diff --git a/CMakeLists.txt b/CMakeLists.txt index db86f137e7..f23dcfc41f 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1026,4 +1026,4 @@ site_name(SITE_NAME) configure_file( "${CMAKE_CURRENT_SOURCE_DIR}/toolchain/cmake/configuration.cmake.in" - "${CMAKE_CURRENT_BINARY_DIR}/configuration.txt") + "${CMAKE_CURRENT_BINARY_DIR}/configuration.txt") \ No newline at end of file diff --git a/docs/documentation/case.md b/docs/documentation/case.md index ecdeb786d4..18d9b0e05c 100644 --- a/docs/documentation/case.md +++ b/docs/documentation/case.md @@ -1056,8 +1056,20 @@ When ``cyl_coord = 'T'`` is set in 2D the following constraints must be met: - `cantera_file` specifies the chemical mechanism file. If the file is part of the standard Cantera library, only the filename is required. Otherwise, the file must be located in the same directory as your `case.py` file +### 18. Chemistry-Specific Boundary Conditions -### 18. GPU Performance (NVIDIA UVM) +| Parameter | Type | Description | +| ---: | :----: | :--- | +| `bc_[x,y,z]%%isothermal_in` | Logical | Enable isothermal wall at the domain entrance (minimum coordinate). | +| `bc_[x,y,z]%%isothermal_out` | Logical | Enable isothermal wall at the domain exit (maximum coordinate). | +| `bc_[x,y,z]%%Twall_in` | Real | Temperature [K] of the entrance isothermal wall. | +| `bc_[x,y,z]%%Twall_out` | Real | Temperature [K] of the exit isothermal wall. | + +This boundary condition can be used for fixed-temperature (isothermal) walls at the domain extremities. It is exclusively available for reacting flows and requires chemistry to be enabled. It properly evaluates heat and species fluxes at the interface when ``chemistry = 'T'``, ``chem_params%%diffusion = 'T'``, and the corresponding domain boundary is set to a slip wall (`bc_[x,y,z]%%[beg,end]` = -15) or a no-slip wall (`bc_[x,y,z]%%[beg,end]` = -16). + + + +### 19. GPU Performance (NVIDIA UVM) | Parameter | Type | Description | | ---: | :---: | :--- | diff --git a/examples/2D_Thermal_Flatplate/case.py b/examples/2D_Thermal_Flatplate/case.py new file mode 100644 index 0000000000..9523e50f2a --- /dev/null +++ b/examples/2D_Thermal_Flatplate/case.py @@ -0,0 +1,76 @@ +#!/usr/bin/env python3 +import json +import math + +import cantera as ct + +Lx = 0.05 +Ly = 0.05 + +ctfile = "h2o2.yaml" +sol_L = ct.Solution(ctfile) +sol_L.TPY = 1125, ct.one_atm, "O2:0.21,N2:0.79" +# Configuring case dictionary +case = { + "run_time_info": "T", + "x_domain%beg": 0.0, + "x_domain%end": Lx, + "y_domain%beg": 0.0, + "y_domain%end": Ly, + "m": 699, + "n": 699, + "p": 0, + "dt": 4.0e-08, + "t_step_start": 0, + "t_step_stop": 75000, + "t_step_save": 4500, + "num_patches": 1, + "model_eqns": 2, + "alt_soundspeed": "F", + "num_fluids": 1, + "mpp_lim": "F", + "mixture_err": "T", + "time_stepper": 3, + "mp_weno": "F", + "weno_order": 5, + "weno_eps": 1e-16, + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "bc_x%beg": -7, + "bc_x%end": -3, + "bc_y%beg": -16, + "bc_y%end": -3, + "bc_y%isothermal_in": "T", + "bc_y%Twall_in": 600.0, + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "T", + "chemistry": "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "F", + "cantera_file": ctfile, + "chem_wrt_T": "T", + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%hcid": 291, + "patch_icpp(1)%x_centroid": Lx / 2, + "patch_icpp(1)%y_centroid": Ly / 2, + "patch_icpp(1)%length_x": Lx, + "patch_icpp(1)%length_y": Ly, + "patch_icpp(1)%vel(1)": 0, + "patch_icpp(1)%vel(2)": 0, + "patch_icpp(1)%pres": 101325, + "patch_icpp(1)%alpha_rho(1)": 1.00, + "patch_icpp(1)%alpha(1)": 1, + "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0.0e00, + "viscous": "T", + "fluid_pp(1)%Re(1)": 100000, +} +for i in range(len(sol_L.Y)): + case[f"chem_wrt_Y({i + 1})"] = "T" + case[f"patch_icpp(1)%Y({i + 1})"] = sol_L.Y[i] + +if __name__ == "__main__": + print(json.dumps(case)) diff --git a/src/common/include/1dHardcodedIC.fpp b/src/common/include/1dHardcodedIC.fpp index 3a382caaed..fc258f016c 100644 --- a/src/common/include/1dHardcodedIC.fpp +++ b/src/common/include/1dHardcodedIC.fpp @@ -50,7 +50,22 @@ molar_mass_inv = y1/31.998_wp + y2/18.01508_wp + y3/16.04256_wp + y4/28.0134_wp - q_prim_vf(eqn_idx%cont%beg)%sf(i, 0, 0) = 1.01325_wp*(10.0_wp)**5/(temp*8.3144626_wp*1000.0_wp*molar_mass_inv) + q_prim_vf(contxb)%sf(i, 0, 0) = 1.01325_wp*(10.0_wp)**5/(temp*8.3144626_wp*1000.0_wp*molar_mass_inv) + + case(191) ! 1D Dual Isothermal case + + q_prim_vf(E_idx)%sf(i, 0, 0) = 101325.0_wp + q_prim_vf(momxb)%sf(i, 0, 0) = 0.0_wp + q_prim_vf(chemxb)%sf(i, 0, 0) = 1.0_wp + + if (x_cc(i) <= 0.025_wp) then + temp = 700.0_wp + ((1000.0_wp - 700.0_wp)/0.025_wp)*x_cc(i) + else + temp = 1200.0_wp + ((900.0_wp - 1000.0_wp)/0.025_wp)*(x_cc(i) - 0.025_wp) + end if + + molar_mass_inv = 1.0_wp/2.01588_wp + q_prim_vf(contxb)%sf(i, 0, 0) = 101325.0_wp/(temp*8.3144626_wp*1000.0_wp*molar_mass_inv) case default call s_int_to_str(patch_id, iStr) call s_mpi_abort("Invalid hcid specified for patch " // trim(iStr)) diff --git a/src/common/include/2dHardcodedIC.fpp b/src/common/include/2dHardcodedIC.fpp index a1fc9d297a..525bad2256 100644 --- a/src/common/include/2dHardcodedIC.fpp +++ b/src/common/include/2dHardcodedIC.fpp @@ -8,8 +8,16 @@ real(wp) :: sinA, cosA real(wp) :: r_sq + ! # 291 - Shear/Thermal Layer Case + real(wp) :: delta_shear, u_max, u_mean + real(wp) :: T_wall, T_inf, P_atm, T_loc + real(wp) :: delta_th, R_mix + real(wp) :: Y_N2, Y_O2, MW_N2, MW_O2 + real(wp) :: bottom_blend_u, bottom_blend_T + ! # 207 real(wp) :: sigma, gauss1, gauss2 + ! # 208 real(wp) :: ei, d, fsm, alpha_air, alpha_sf6 @@ -305,6 +313,32 @@ q_prim_vf(eqn_idx%mom%beg + 1)%sf(i, j, & & 0) = 112.99092883944267*((0.1/0.3))*x_cc(i)*exp(0.5*(1 - sqrt(x_cc(i)**2 + y_cc(j)**2))) end if + case (291) ! Isothermal Flat Plate + T_inf = 1125.0_wp + T_wall = 600.0_wp + P_atm = 101325.0_wp + + ! Boundary/Shear Layer thicknesses + delta_th = 0.0003_wp ! Thermal BL thickness + delta_shear = 8e-3_wp ! Velocity BL thickness + + u_max = 50.0_wp ! Freestream Velocity (m/s) + + MW_N2 = 28.0134e-3_wp + MW_O2 = 31.999e-3_wp + Y_N2 = 0.767_wp + Y_O2 = 0.233_wp + R_mix = 8.314462618_wp*((Y_N2/MW_N2) + (Y_O2/MW_O2)) + bottom_blend_u = tanh(y_cc(j)/delta_shear) + bottom_blend_T = tanh(y_cc(j)/delta_th) + u_mean = u_max*bottom_blend_u + T_loc = T_wall + (T_inf - T_wall)*bottom_blend_T + q_prim_vf(contxb)%sf(i, j, 0) = P_atm/(R_mix*T_loc) + q_prim_vf(momxb)%sf(i, j, 0) = u_mean + q_prim_vf(momxe)%sf(i, j, 0) = 0.0_wp + q_prim_vf(E_idx)%sf(i, j, 0) = P_atm + q_prim_vf(chemxb)%sf(i, j, 0) = Y_O2 + q_prim_vf(chemxe)%sf(i, j, 0) = Y_N2 case default if (proc_rank == 0) then call s_int_to_str(patch_id, iStr) diff --git a/src/common/m_boundary_common.fpp b/src/common/m_boundary_common.fpp index 3f881c544a..c0aadec36a 100644 --- a/src/common/m_boundary_common.fpp +++ b/src/common/m_boundary_common.fpp @@ -42,21 +42,24 @@ contains !> Allocate and set up boundary condition buffer arrays for all coordinate directions. impure subroutine s_initialize_boundary_common_module() - integer :: i, j + integer :: i, j, sys_size_alloc @:ALLOCATE(bc_buffers(1:3, 1:2)) if (bc_io) then - @:ALLOCATE(bc_buffers(1, 1)%sf(1:sys_size, 0:n, 0:p)) - @:ALLOCATE(bc_buffers(1, 2)%sf(1:sys_size, 0:n, 0:p)) + sys_size_alloc = sys_size + if (chemistry) sys_size_alloc = sys_size + 1 + + @:ALLOCATE(bc_buffers(1, 1)%sf(1:sys_size_alloc, 0:n, 0:p)) + @:ALLOCATE(bc_buffers(1, 2)%sf(1:sys_size_alloc, 0:n, 0:p)) #:if not MFC_CASE_OPTIMIZATION or num_dims > 1 if (n > 0) then - @:ALLOCATE(bc_buffers(2,1)%sf(-buff_size:m+buff_size,1:sys_size,0:p)) - @:ALLOCATE(bc_buffers(2,2)%sf(-buff_size:m+buff_size,1:sys_size,0:p)) + @:ALLOCATE(bc_buffers(2,1)%sf(-buff_size:m+buff_size,1:sys_size_alloc,0:p)) + @:ALLOCATE(bc_buffers(2,2)%sf(-buff_size:m+buff_size,1:sys_size_alloc,0:p)) #:if not MFC_CASE_OPTIMIZATION or num_dims > 2 if (p > 0) then - @:ALLOCATE(bc_buffers(3,1)%sf(-buff_size:m+buff_size,-buff_size:n+buff_size,1:sys_size)) - @:ALLOCATE(bc_buffers(3,2)%sf(-buff_size:m+buff_size,-buff_size:n+buff_size,1:sys_size)) + @:ALLOCATE(bc_buffers(3,1)%sf(-buff_size:m+buff_size,-buff_size:n+buff_size,1:sys_size_alloc)) + @:ALLOCATE(bc_buffers(3,2)%sf(-buff_size:m+buff_size,-buff_size:n+buff_size,1:sys_size_alloc)) end if #:endif end if @@ -71,34 +74,35 @@ contains end subroutine s_initialize_boundary_common_module !