimension { list { xsd:int+ } } | diff --git a/src/relaxng/settings.rng b/src/relaxng/settings.rng index 02dba3688e..10770f80cc 100644 --- a/src/relaxng/settings.rng +++ b/src/relaxng/settings.rng @@ -106,6 +106,8 @@ log logarithm logarithmic + material-union + union diff --git a/tests/test_union_energy_grids/geometry.xml b/tests/test_union_energy_grids/geometry.xml new file mode 100644 index 0000000000..612e46132e --- /dev/null +++ b/tests/test_union_energy_grids/geometry.xml @@ -0,0 +1,8 @@ + + + + + + + + diff --git a/tests/test_union_energy_grids/materials.xml b/tests/test_union_energy_grids/materials.xml new file mode 100644 index 0000000000..45ccc65540 --- /dev/null +++ b/tests/test_union_energy_grids/materials.xml @@ -0,0 +1,11 @@ + + + + + + + + + + + diff --git a/tests/test_union_energy_grids/results.py b/tests/test_union_energy_grids/results.py new file mode 100644 index 0000000000..be13ee66f1 --- /dev/null +++ b/tests/test_union_energy_grids/results.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python + +import sys + +# import statepoint +sys.path.insert(0, '../../src/utils') +import statepoint + +# read in statepoint file +if len(sys.argv) > 1: + sp = statepoint.StatePoint(sys.argv[1]) +else: + sp = statepoint.StatePoint('statepoint.10.binary') +sp.read_results() + +# set up output string +outstr = '' + +# write out k-combined +outstr += 'k-combined:\n' +outstr += "{0:12.6E} {1:12.6E}\n".format(sp.k_combined[0], sp.k_combined[1]) + +# write results to file +with open('results_test.dat','w') as fh: + fh.write(outstr) diff --git a/tests/test_union_energy_grids/results_true.dat b/tests/test_union_energy_grids/results_true.dat new file mode 100644 index 0000000000..05cda2e980 --- /dev/null +++ b/tests/test_union_energy_grids/results_true.dat @@ -0,0 +1,2 @@ +k-combined: +3.215828E-01 2.966835E-03 diff --git a/tests/test_union_energy_grids/settings.xml b/tests/test_union_energy_grids/settings.xml new file mode 100644 index 0000000000..1eb22241cc --- /dev/null +++ b/tests/test_union_energy_grids/settings.xml @@ -0,0 +1,18 @@ + + + + union + + + 10 + 5 + 1000 + + + + + -4 -4 -4 4 4 4 + + + + diff --git a/tests/test_union_energy_grids/test_union_energy_grids.py b/tests/test_union_energy_grids/test_union_energy_grids.py new file mode 100644 index 0000000000..6fdbf87459 --- /dev/null +++ b/tests/test_union_energy_grids/test_union_energy_grids.py @@ -0,0 +1,59 @@ +#!/usr/bin/env python + +import os +from subprocess import Popen, STDOUT, PIPE, call +import filecmp +import glob +from optparse import OptionParser + +parser = OptionParser() +parser.add_option('--mpi_exec', dest='mpi_exec', default='') +parser.add_option('--mpi_np', dest='mpi_np', default='3') +parser.add_option('--exe', dest='exe') +(opts, args) = parser.parse_args() +cwd = os.getcwd() + +def test_run(): + if opts.mpi_exec != '': + proc = Popen([opts.mpi_exec, '-np', opts.mpi_np, opts.exe, cwd], + stderr=STDOUT, stdout=PIPE) + else: + proc = Popen([opts.exe, cwd], stderr=STDOUT, stdout=PIPE) + print(proc.communicate()[0]) + returncode = proc.returncode + assert returncode == 0, 'OpenMC did not exit successfully.' + +def test_created_statepoint(): + statepoint = glob.glob(os.path.join(cwd, 'statepoint.10.*')) + assert len(statepoint) == 1, 'Either multiple or no statepoint files exist.' + assert statepoint[0].endswith('binary') or statepoint[0].endswith('h5'),\ + 'Statepoint file is not a binary or hdf5 file.' + +def test_results(): + statepoint = glob.glob(os.path.join(cwd, 'statepoint.10.*')) + call(['python', 'results.py', statepoint[0]]) + compare = filecmp.cmp('results_test.dat', 'results_true.dat') + if not compare: + os.rename('results_test.dat', 'results_error.dat') + assert compare, 'Results do not agree.' + +def teardown(): + output = glob.glob(os.path.join(cwd, 'statepoint.10.*')) + output.append(os.path.join(cwd, 'results_test.dat')) + for f in output: + if os.path.exists(f): + os.remove(f) + +if __name__ == '__main__': + + # test for openmc executable + if opts.exe is None: + raise Exception('Must specify OpenMC executable from command line with --exe.') + + # run tests + try: + test_run() + test_created_statepoint() + test_results() + finally: + teardown()