> Populate the buffers of the primitive variables based on the selected boundary conditions. - impure subroutine s_populate_variables_buffers(bc_type, q_prim_vf, pb_in, mv_in) + impure subroutine s_populate_variables_buffers(bc_type, q_prim_vf, pb_in, mv_in, q_T_sf) type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf real(stp), optional, dimension(idwbuff(1)%beg:,idwbuff(2)%beg:,idwbuff(3)%beg:,1:,1:), intent(inout) :: pb_in, mv_in type(integer_field), dimension(1:num_dims,1:2), intent(in) :: bc_type integer :: k, l + type(scalar_field), optional, intent(inout) :: q_T_sf ! BC type codes defined in m_constants.fpp; non-negative values are MPI boundaries if (bc_x%beg >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 1, -1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 1, -1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = 0, p do k = 0, n select case (int(bc_type(1, 1)%sf(0, k, l))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) - call s_ghost_cell_extrapolation(q_prim_vf, 1, -1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 1, -1, k, l, q_T_sf) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 1, -1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 1, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 1, -1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 1, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_SLIP_WALL) - call s_slip_wall(q_prim_vf, 1, -1, k, l) + call s_slip_wall(q_prim_vf, 1, -1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 1, -1, k, l) + call s_no_slip_wall(q_prim_vf, 1, -1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 1, -1, k, l) + call s_dirichlet(q_prim_vf, 1, -1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(1, 1)%sf(0, k, & @@ -111,24 +115,24 @@ contains end if if (bc_x%end >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 1, 1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 1, 1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = 0, p do k = 0, n select case (int(bc_type(1, 2)%sf(0, k, l))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) ! Ghost-cell extrap. BC at end - call s_ghost_cell_extrapolation(q_prim_vf, 1, 1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 1, 1, k, l, q_T_sf) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 1, 1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 1, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 1, 1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 1, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_SLIP_WALL) - call s_slip_wall(q_prim_vf, 1, 1, k, l) + call s_slip_wall(q_prim_vf, 1, 1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 1, 1, k, l) + call s_no_slip_wall(q_prim_vf, 1, 1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 1, 1, k, l) + call s_dirichlet(q_prim_vf, 1, 1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(1, 2)%sf(0, k, & @@ -146,26 +150,26 @@ contains #:if not MFC_CASE_OPTIMIZATION or num_dims > 1 if (bc_y%beg >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 2, -1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 2, -1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = 0, p do k = -buff_size, m + buff_size select case (int(bc_type(2, 1)%sf(k, 0, l))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) - call s_ghost_cell_extrapolation(q_prim_vf, 2, -1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 2, -1, k, l, q_T_sf) case (BC_AXIS) call s_axis(q_prim_vf, pb_in, mv_in, k, l) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 2, -1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 2, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 2, -1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 2, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_SLIP_WALL) - call s_slip_wall(q_prim_vf, 2, -1, k, l) + call s_slip_wall(q_prim_vf, 2, -1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 2, -1, k, l) + call s_no_slip_wall(q_prim_vf, 2, -1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 2, -1, k, l) + call s_dirichlet(q_prim_vf, 2, -1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(2, 1)%sf(k, 0, & @@ -178,24 +182,24 @@ contains end if if (bc_y%end >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 2, 1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 2, 1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = 0, p do k = -buff_size, m + buff_size select case (int(bc_type(2, 2)%sf(k, 0, l))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) - call s_ghost_cell_extrapolation(q_prim_vf, 2, 1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 2, 1, k, l, q_T_sf) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 2, 1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 2, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 2, 1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 2, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_SLIP_WALL) - call s_slip_wall(q_prim_vf, 2, 1, k, l) + call s_slip_wall(q_prim_vf, 2, 1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 2, 1, k, l) + call s_no_slip_wall(q_prim_vf, 2, 1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 2, 1, k, l) + call s_dirichlet(q_prim_vf, 2, 1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(2, 2)%sf(k, 0, & @@ -214,24 +218,24 @@ contains #:if not MFC_CASE_OPTIMIZATION or num_dims > 2 if (bc_z%beg >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 3, -1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 3, -1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = -buff_size, n + buff_size do k = -buff_size, m + buff_size select case (int(bc_type(3, 1)%sf(k, l, 0))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) - call s_ghost_cell_extrapolation(q_prim_vf, 3, -1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 3, -1, k, l, q_T_sf) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 3, -1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 3, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 3, -1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 3, -1, k, l, pb_in, mv_in, q_T_sf) case (BC_SLIP_WALL) - call s_slip_wall(q_prim_vf, 3, -1, k, l) + call s_slip_wall(q_prim_vf, 3, -1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 3, -1, k, l) + call s_no_slip_wall(q_prim_vf, 3, -1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 3, -1, k, l) + call s_dirichlet(q_prim_vf, 3, -1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(3, 1)%sf(k, l, & @@ -244,24 +248,24 @@ contains end if if (bc_z%end >= 0) then - call s_mpi_sendrecv_variables_buffers(q_prim_vf, 3, 1, sys_size, pb_in, mv_in) + call s_mpi_sendrecv_variables_buffers(q_prim_vf, 3, 1, sys_size, pb_in, mv_in, q_T_sf) else $:GPU_PARALLEL_LOOP(private='[l, k]', collapse=2) do l = -buff_size, n + buff_size do k = -buff_size, m + buff_size select case (int(bc_type(3, 2)%sf(k, l, 0))) case (BC_CHAR_SUP_OUTFLOW:BC_GHOST_EXTRAP) - call s_ghost_cell_extrapolation(q_prim_vf, 3, 1, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, 3, 1, k, l, q_T_sf) case (BC_REFLECTIVE) - call s_symmetry(q_prim_vf, 3, 1, k, l, pb_in, mv_in) + call s_symmetry(q_prim_vf, 3, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_PERIODIC) - call s_periodic(q_prim_vf, 3, 1, k, l, pb_in, mv_in) + call s_periodic(q_prim_vf, 3, 1, k, l, pb_in, mv_in, q_T_sf) case (BC_SlIP_WALL) - call s_slip_wall(q_prim_vf, 3, 1, k, l) + call s_slip_wall(q_prim_vf, 3, 1, k, l, q_T_sf) case (BC_NO_SLIP_WALL) - call s_no_slip_wall(q_prim_vf, 3, 1, k, l) + call s_no_slip_wall(q_prim_vf, 3, 1, k, l, q_T_sf) case (BC_DIRICHLET) - call s_dirichlet(q_prim_vf, 3, 1, k, l) + call s_dirichlet(q_prim_vf, 3, 1, k, l, q_T_sf) end select if (qbmm .and. (.not. polytropic) .and. present(pb_in) .and. present(mv_in) .and. (bc_type(3, 2)%sf(k, l, & @@ -277,13 +281,14 @@ contains end subroutine s_populate_variables_buffers !> Fill ghost cells by copying the nearest boundary cell value along the specified direction. - subroutine s_ghost_cell_extrapolation(q_prim_vf, bc_dir, bc_loc, k, l) + subroutine s_ghost_cell_extrapolation(q_prim_vf, bc_dir, bc_loc, k, l, q_T_sf) $:GPU_ROUTINE(function_name='s_ghost_cell_extrapolation', parallelism='[seq]', cray_inline=True) type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, i + type(scalar_field), optional, intent(inout) :: q_T_sf if (bc_dir == 1) then !< x-direction if (bc_loc == -1) then ! bc_x%beg @@ -292,12 +297,22 @@ contains q_prim_vf(i)%sf(-j, k, l) = q_prim_vf(i)%sf(0, k, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = q_T_sf%sf(0, k, l) + end do + end if else !< bc_x%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(m + j, k, l) = q_prim_vf(i)%sf(m, k, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = q_T_sf%sf(m, k, l) + end do + end if end if else if (bc_dir == 2) then !< y-direction if (bc_loc == -1) then !< bc_y%beg @@ -306,12 +321,23 @@ contains q_prim_vf(i)%sf(k, -j, l) = q_prim_vf(i)%sf(k, 0, l) end do end do + + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = q_T_sf%sf(k, 0, l) + end do + end if else !< bc_y%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(k, n + j, l) = q_prim_vf(i)%sf(k, n, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = q_T_sf%sf(k, n, l) + end do + end if end if else if (bc_dir == 3) then !< z-direction if (bc_loc == -1) then !< bc_z%beg @@ -320,19 +346,29 @@ contains q_prim_vf(i)%sf(k, l, -j) = q_prim_vf(i)%sf(k, l, 0) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = q_T_sf%sf(k, l, 0) + end do + end if else !< bc_z%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(k, l, p + j) = q_prim_vf(i)%sf(k, l, p) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = q_T_sf%sf(k, l, p) + end do + end if end if end if end subroutine s_ghost_cell_extrapolation !> Apply reflective (symmetry) boundary conditions by mirroring primitive variables and flipping the normal velocity component. - subroutine s_symmetry(q_prim_vf, bc_dir, bc_loc, k, l, pb_in, mv_in) + subroutine s_symmetry(q_prim_vf, bc_dir, bc_loc, k, l, pb_in, mv_in, q_T_sf) $:GPU_ROUTINE(parallelism='[seq]') type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf @@ -340,6 +376,7 @@ contains integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, q, i + type(scalar_field), optional, intent(inout) :: q_T_sf if (bc_dir == 1) then !< x-direction if (bc_loc == -1) then !< bc_x%beg @@ -354,6 +391,10 @@ contains q_prim_vf(i)%sf(-j, k, l) = q_prim_vf(i)%sf(j - 1, k, l) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(-j, k, l) = q_T_sf%sf(j - 1, k, l) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(1, i))%sf(-j, k, l) = -q_prim_vf(shear_BC_flip_indices(1, & @@ -388,6 +429,10 @@ contains q_prim_vf(i)%sf(m + j, k, l) = q_prim_vf(i)%sf(m - (j - 1), k, l) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(m + j, k, l) = q_T_sf%sf(m - (j - 1), k, l) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(1, i))%sf(m + j, k, l) = -q_prim_vf(shear_BC_flip_indices(1, & @@ -423,6 +468,10 @@ contains q_prim_vf(i)%sf(k, -j, l) = q_prim_vf(i)%sf(k, j - 1, l) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(k, -j, l) = q_T_sf%sf(k, j - 1, l) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(2, i))%sf(k, -j, l) = -q_prim_vf(shear_BC_flip_indices(2, i))%sf(k, & @@ -457,6 +506,10 @@ contains q_prim_vf(i)%sf(k, n + j, l) = q_prim_vf(i)%sf(k, n - (j - 1), l) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(k, n + j, l) = q_T_sf%sf(k, n - (j - 1), l) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(2, i))%sf(k, n + j, l) = -q_prim_vf(shear_BC_flip_indices(2, & @@ -493,6 +546,10 @@ contains q_prim_vf(i)%sf(k, l, -j) = q_prim_vf(i)%sf(k, l, j - 1) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(k, l, -j) = q_T_sf%sf(k, l, j - 1) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(3, i))%sf(k, l, -j) = -q_prim_vf(shear_BC_flip_indices(3, i))%sf(k, & @@ -527,6 +584,10 @@ contains q_prim_vf(i)%sf(k, l, p + j) = q_prim_vf(i)%sf(k, l, p - (j - 1)) end do + if (chemistry .and. present(q_T_sf)) then + q_T_sf%sf(k, l, p + j) = q_T_sf%sf(k, l, p - (j - 1)) + end if + if (elasticity) then do i = 1, shear_BC_flip_num q_prim_vf(shear_BC_flip_indices(3, i))%sf(k, l, p + j) = -q_prim_vf(shear_BC_flip_indices(3, & @@ -555,7 +616,7 @@ contains end subroutine s_symmetry !> Apply periodic boundary conditions by copying values from the opposite domain boundary. - subroutine s_periodic(q_prim_vf, bc_dir, bc_loc, k, l, pb_in, mv_in) + subroutine s_periodic(q_prim_vf, bc_dir, bc_loc, k, l, pb_in, mv_in, q_T_sf) $:GPU_ROUTINE(parallelism='[seq]') type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf @@ -563,6 +624,7 @@ contains integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, q, i + type(scalar_field), optional, intent(inout) :: q_T_sf if (bc_dir == 1) then !< x-direction if (bc_loc == -1) then !< bc_x%beg @@ -572,6 +634,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = q_T_sf%sf(m - (j - 1), k, l) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -589,6 +657,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = q_T_sf%sf(j - 1, k, l) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -608,6 +682,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = q_T_sf%sf(k, n - (j - 1), l) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -625,6 +705,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = q_T_sf%sf(k, j - 1, l) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -644,6 +730,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = q_T_sf%sf(k, l, p - (j - 1)) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -661,6 +753,12 @@ contains end do end do + if (chemistry .and. chem_params%diffusion .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = q_T_sf%sf(k, l, j - 1) + end do + end if + if (qbmm .and. .not. polytropic .and. present(pb_in) .and. present(mv_in)) then do i = 1, nb do q = 1, nnode @@ -732,13 +830,14 @@ contains end subroutine s_axis !> Apply slip wall boundary conditions by extrapolating scalars and reflecting the wall-normal velocity component. - subroutine s_slip_wall(q_prim_vf, bc_dir, bc_loc, k, l) + subroutine s_slip_wall(q_prim_vf, bc_dir, bc_loc, k, l, q_T_sf) $:GPU_ROUTINE(function_name='s_slip_wall',parallelism='[seq]', cray_inline=True) type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, i + type(scalar_field), optional, intent(inout) :: q_T_sf if (bc_dir == 1) then !< x-direction if (bc_loc == -1) then !< bc_x%beg @@ -751,6 +850,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_x%isothermal_in) then + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = 2._wp*bc_x%Twall_in - q_T_sf%sf(j - 1, k, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = q_T_sf%sf(j - 1, k, l) + end do + end if + end if else !< bc_x%end do i = 1, sys_size do j = 1, buff_size @@ -761,6 +872,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_x%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = 2._wp*bc_x%Twall_out - q_T_sf%sf(m - (j - 1), k, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = q_T_sf%sf(m - (j - 1), k, l) + end do + end if + end if end if else if (bc_dir == 2) then !< y-direction if (bc_loc == -1) then !< bc_y%beg @@ -773,6 +896,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_y%isothermal_in) then + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = 2._wp*bc_y%Twall_in - q_T_sf%sf(k, j - 1, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = q_T_sf%sf(k, j - 1, l) + end do + end if + end if else !< bc_y%end do i = 1, sys_size do j = 1, buff_size @@ -783,6 +918,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_y%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = 2._wp*bc_y%Twall_out - q_T_sf%sf(k, n - (j - 1), l) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = q_T_sf%sf(k, n - (j - 1), l) + end do + end if + end if end if else if (bc_dir == 3) then !< z-direction if (bc_loc == -1) then !< bc_z%beg @@ -795,6 +942,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_z%isothermal_in) then + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = 2._wp*bc_z%Twall_in - q_T_sf%sf(k, l, j - 1) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = q_T_sf%sf(k, l, j - 1) + end do + end if + end if else !< bc_z%end do i = 1, sys_size do j = 1, buff_size @@ -805,13 +964,25 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_z%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = 2._wp*bc_z%Twall_out - q_T_sf%sf(k, l, p - (j - 1)) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = q_T_sf%sf(k, l, p - (j - 1)) + end do + end if + end if end if end if end subroutine s_slip_wall !> Apply no-slip wall boundary conditions by reflecting and negating all velocity components at the wall. - subroutine s_no_slip_wall(q_prim_vf, bc_dir, bc_loc, k, l) + subroutine s_no_slip_wall(q_prim_vf, bc_dir, bc_loc, k, l, q_T_sf) $:GPU_ROUTINE(function_name='s_no_slip_wall',parallelism='[seq]', cray_inline=True) @@ -819,6 +990,7 @@ contains integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, i + type(scalar_field), optional, intent(inout) :: q_T_sf if (bc_dir == 1) then !< x-direction if (bc_loc == -1) then !< bc_x%beg @@ -835,6 +1007,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if ((bc_x%isothermal_in)) then + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = 2._wp*bc_x%Twall_in - q_T_sf%sf(j - 1, k, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = q_T_sf%sf(j - 1, k, l) + end do + end if + end if else !< bc_x%end do i = 1, sys_size do j = 1, buff_size @@ -849,6 +1033,18 @@ contains end if end do end do + + if (chemistry .and. present(q_T_sf)) then + if (bc_x%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = 2._wp*bc_x%Twall_out - q_T_sf%sf(m - (j - 1), k, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = q_T_sf%sf(m - (j - 1), k, l) + end do + end if + end if end if else if (bc_dir == 2) then !< y-direction if (bc_loc == -1) then !< bc_y%beg @@ -865,6 +1061,17 @@ contains end if end do end do + if (chemistry .and. present(q_T_sf)) then + if (bc_y%isothermal_in) then + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = 2._wp*bc_y%Twall_in - q_T_sf%sf(k, j - 1, l) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = q_T_sf%sf(k, j - 1, l) + end do + end if + end if else !< bc_y%end do i = 1, sys_size do j = 1, buff_size @@ -879,6 +1086,17 @@ contains end if end do end do + if (chemistry .and. present(q_T_sf)) then + if (bc_y%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = 2._wp*bc_y%Twall_out - q_T_sf%sf(k, n - (j - 1), l) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = q_T_sf%sf(k, n - (j - 1), l) + end do + end if + end if end if else if (bc_dir == 3) then !< z-direction if (bc_loc == -1) then !< bc_z%beg @@ -895,6 +1113,17 @@ contains end if end do end do + if (chemistry .and. present(q_T_sf)) then + if (bc_z%isothermal_in) then + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = 2._wp*bc_z%Twall_in - q_T_sf%sf(k, l, j - 1) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = q_T_sf%sf(k, l, j - 1) + end do + end if + end if else !< bc_z%end do i = 1, sys_size do j = 1, buff_size @@ -909,19 +1138,31 @@ contains end if end do end do + if (chemistry .and. present(q_T_sf)) then + if (bc_z%isothermal_out) then + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = 2._wp*bc_z%Twall_out - q_T_sf%sf(k, l, p - (j - 1)) + end do + else + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = q_T_sf%sf(k, l, p - (j - 1)) + end do + end if + end if end if end if end subroutine s_no_slip_wall !> Apply Dirichlet boundary conditions by prescribing ghost cell values from stored boundary buffers. - subroutine s_dirichlet(q_prim_vf, bc_dir, bc_loc, k, l) + subroutine s_dirichlet(q_prim_vf, bc_dir, bc_loc, k, l, q_T_sf) $:GPU_ROUTINE(function_name='s_dirichlet',parallelism='[seq]', cray_inline=True) type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf integer, intent(in) :: bc_dir, bc_loc integer, intent(in) :: k, l integer :: j, i + type(scalar_field), optional, intent(inout) :: q_T_sf #ifdef MFC_SIMULATION if (bc_dir == 1) then !< x-direction @@ -931,12 +1172,22 @@ contains q_prim_vf(i)%sf(-j, k, l) = bc_buffers(1, 1)%sf(i, k, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(-j, k, l) = bc_buffers(1, 1)%sf(sys_size + 1, k, l) + end do + end if else !< bc_x%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(m + j, k, l) = bc_buffers(1, 2)%sf(i, k, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(m + j, k, l) = bc_buffers(1, 2)%sf(sys_size + 1, k, l) + end do + end if end if else if (bc_dir == 2) then !< y-direction #:if not MFC_CASE_OPTIMIZATION or num_dims > 1 @@ -946,12 +1197,22 @@ contains q_prim_vf(i)%sf(k, -j, l) = bc_buffers(2, 1)%sf(k, i, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, -j, l) = bc_buffers(2, 1)%sf(k, sys_size + 1, l) + end do + end if else !< bc_y%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(k, n + j, l) = bc_buffers(2, 2)%sf(k, i, l) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, n + j, l) = bc_buffers(2, 2)%sf(k, sys_size + 1, l) + end do + end if end if #:endif else if (bc_dir == 3) then !< z-direction @@ -962,17 +1223,27 @@ contains q_prim_vf(i)%sf(k, l, -j) = bc_buffers(3, 1)%sf(k, l, i) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, -j) = bc_buffers(3, 1)%sf(k, l, sys_size + 1) + end do + end if else !< bc_z%end do i = 1, sys_size do j = 1, buff_size q_prim_vf(i)%sf(k, l, p + j) = bc_buffers(3, 2)%sf(k, l, i) end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 1, buff_size + q_T_sf%sf(k, l, p + j) = bc_buffers(3, 2)%sf(k, l, sys_size + 1) + end do + end if end if #:endif end if #else - call s_ghost_cell_extrapolation(q_prim_vf, bc_dir, bc_loc, k, l) + call s_ghost_cell_extrapolation(q_prim_vf, bc_dir, bc_loc, k, l, q_T_sf) #endif end subroutine s_dirichlet @@ -1578,7 +1849,7 @@ contains end subroutine s_create_mpi_types !> Write boundary condition type and buffer data to serial (unformatted) restart files. - subroutine s_write_serial_boundary_condition_files(q_prim_vf, bc_type, step_dirpath, old_grid_in) + subroutine s_write_serial_boundary_condition_files(q_prim_vf, bc_type, step_dirpath, old_grid_in, q_T_sf) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_vf type(integer_field), dimension(1:num_dims,1:2), intent(in) :: bc_type @@ -1587,6 +1858,7 @@ contains integer :: dir, loc character(len=path_len) :: file_path character(len=10) :: status + type(scalar_field), optional, intent(in) :: q_T_sf if (old_grid_in) then status = 'old' @@ -1594,7 +1866,7 @@ contains status = 'new' end if - call s_pack_boundary_condition_buffers(q_prim_vf) + call s_pack_boundary_condition_buffers(q_prim_vf, q_T_sf) file_path = trim(step_dirpath) // '/bc_type.dat' open (1, FILE=trim(file_path), form='unformatted', STATUS=status) @@ -1617,12 +1889,13 @@ contains end subroutine s_write_serial_boundary_condition_files !> Write boundary condition type and buffer data to per-rank parallel files using MPI I/O. - subroutine s_write_parallel_boundary_condition_files(q_prim_vf, bc_type) + subroutine s_write_parallel_boundary_condition_files(q_prim_vf, bc_type, q_T_sf) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_vf type(integer_field), dimension(1:num_dims,1:2), intent(in) :: bc_type integer :: dir, loc character(len=path_len) :: file_loc, file_path + type(scalar_field), intent(in), optional :: q_T_sf #ifdef MFC_MPI integer :: ierr @@ -1631,7 +1904,7 @@ contains logical :: dir_check integer :: nelements - call s_pack_boundary_condition_buffers(q_prim_vf) + call s_pack_boundary_condition_buffers(q_prim_vf, q_T_sf) file_loc = trim(case_dir) // '/restart_data/boundary_conditions' if (proc_rank == 0) then @@ -1783,10 +2056,11 @@ contains end subroutine s_read_parallel_boundary_condition_files !> Pack primitive variable boundary slices into bc_buffers arrays for serialization. - subroutine s_pack_boundary_condition_buffers(q_prim_vf) + subroutine s_pack_boundary_condition_buffers(q_prim_vf, q_T_sf) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_vf integer :: i, j, k + type(scalar_field), intent(in), optional :: q_T_sf do k = 0, p do j = 0, n @@ -1794,6 +2068,10 @@ contains bc_buffers(1, 1)%sf(i, j, k) = q_prim_vf(i)%sf(0, j, k) bc_buffers(1, 2)%sf(i, j, k) = q_prim_vf(i)%sf(m, j, k) end do + if (chemistry .and. present(q_T_sf)) then + bc_buffers(1, 1)%sf(sys_size + 1, j, k) = q_T_sf%sf(0, j, k) + bc_buffers(1, 2)%sf(sys_size + 1, j, k) = q_T_sf%sf(m, j, k) + end if end do end do @@ -1806,6 +2084,12 @@ contains bc_buffers(2, 2)%sf(i, j, k) = q_prim_vf(j)%sf(i, n, k) end do end do + if (chemistry .and. present(q_T_sf)) then + do i = 0, m + bc_buffers(2, 1)%sf(i, sys_size + 1, k) = q_T_sf%sf(i, 0, k) + bc_buffers(2, 2)%sf(i, sys_size + 1, k) = q_T_sf%sf(i, n, k) + end do + end if end do #:if not MFC_CASE_OPTIMIZATION or num_dims > 2 @@ -1818,6 +2102,14 @@ contains end do end do end do + if (chemistry .and. present(q_T_sf)) then + do j = 0, n + do i = 0, m + bc_buffers(3, 1)%sf(i, j, sys_size + 1) = q_T_sf%sf(i, j, 0) + bc_buffers(3, 2)%sf(i, j, sys_size + 1) = q_T_sf%sf(i, j, p) + end do + end do + end if end if #:endif end if diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index b8464fca6e..93057f4efe 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -160,12 +160,13 @@ contains end subroutine s_compute_chemistry_reaction_flux !> Compute species mass diffusion fluxes at cell interfaces using mixture-averaged diffusivities. - subroutine s_compute_chemistry_diffusion_flux(idir, q_prim_qp, flux_src_vf, irx, iry, irz) + subroutine s_compute_chemistry_diffusion_flux(idir, q_prim_qp, flux_src_vf, irx, iry, irz, q_T_sf) type(scalar_field), dimension(sys_size), intent(in) :: q_prim_qp type(scalar_field), dimension(sys_size), intent(inout) :: flux_src_vf type(int_bounds_info), intent(in) :: irx, iry, irz integer, intent(in) :: idir + type(scalar_field), intent(in) :: q_T_sf #:if not MFC_CASE_OPTIMIZATION and USING_AMD real(wp), dimension(10) :: Xs_L, Xs_R, Xs_cell, Ys_L, Ys_R, Ys_cell @@ -180,7 +181,7 @@ contains #:endif real(wp) :: Mass_Diffu_Energy - real(wp) :: MW_L, MW_R, MW_cell, Rgas_L, Rgas_R, T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic + real(wp) :: MW_L, MW_R, MW_cell, T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic real(wp) :: lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing real(wp) :: Cp_L, Cp_R real(wp) :: diffusivity_L, diffusivity_R, diffusivity_cell @@ -202,8 +203,8 @@ contains $:GPU_PARALLEL_LOOP(collapse=3, private='[x, y, z, i, eqn, Ys_L, Ys_R, Ys_cell, Xs_L, Xs_R, & & mass_diffusivities_mixavg1, mass_diffusivities_mixavg2, mass_diffusivities_mixavg_Cell, & & h_l, h_r, Xs_cell, h_k, dXk_dxi, Mass_Diffu_Flux, Mass_Diffu_Energy, MW_L, MW_R, MW_cell, & - & Rgas_L, Rgas_R, T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic, lambda_L, lambda_R, & - & lambda_Cell, dT_dxi, grid_spacing]', copyin='[offsets]') + & T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic, lambda_L, lambda_R, lambda_Cell, & + & dT_dxi, grid_spacing]', copyin='[offsets]') do z = isc3%beg, isc3%end do y = isc2%beg, isc2%end do x = isc1%beg, isc1%end @@ -234,18 +235,14 @@ contains call get_mole_fractions(MW_L, Ys_L, Xs_L) call get_mole_fractions(MW_R, Ys_R, Xs_R) - ! Calculate gas constants and thermodynamic properties - Rgas_L = gas_constant/MW_L - Rgas_R = gas_constant/MW_R - - P_L = q_prim_qp(eqn_idx%E)%sf(x, y, z) - P_R = q_prim_qp(eqn_idx%E)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + P_L = q_prim_qp(E_idx)%sf(x, y, z) + P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) rho_L = q_prim_qp(1)%sf(x, y, z) rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) - T_L = P_L/rho_L/Rgas_L - T_R = P_R/rho_R/Rgas_R + T_L = q_T_sf%sf(x, y, z) + T_R = q_T_sf%sf(x + offsets(1), y + offsets(2), z + offsets(3)) rho_cell = 0.5_wp*(rho_L + rho_R) dT_dxi = (T_R - T_L)/grid_spacing @@ -341,9 +338,9 @@ contains else if (chem_params%transport_model == 2) then ! Note: Added ALL scalars and 'i'/'eqn' to private list to prevent race conditions. $:GPU_PARALLEL_LOOP(collapse=3, private='[x, y, z, i, eqn, Ys_L, Ys_R, Ys_cell, dYk_dxi, Mass_Diffu_Flux, & - & grid_spacing, MW_L, MW_R, MW_cell, Rgas_L, Rgas_R, P_L, P_R, rho_L, rho_R, rho_cell, T_L, & - & T_R, Cp_L, Cp_R, hmix_L, hmix_R, dh_dxi, lambda_L, lambda_R, lambda_Cell, diffusivity_L, & - & diffusivity_R, diffusivity_cell, Mass_Diffu_Energy]', copyin='[offsets]') + & grid_spacing, MW_L, MW_R, MW_cell, P_L, P_R, rho_L, rho_R, rho_cell, T_L, T_R, Cp_L, Cp_R, & + & hmix_L, hmix_R, dh_dxi, lambda_L, lambda_R, lambda_Cell, diffusivity_L, diffusivity_R, & + & diffusivity_cell, Mass_Diffu_Energy]', copyin='[offsets]') do z = isc3%beg, isc3%end do y = isc2%beg, isc2%end do x = isc1%beg, isc1%end @@ -371,18 +368,14 @@ contains call get_mixture_molecular_weight(Ys_R, MW_R) MW_cell = 0.5_wp*(MW_L + MW_R) - ! Calculate gas constants and thermodynamic properties - Rgas_L = gas_constant/MW_L - Rgas_R = gas_constant/MW_R - - P_L = q_prim_qp(eqn_idx%E)%sf(x, y, z) - P_R = q_prim_qp(eqn_idx%E)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + P_L = q_prim_qp(E_idx)%sf(x, y, z) + P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) rho_L = q_prim_qp(1)%sf(x, y, z) rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) - T_L = P_L/rho_L/Rgas_L - T_R = P_R/rho_R/Rgas_R + T_L = q_T_sf%sf(x, y, z) + T_R = q_T_sf%sf(x + offsets(1), y + offsets(2), z + offsets(3)) rho_cell = 0.5_wp*(rho_L + rho_R) diff --git a/src/common/m_derived_types.fpp b/src/common/m_derived_types.fpp index b7de058c93..6ee2e836a5 100644 --- a/src/common/m_derived_types.fpp +++ b/src/common/m_derived_types.fpp @@ -112,6 +112,8 @@ module m_derived_types real(wp), dimension(3) :: vel_in, vel_out real(wp), dimension(num_fluids_max) :: alpha_rho_in, alpha_in logical :: grcbc_in, grcbc_out, grcbc_vel_out + logical :: isothermal_in, isothermal_out + real(wp) :: Twall_in, Twall_out end type int_bounds_info !> Groups the x, y, z boundary condition begin/end codes for passing as a single argument. diff --git a/src/common/m_mpi_common.fpp b/src/common/m_mpi_common.fpp index f6a729b166..9138b1e2f3 100644 --- a/src/common/m_mpi_common.fpp +++ b/src/common/m_mpi_common.fpp @@ -43,6 +43,8 @@ contains if (qbmm .and. .not. polytropic) then v_size = sys_size + 2*nb*nnode + else if (chemistry .and. chem_params%diffusion) then + v_size = sys_size + 1 else v_size = sys_size end if @@ -494,7 +496,7 @@ contains !> The goal of this procedure is to populate the buffers of the cell-average conservative variables by communicating with the !! neighboring processors. - subroutine s_mpi_sendrecv_variables_buffers(q_comm, mpi_dir, pbc_loc, nVar, pb_in, mv_in) + subroutine s_mpi_sendrecv_variables_buffers(q_comm, mpi_dir, pbc_loc, nVar, pb_in, mv_in, q_T_sf) type(scalar_field), dimension(1:), intent(inout) :: q_comm real(stp), optional, dimension(idwbuff(1)%beg:,idwbuff(2)%beg:,idwbuff(3)%beg:,1:,1:), intent(inout) :: pb_in, mv_in @@ -504,8 +506,9 @@ contains type(int_bounds_info) :: boundary_conditions(1:3) integer :: beg_end(1:2), grid_dims(1:3) integer :: dst_proc, src_proc, recv_tag, send_tag - logical :: beg_end_geq_0, qbmm_comm + logical :: beg_end_geq_0, qbmm_comm, chem_diff_comm integer :: pack_offset, unpack_offset + type(scalar_field), optional, intent(inout) :: q_T_sf #ifdef MFC_MPI integer :: ierr !< Generic flag used to identify and report MPI errors @@ -513,12 +516,18 @@ contains call nvtxStartRange("RHS-COMM-PACKBUF") qbmm_comm = .false. + chem_diff_comm = .false. if (present(pb_in) .and. present(mv_in) .and. qbmm .and. .not. polytropic) then qbmm_comm = .true. v_size = nVar + 2*nb*nnode buffer_counts = (/buff_size*v_size*(n + 1)*(p + 1), buff_size*v_size*(m + 2*buff_size + 1)*(p + 1), & & buff_size*v_size*(m + 2*buff_size + 1)*(n + 2*buff_size + 1)/) + else if (chemistry .and. chem_params%diffusion) then + chem_diff_comm = .true. + v_size = nVar + 1 + buffer_counts = (/buff_size*v_size*(n + 1)*(p + 1), buff_size*v_size*(m + 2*buff_size + 1)*(p + 1), & + & buff_size*v_size*(m + 2*buff_size + 1)*(n + 2*buff_size + 1)/) else v_size = nVar buffer_counts = (/buff_size*v_size*(n + 1)*(p + 1), buff_size*v_size*(m + 2*buff_size + 1)*(p + 1), & @@ -571,6 +580,19 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = 0, p + do k = 0, n + do j = 0, buff_size - 1 + r = nVar + v_size*(j + buff_size*(k + (n + 1)*l)) + buff_send(r) = real(q_T_sf%sf(j + pack_offset, k, l), kind=wp) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=4,private='[r]') do l = 0, p @@ -616,6 +638,19 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = 0, p + do k = 0, buff_size - 1 + do j = -buff_size, m + buff_size + r = nVar + v_size*((j + buff_size) + (m + 2*buff_size + 1)*(k + buff_size*l)) + buff_send(r) = real(q_T_sf%sf(j, k + pack_offset, l), kind=wp) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=5,private='[r]') do i = nVar + 1, nVar + nnode @@ -664,6 +699,20 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = 0, buff_size - 1 + do k = -buff_size, n + buff_size + do j = -buff_size, m + buff_size + r = nVar + v_size*((j + buff_size) + (m + 2*buff_size + 1)*((k + buff_size) + (n & + & + 2*buff_size + 1)*l)) + buff_send(r) = real(q_T_sf%sf(j, k, l + pack_offset), kind=wp) + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=5,private='[r]') do i = nVar + 1, nVar + nnode @@ -762,6 +811,25 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = 0, p + do k = 0, n + do j = -buff_size, -1 + r = nVar + v_size*(j + buff_size*((k + 1) + (n + 1)*l)) + q_T_sf%sf(j + unpack_offset, k, l) = real(buff_recv(r), kind=stp) +#if defined(__INTEL_COMPILER) + if (ieee_is_nan(q_T_sf%sf(j + unpack_offset, k, l))) then + print *, "Error", j, k, l, i + call s_mpi_abort("NaN(s) in recv") + end if +#endif + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=5,private='[r]') do l = 0, p @@ -813,6 +881,25 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = 0, p + do k = -buff_size, -1 + do j = -buff_size, m + buff_size + r = nVar + v_size*((j + buff_size) + (m + 2*buff_size + 1)*((k + buff_size) + buff_size*l)) + q_T_sf%sf(j, k + unpack_offset, l) = real(buff_recv(r), kind=stp) +#if defined(__INTEL_COMPILER) + if (ieee_is_nan(q_T_sf%sf(j, k + unpack_offset, l))) then + print *, "Error", j, k, l, i + call s_mpi_abort("NaN(s) in recv") + end if +#endif + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=5,private='[r]') do i = nVar + 1, nVar + nnode @@ -867,6 +954,26 @@ contains end do $:END_GPU_PARALLEL_LOOP() + if (chem_diff_comm) then + $:GPU_PARALLEL_LOOP(collapse=3,private='[r]') + do l = -buff_size, -1 + do k = -buff_size, n + buff_size + do j = -buff_size, m + buff_size + r = nVar + v_size*((j + buff_size) + (m + 2*buff_size + 1)*((k + buff_size) + (n & + & + 2*buff_size + 1)*(l + buff_size))) + q_T_sf%sf(j, k, l + unpack_offset) = real(buff_recv(r), kind=stp) +#if defined(__INTEL_COMPILER) + if (ieee_is_nan(q_T_sf%sf(j, k, l + unpack_offset))) then + print *, "Error", j, k, l, i + call s_mpi_abort("NaN(s) in recv") + end if +#endif + end do + end do + end do + $:END_GPU_PARALLEL_LOOP() + end if + if (qbmm_comm) then $:GPU_PARALLEL_LOOP(collapse=5,private='[r]') do i = nVar + 1, nVar + nnode diff --git a/src/post_process/m_global_parameters.fpp b/src/post_process/m_global_parameters.fpp index 9dec6f9434..122fb73a86 100644 --- a/src/post_process/m_global_parameters.fpp +++ b/src/post_process/m_global_parameters.fpp @@ -336,6 +336,13 @@ contains #:endfor #:endfor + #:for dir in {'x', 'y', 'z'} + bc_${dir}$%isothermal_in = .false. + bc_${dir}$%isothermal_out = .false. + bc_${dir}$%Twall_in = dflt_real + bc_${dir}$%Twall_out = dflt_real + #:endfor + chem_params%gamma_method = 1 chem_params%transport_model = 1 diff --git a/src/post_process/m_mpi_proxy.fpp b/src/post_process/m_mpi_proxy.fpp index c91f140d39..3cc76ed04e 100644 --- a/src/post_process/m_mpi_proxy.fpp +++ b/src/post_process/m_mpi_proxy.fpp @@ -77,16 +77,18 @@ contains call MPI_BCAST(${VAR}$, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) #:endfor - #:for VAR in [ 'cyl_coord', 'mpp_lim', 'mixture_err', & - & 'alt_soundspeed', 'hypoelasticity', 'mhd', 'parallel_io', & - & 'rho_wrt', 'E_wrt', 'pres_wrt', 'gamma_wrt', 'sim_data', & - & 'heat_ratio_wrt', 'pi_inf_wrt', 'pres_inf_wrt', 'cons_vars_wrt', & - & 'prim_vars_wrt', 'c_wrt', 'qm_wrt','schlieren_wrt','chem_wrt_T', & - & 'bubbles_euler', 'qbmm', 'polytropic', 'polydisperse', & - & 'file_per_process', 'relax', 'cf_wrt', 'igr', 'liutex_wrt', & - & 'adv_n', 'ib', 'cfl_adap_dt', 'cfl_const_dt', 'cfl_dt', & - & 'surface_tension', 'hyperelasticity', 'bubbles_lagrange', & - & 'output_partial_domain', 'relativity', 'cont_damage', 'bc_io', & + #:for VAR in [ 'cyl_coord', 'mpp_lim', 'mixture_err', & + & 'alt_soundspeed', 'hypoelasticity', 'mhd', 'parallel_io', & + & 'rho_wrt', 'E_wrt', 'pres_wrt', 'gamma_wrt', 'sim_data', & + & 'heat_ratio_wrt', 'pi_inf_wrt', 'pres_inf_wrt', 'cons_vars_wrt', & + & 'prim_vars_wrt', 'c_wrt', 'qm_wrt','schlieren_wrt','chem_wrt_T', & + & 'bubbles_euler', 'qbmm', 'polytropic', 'polydisperse', & + & 'file_per_process', 'relax', 'cf_wrt', 'igr', 'liutex_wrt', & + & 'bc_x%isothermal_in', 'bc_y%isothermal_in', 'bc_z%isothermal_in', & + & 'bc_x%isothermal_out', 'bc_y%isothermal_out', 'bc_z%isothermal_out',& + & 'adv_n', 'ib', 'cfl_adap_dt', 'cfl_const_dt', 'cfl_dt', & + & 'surface_tension', 'hyperelasticity', 'bubbles_lagrange', & + & 'output_partial_domain', 'relativity', 'cont_damage', 'bc_io', & & 'down_sample','fft_wrt', 'hyper_cleaning', 'ib_state_wrt'] call MPI_BCAST(${VAR}$, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) #:endfor @@ -128,9 +130,11 @@ contains end if #:for VAR in [ 'pref', 'rhoref', 'R0ref', 'poly_sigma', 'Web', 'Ca', & - & 'Re_inv', 'Bx0', 'sigma', 't_save', 't_stop', & - & 'x_output%beg', 'x_output%end', 'y_output%beg', & - & 'y_output%end', 'z_output%beg', 'z_output%end'] + & 'Re_inv', 'Bx0', 'sigma', 't_save', 't_stop', & + & 'x_output%beg', 'x_output%end', 'y_output%beg', & + & 'y_output%end', 'z_output%beg', 'z_output%end', & + & 'bc_x%Twall_in', 'bc_x %Twall_out', 'bc_y%Twall_in',& + & 'bc_y%Twall_out','bc_z%Twall_in', 'bc_z%Twall_out' ] call MPI_BCAST(${VAR}$, 1, mpi_p, 0, MPI_COMM_WORLD, ierr) #:endfor call MPI_BCAST(schlieren_alpha(1), num_fluids_max, mpi_p, 0, MPI_COMM_WORLD, ierr) diff --git a/src/post_process/m_start_up.fpp b/src/post_process/m_start_up.fpp index 48fe35abc1..e90cbdcbd5 100644 --- a/src/post_process/m_start_up.fpp +++ b/src/post_process/m_start_up.fpp @@ -165,13 +165,13 @@ contains call s_read_data_files(t_step) + if (chemistry) call s_compute_q_T_sf(q_T_sf, q_cons_vf, idwbuff) + if (buff_size > 0) then call s_populate_grid_variables_buffers() - call s_populate_variables_buffers(bc_type, q_cons_vf) + call s_populate_variables_buffers(bc_type, q_cons_vf, q_T_sf=q_T_sf) end if - if (chemistry) call s_compute_q_T_sf(q_T_sf, q_cons_vf, idwbuff) - call s_convert_conservative_to_primitive_variables(q_cons_vf, q_T_sf, q_prim_vf, idwbuff) end subroutine s_perform_time_step diff --git a/src/pre_process/m_data_output.fpp b/src/pre_process/m_data_output.fpp index 6b37933e89..e8583242ad 100644 --- a/src/pre_process/m_data_output.fpp +++ b/src/pre_process/m_data_output.fpp @@ -33,12 +33,13 @@ module m_data_output abstract interface !> Interface for the conservative data - impure subroutine s_write_abstract_data_files(q_cons_vf, q_prim_vf, bc_type) + impure subroutine s_write_abstract_data_files(q_cons_vf, q_prim_vf, bc_type, q_T_sf) import :: scalar_field, integer_field, sys_size, m, n, p, pres_field, num_dims type(scalar_field), dimension(sys_size), intent(inout) :: q_cons_vf, q_prim_vf type(integer_field), dimension(1:num_dims,-1:1), intent(in) :: bc_type + type(scalar_field), intent(inout), optional :: q_T_sf end subroutine s_write_abstract_data_files end interface @@ -51,7 +52,7 @@ module m_data_output contains !> Writes grid and initial condition data files to the "0" time-step directory in the local processor rank folder - impure subroutine s_write_serial_data_files(q_cons_vf, q_prim_vf, bc_type) + impure subroutine s_write_serial_data_files(q_cons_vf, q_prim_vf, bc_type, q_T_sf) type(scalar_field), dimension(sys_size), intent(inout) :: q_cons_vf, q_prim_vf type(integer_field), dimension(1:num_dims,-1:1), intent(in) :: bc_type @@ -69,6 +70,7 @@ contains real(wp) :: pres, T real(wp) :: rhoYks(1:num_species) real(wp) :: pres_mag + type(scalar_field), intent(inout), optional :: q_T_sf pres_mag = 0._wp @@ -86,7 +88,7 @@ contains if (igr) then call s_write_serial_boundary_condition_files(q_cons_vf, bc_type, t_step_dir, old_grid) else - call s_write_serial_boundary_condition_files(q_prim_vf, bc_type, t_step_dir, old_grid) + call s_write_serial_boundary_condition_files(q_prim_vf, bc_type, t_step_dir, old_grid, q_T_sf) end if end if @@ -381,10 +383,11 @@ contains end subroutine s_write_serial_data_files !> Writes grid and initial condition data files in parallel to the "0" time-step directory in the local processor rank folder - impure subroutine s_write_parallel_data_files(q_cons_vf, q_prim_vf, bc_type) + impure subroutine s_write_parallel_data_files(q_cons_vf, q_prim_vf, bc_type, q_T_sf) type(scalar_field), dimension(sys_size), intent(inout) :: q_cons_vf, q_prim_vf type(integer_field), dimension(1:num_dims,-1:1), intent(in) :: bc_type + type(scalar_field), optional, intent(inout) :: q_T_sf #ifdef MFC_MPI integer :: ifile, ierr, data_size @@ -564,7 +567,7 @@ contains if (igr) then call s_write_parallel_boundary_condition_files(q_cons_vf, bc_type) else - call s_write_parallel_boundary_condition_files(q_prim_vf, bc_type) + call s_write_parallel_boundary_condition_files(q_prim_vf, bc_type, q_T_sf) end if end if diff --git a/src/pre_process/m_global_parameters.fpp b/src/pre_process/m_global_parameters.fpp index 4105e7aa91..008651deb1 100644 --- a/src/pre_process/m_global_parameters.fpp +++ b/src/pre_process/m_global_parameters.fpp @@ -275,6 +275,13 @@ contains #:endfor #:endfor + #:for dir in {'x', 'y', 'z'} + bc_${dir}$%isothermal_in = .false. + bc_${dir}$%isothermal_out = .false. + bc_${dir}$%Twall_in = dflt_real + bc_${dir}$%Twall_out = dflt_real + #:endfor + parallel_io = .false. file_per_process = .false. precision = 2 diff --git a/src/pre_process/m_initial_condition.fpp b/src/pre_process/m_initial_condition.fpp index 29a2747832..89d44d232f 100644 --- a/src/pre_process/m_initial_condition.fpp +++ b/src/pre_process/m_initial_condition.fpp @@ -138,11 +138,16 @@ contains if (perturb_sph) call s_perturb_sphere(q_prim_vf) if (mixlayer_perturb) call s_perturb_mixlayer(q_prim_vf) if (simplex_perturb) call s_perturb_simplex(q_prim_vf) - if (elliptic_smoothing) call s_elliptic_smoothing(q_prim_vf, bc_type) + if (chemistry) call s_compute_T_from_primitives(q_T_sf, q_prim_vf, idwint) - call s_convert_primitive_to_conservative_variables(q_prim_vf, q_cons_vf) + if (elliptic_smoothing .and. chemistry) then + call s_elliptic_smoothing(q_prim_vf, bc_type, q_T_sf) + call s_compute_T_from_primitives(q_T_sf, q_prim_vf, idwint) + else if (elliptic_smoothing) then + call s_elliptic_smoothing(q_prim_vf, bc_type) + end if - if (chemistry) call s_compute_T_from_primitives(q_T_sf, q_prim_vf, idwint) + call s_convert_primitive_to_conservative_variables(q_prim_vf, q_cons_vf) if (qbmm .and. .not. polytropic) then call s_initialize_mv(q_cons_vf, mv%sf) diff --git a/src/pre_process/m_mpi_proxy.fpp b/src/pre_process/m_mpi_proxy.fpp index e9545ce865..33b4b00d05 100644 --- a/src/pre_process/m_mpi_proxy.fpp +++ b/src/pre_process/m_mpi_proxy.fpp @@ -37,14 +37,16 @@ contains call MPI_BCAST(${VAR}$, 1, MPI_INTEGER, 0, MPI_COMM_WORLD, ierr) #:endfor - #:for VAR in [ 'old_grid','old_ic','stretch_x','stretch_y','stretch_z',& - & 'cyl_coord','mpp_lim','hypoelasticity', 'relax', 'parallel_io', & - & 'perturb_flow', 'perturb_sph', 'mixlayer_vel_profile', & - & 'mixlayer_perturb', 'bubbles_euler', 'polytropic', 'polydisperse',& - & 'qbmm', 'file_per_process', 'adv_n', 'ib' , 'cfl_adap_dt', & - & 'cfl_const_dt', 'cfl_dt', 'surface_tension', & - & 'hyperelasticity', 'pre_stress', 'elliptic_smoothing', 'viscous',& - & 'bubbles_lagrange', 'bc_io', 'mhd', 'relativity', 'cont_damage', & + #:for VAR in [ 'old_grid','old_ic','stretch_x','stretch_y','stretch_z', & + & 'cyl_coord','mpp_lim','hypoelasticity', 'relax', 'parallel_io', & + & 'perturb_flow', 'perturb_sph', 'mixlayer_vel_profile', & + & 'mixlayer_perturb', 'bubbles_euler', 'polytropic', 'polydisperse', & + & 'qbmm', 'file_per_process', 'adv_n', 'ib' , 'cfl_adap_dt', & + & 'cfl_const_dt', 'cfl_dt', 'surface_tension', & + & 'bc_x%isothermal_in', 'bc_y%isothermal_in', 'bc_z%isothermal_in', & + & 'bc_x%isothermal_out', 'bc_y%isothermal_out', 'bc_z%isothermal_out',& + & 'hyperelasticity', 'pre_stress', 'elliptic_smoothing', 'viscous', & + & 'bubbles_lagrange', 'bc_io', 'mhd', 'relativity', 'cont_damage', & & 'igr', 'down_sample', 'simplex_perturb','fft_wrt', 'hyper_cleaning' ] call MPI_BCAST(${VAR}$, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD, ierr) #:endfor @@ -57,7 +59,9 @@ contains & 'perturb_flow_mag', 'pref', 'rhoref', 'poly_sigma', 'R0ref', & & 'Web', 'Ca', 'Re_inv', 'sigR', 'sigV', 'rhoRV', 'palpha_eps', & & 'ptgalpha_eps', 'sigma', 'pi_fac', 'mixlayer_vel_coef', 'Bx0', & - & 'mixlayer_perturb_k0'] + & 'mixlayer_perturb_k0', 'bc_x%Twall_in', 'bc_x%Twall_out', & + & 'bc_y%Twall_in', 'bc_y%Twall_out', 'bc_z%Twall_in', & + & 'bc_z%Twall_out'] call MPI_BCAST(${VAR}$, 1, mpi_p, 0, MPI_COMM_WORLD, ierr) #:endfor diff --git a/src/pre_process/m_perturbation.fpp b/src/pre_process/m_perturbation.fpp index 6c3b74ad3b..cc83378396 100644 --- a/src/pre_process/m_perturbation.fpp +++ b/src/pre_process/m_perturbation.fpp @@ -84,15 +84,16 @@ contains end subroutine s_perturb_surrounding_flow !> Iteratively smooth all primitive variable fields using a discrete elliptic (Laplacian) filter. - impure subroutine s_elliptic_smoothing(q_prim_vf, bc_type) + impure subroutine s_elliptic_smoothing(q_prim_vf, bc_type, q_T_sf) type(scalar_field), dimension(sys_size), intent(inout) :: q_prim_vf type(integer_field), dimension(1:num_dims,1:2), intent(in) :: bc_type + type(scalar_field), optional, intent(inout) :: q_T_sf integer :: i, j, k, l, q do q = 1, elliptic_smoothing_iters ! Communication of buffer regions and apply boundary conditions - call s_populate_variables_buffers(bc_type, q_prim_vf, pb%sf, mv%sf) + call s_populate_variables_buffers(bc_type, q_prim_vf, pb%sf, mv%sf, q_T_sf) ! Perform smoothing and store in temp array if (n == 0) then diff --git a/src/pre_process/m_start_up.fpp b/src/pre_process/m_start_up.fpp index b0a2eeef7e..25597baad7 100644 --- a/src/pre_process/m_start_up.fpp +++ b/src/pre_process/m_start_up.fpp @@ -569,7 +569,11 @@ contains call s_infinite_relaxation_k(q_cons_vf) end if - call s_write_data_files(q_cons_vf, q_prim_vf, bc_type) + if (chemistry) then + call s_write_data_files(q_cons_vf, q_prim_vf, bc_type, q_T_sf) + else + call s_write_data_files(q_cons_vf, q_prim_vf, bc_type) + end if call cpu_time(finish) diff --git a/src/simulation/m_data_output.fpp b/src/simulation/m_data_output.fpp index 80b11544ea..88198d216b 100644 --- a/src/simulation/m_data_output.fpp +++ b/src/simulation/m_data_output.fpp @@ -648,12 +648,13 @@ contains end subroutine s_write_serial_data_files !> Write grid and conservative variable data files in parallel via MPI I/O - impure subroutine s_write_parallel_data_files(q_cons_vf, t_step, bc_type, beta) + impure subroutine s_write_parallel_data_files(q_cons_vf, t_step, bc_type, beta, q_T_sf) type(scalar_field), dimension(sys_size), intent(inout) :: q_cons_vf integer, intent(in) :: t_step type(scalar_field), intent(inout), optional :: beta type(integer_field), dimension(1:num_dims,-1:1), intent(in) :: bc_type + type(scalar_field), intent(inout), optional :: q_T_sf #ifdef MFC_MPI integer :: ifile, ierr, data_size diff --git a/src/simulation/m_global_parameters.fpp b/src/simulation/m_global_parameters.fpp index 9107a0869c..aa97761ce9 100644 --- a/src/simulation/m_global_parameters.fpp +++ b/src/simulation/m_global_parameters.fpp @@ -734,6 +734,13 @@ contains bc_${dir}$%grcbc_vel_out = .false. #:endfor + #:for dir in {'x', 'y', 'z'} + bc_${dir}$%isothermal_in = .false. + bc_${dir}$%isothermal_out = .false. + bc_${dir}$%Twall_in = dflt_real + bc_${dir}$%Twall_out = dflt_real + #:endfor + ! Lagrangian subgrid bubble model bubbles_lagrange = .false. lag_params%solver_approach = dflt_int diff --git a/src/simulation/m_mpi_proxy.fpp b/src/simulation/m_mpi_proxy.fpp index a2b6c84326..dd92c54b25 100644 --- a/src/simulation/m_mpi_proxy.fpp +++ b/src/simulation/m_mpi_proxy.fpp @@ -90,6 +90,8 @@ contains & 'bc_x%grcbc_in', 'bc_x%grcbc_out', 'bc_x%grcbc_vel_out', & & 'bc_y%grcbc_in', 'bc_y%grcbc_out', 'bc_y%grcbc_vel_out', & & 'bc_z%grcbc_in', 'bc_z%grcbc_out', 'bc_z%grcbc_vel_out', & + & 'bc_x%isothermal_in', 'bc_y%isothermal_in', 'bc_z%isothermal_in', & + & 'bc_x%isothermal_out', 'bc_y%isothermal_out', 'bc_z%isothermal_out', & & 'cfl_adap_dt', 'cfl_const_dt', 'cfl_dt', 'surface_tension', & & 'shear_stress', 'bulk_stress', 'bubbles_lagrange', & & 'hyperelasticity', 'down_sample', 'int_comp','fft_wrt', & @@ -130,6 +132,8 @@ contains & 'bc_x%pres_in','bc_x%pres_out','bc_y%pres_in','bc_y%pres_out', 'bc_z%pres_in','bc_z%pres_out', & & 'x_domain%beg', 'x_domain%end', 'y_domain%beg', 'y_domain%end', & & 'z_domain%beg', 'z_domain%end', 'x_a', 'x_b', 'y_a', 'y_b', 'z_a', & + & 'bc_x%Twall_in', 'bc_x%Twall_out', 'bc_y%Twall_in', 'bc_y%Twall_out', & + & 'bc_z%Twall_in', 'bc_z%Twall_out', & & 'z_b', 't_stop', 't_save', 'cfl_target', 'Bx0', 'alf_factor', & & 'tau_star', 'cont_damage_s', 'alpha_bar', 'adap_dt_tol', & & 'ic_eps', 'ic_beta', 'hyper_cleaning_speed', & @@ -139,7 +143,7 @@ contains do i = 1, 3 #:for VAR in [ 'bc_x%vel_in', 'bc_x%vel_out', 'bc_y%vel_in', 'bc_y%vel_out', & - & 'bc_z%vel_in', 'bc_z%vel_out'] + & 'bc_z%vel_in', 'bc_z%vel_out' ] call MPI_BCAST(${VAR}$ (i), 1, mpi_p, 0, MPI_COMM_WORLD, ierr) #:endfor end do diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 00ed29e7f9..cad1c703e1 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -583,7 +583,7 @@ contains call nvtxEndRange call nvtxStartRange("RHS-COMMUNICATION") - call s_populate_variables_buffers(bc_type, q_prim_qp%vf, pb_in, mv_in) + call s_populate_variables_buffers(bc_type, q_prim_qp%vf, pb_in, mv_in, q_T_sf) call nvtxEndRange end if @@ -745,7 +745,7 @@ contains ! RHS for diffusion if (chemistry .and. chem_params%diffusion) then call nvtxStartRange("RHS-CHEM-DIFFUSION") - call s_compute_chemistry_diffusion_flux(id, q_prim_qp%vf, flux_src_n(id)%vf, irx, iry, irz) + call s_compute_chemistry_diffusion_flux(id, q_prim_qp%vf, flux_src_n(id)%vf, irx, iry, irz, q_T_sf) call nvtxEndRange end if diff --git a/src/simulation/m_start_up.fpp b/src/simulation/m_start_up.fpp index 49fea9653a..19b272e9d9 100644 --- a/src/simulation/m_start_up.fpp +++ b/src/simulation/m_start_up.fpp @@ -1061,6 +1061,11 @@ contains $:GPU_UPDATE(device='[bc_y%grcbc_in, bc_y%grcbc_out, bc_y%grcbc_vel_out]') $:GPU_UPDATE(device='[bc_z%grcbc_in, bc_z%grcbc_out, bc_z%grcbc_vel_out]') + $:GPU_UPDATE(device='[bc_x%isothermal_in, bc_x%isothermal_out]') + $:GPU_UPDATE(device='[bc_y%isothermal_in, bc_y%isothermal_out]') + $:GPU_UPDATE(device='[bc_z%isothermal_in, bc_z%isothermal_out]') + $:GPU_UPDATE(device='[bc_x%Twall_in, bc_x%Twall_out, bc_y%Twall_in, bc_y%Twall_out, bc_z%Twall_in, bc_z%Twall_out]') + $:GPU_UPDATE(device='[relax, relax_model]') if (relax) then $:GPU_UPDATE(device='[palpha_eps, ptgalpha_eps]') diff --git a/tests/4587725A/golden-metadata.txt b/tests/4587725A/golden-metadata.txt new file mode 100644 index 0000000000..86440be536 --- /dev/null +++ b/tests/4587725A/golden-metadata.txt @@ -0,0 +1,120 @@ +This file was created on 2026-04-06 18:53:05.638052. + +mfc.sh: + + Invocation: test --generate -o 4587725A --no-debug + Lock: mpi=Yes & gpu=No & debug=No & reldebug=No & gcov=No & unified=No & single=No & mixed=No & fastmath=No + Git: efd86f390b9fb9d0db7356707ef183c3db2d25cf on Isothermal_Slip_NoSlip (dirty) + +pre_process: + + CMake Configuration: + + CMake v4.1.2 on Dimitrioss-MacBook-Air.local + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v4.1.2 on Dimitrioss-MacBook-Air.local + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v4.1.2 on Dimitrioss-MacBook-Air.local + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.2.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + OpenMP : OFF + + Fypp : /Users/dimitriosadam/Desktop/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/cc + CXX : /usr/bin/c++ + FC : /opt/homebrew/bin/gfortran + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From sysctl -a + machdep.cpu.cores_per_package: 8 + machdep.cpu.core_count: 8 + machdep.cpu.logical_per_package: 8 + machdep.cpu.thread_count: 8 + machdep.cpu.brand_string: Apple M3 + diff --git a/tests/4587725A/golden.txt b/tests/4587725A/golden.txt new file mode 100644 index 0000000000..a0298b6c53 --- /dev/null +++ b/tests/4587725A/golden.txt @@ -0,0 +1,30 @@ +D/cons.1.00.000000.dat 0.32290691460992 0.31253907157848 0.31252584573108 0.31252582889937 0.31252582887795 0.31252582887792 0.31252582887792 0.31252582887792 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0.0 0.0 0.0 0.0 0.0 0.0 \ No newline at end of file diff --git a/toolchain/mfc/case_validator.py b/toolchain/mfc/case_validator.py index 79e136eb6e..c8d11389b5 100644 --- a/toolchain/mfc/case_validator.py +++ b/toolchain/mfc/case_validator.py @@ -1288,6 +1288,32 @@ def check_chemistry(self): is provided. No static validation is performed here - chemistry will fail at runtime if misconfigured. """ + # Fetch global chemistry and diffusion flags + chemistry = self.get("chemistry", "F") == "T" + diffusion = self.get("chem_params%diffusion", "F") == "T" + + # Define what constitutes a wall (-15 for slip, -16 for no-slip) + wall_bcs = [-15, -16] + + for dir in ["x", "y", "z"]: + isothermal_in = self.get(f"bc_{dir}%isothermal_in", "F") == "T" + isothermal_out = self.get(f"bc_{dir}%isothermal_out", "F") == "T" + bc_beg = self.get(f"bc_{dir}%beg") + bc_end = self.get(f"bc_{dir}%end") + + if isothermal_in: + # Prohibit isothermal boundaries if chemistry or diffusion are disabled + self.prohibit(not chemistry or not diffusion, f"Isothermal In (bc_{dir}%isothermal_in) requires both chemistry='T' and chem_params%diffusion='T' to calculate heat conduction.") + + # Prohibit if neither beg nor end is set to a valid wall condition + self.prohibit(bc_beg not in wall_bcs, f"Isothermal In (bc_{dir}%isothermal_in) requires a wall. Set bc_{dir}%beg to -15 (slip) or -16 (no-slip).") + + if isothermal_out: + # Prohibit isothermal boundaries if chemistry or diffusion are disabled + self.prohibit(not chemistry or not diffusion, f"Isothermal Out (bc_{dir}%isothermal_out) requires both chemistry='T' and chem_params%diffusion='T' to calculate heat conduction.") + + # Prohibit if neither beg nor end is set to a valid wall condition + self.prohibit(bc_end not in wall_bcs, f"Isothermal Out (bc_{dir}%isothermal_out) requires a wall. Set bc_{dir}%end to -15 (slip) or -16 (no-slip).") def check_misc_pre_process(self): """Checks miscellaneous pre-process constraints""" diff --git a/toolchain/mfc/params/definitions.py b/toolchain/mfc/params/definitions.py index 2f3631c228..5bdafe7aeb 100644 --- a/toolchain/mfc/params/definitions.py +++ b/toolchain/mfc/params/definitions.py @@ -116,6 +116,8 @@ def _fc(name: str) -> int: "grcbc_in": "Enable GRCBC inlet", "grcbc_out": "Enable GRCBC outlet", "grcbc_vel_out": "Enable GRCBC velocity outlet", + "isothermal_in": "Enable isothermal wall at the domain entrance (minimum coordinate)", + "isothermal_out": "Enable isothermal wall at the domain exit (maximum coordinate)", # Acoustic "loc": "Location", "mag": "Magnitude", @@ -397,6 +399,8 @@ def _auto_describe(name: str) -> str: "ve1": "Boundary velocity component 1 at domain end", "ve2": "Boundary velocity component 2 at domain end", "ve3": "Boundary velocity component 3 at domain end", + "Twall_in": "Temperature of the entrance-side isothermal wall.", + "Twall_out": "Temperature of the exit-side isothermal wall.", }, "patch_bc": { "geometry": "Patch shape: 1=line, 2=circle, 3=rectangle", @@ -1235,6 +1239,11 @@ def _load(): _r(f"{px}vel_in({j})", REAL, {"bc"}) _r(f"{px}vel_out({j})", REAL, {"bc"}) + for a in ["Twall_in", "Twall_out"]: + _r(f"{px}{a}", REAL, {"bc"}) + for a in ["isothermal_in", "isothermal_out"]: + _r(f"{px}{a}", LOG, {"bc"}) + # patch_bc (10 BC patches) for i in range(1, NB + 1): px = f"patch_bc({i})%" diff --git a/toolchain/mfc/params/descriptions.py b/toolchain/mfc/params/descriptions.py index 7906b6d38d..24404a2c4b 100644 --- a/toolchain/mfc/params/descriptions.py +++ b/toolchain/mfc/params/descriptions.py @@ -367,6 +367,10 @@ (r"bc_([xyz])%grcbc_in", "Enable GRCBC at {0}-inlet"), (r"bc_([xyz])%grcbc_out", "Enable GRCBC at {0}-outlet"), (r"bc_([xyz])%grcbc_vel_out", "Enable GRCBC velocity at {0}-outlet"), + (r"bc_([xyz])%isothermal_in", "Enable isothermal wall at {0}-inlet"), + (r"bc_([xyz])%isothermal_out", "Enable isothermal at {0}-outlet"), + (r"bc_([xyz])%Twall_in", "Wall temperature at {0}-inlet"), + (r"bc_([xyz])%Twall_out", "Wall temperature at {0}-outlet"), # patch_bc patterns (r"patch_bc\((\d+)\)%geometry", "Geometry type for BC patch {0}"), (r"patch_bc\((\d+)\)%type", "BC type for patch {0}"), diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 6d47413e37..033c433199 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -1541,7 +1541,8 @@ def foreach_example(): "3D_IGR_33jet", "1D_multispecies_diffusion", "2D_ibm_stl_MFCCharacter", - "1D_qbmm", # formatted I/O field overflow on gfortran 12 + "1D_qbmm", + "2D_Thermal_Flatplate", # formatted I/O field overflow on gfortran 12 ] if path in casesToSkip: continue @@ -1586,6 +1587,112 @@ def chemistry_cases(): ) ) + stack.push( + "1D -> Chemistry -> Dual Isothermal Wall Gradient", + { + "m": 49, + "n": 0, # 1D case + "p": 0, + "dt": 8.0e-08, + "num_patches": 1, + "num_fluids": 1, + "x_domain%beg": 0.0, + "x_domain%end": 0.05, + "bc_x%beg": -16, # Left Isothermal Wall + "bc_x%end": -16, # Right Isothermal Wall + "bc_x%isothermal_in": "T", + "bc_x%Twall_in": 600.0, + "bc_x%isothermal_out": "T", + "bc_x%Twall_out": 900.0, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "mp_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "time_stepper": 3, + "chemistry": "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "F", + "chem_wrt_T": "T", + "cantera_file": "h2o2.yaml", + "viscous": "T", + "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%Re(1)": 100000, + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%hcid": 191, + "patch_icpp(1)%x_centroid": 0.025, + "patch_icpp(1)%length_x": 0.05, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha(1)": 1.0, + "patch_icpp(1)%Y(1)": 1.0, + "t_step_start": 0, + "t_step_stop": 1000, + "t_step_save": 1000, + }, + ) + + cases.append(define_case_d(stack, "", {}, override_tol=10 ** (-10))) + + stack.pop() + + stack.push( + "2D -> Chemistry -> Isothermal Wall", + { + "m": 49, + "n": 49, + "dt": 4.0e-08, + "num_patches": 1, + "num_fluids": 1, + "x_domain%beg": 0.0, + "x_domain%end": 0.05, + "y_domain%beg": 0.0, + "y_domain%end": 0.05, + "bc_x%beg": -3, + "bc_x%end": -3, + "bc_y%beg": -16, + "bc_y%end": -3, + "bc_y%isothermal_in": "T", + "bc_y%Twall_in": 600.0, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "mp_weno": "T", + "riemann_solver": 2, + "wave_speeds": 1, + "avg_state": 2, + "time_stepper": 3, + "chemistry": "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "F", + "chem_wrt_T": "T", + "cantera_file": "h2o2.yaml", + "viscous": "T", + "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0.0, + "fluid_pp(1)%Re(1)": 100000, + "patch_icpp(1)%geometry": 3, + "patch_icpp(1)%hcid": 291, + "patch_icpp(1)%x_centroid": 0.025, + "patch_icpp(1)%y_centroid": 0.025, + "patch_icpp(1)%length_x": 0.05, + "patch_icpp(1)%length_y": 0.05, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": 101325.0, + "patch_icpp(1)%alpha(1)": 1.0, + "patch_icpp(1)%Y(1)": 1.0, + "t_step_start": 0, + "t_step_stop": 50, + "t_step_save": 50, + }, + ) + cases.append(define_case_d(stack, "", {}, override_tol=10 ** (-10))) + stack.pop() + stack.push( "1D -> Chemistry -> MultiComponent Diffusion", { @@ -1625,7 +1732,7 @@ def chemistry_cases(): "t_step_save": 50, }, ) - cases.append(define_case_d(stack, "", {}, override_tol=10 ** (-9))) + cases.append(define_case_d(stack, "", {}, override_tol=10 ** (-10))) stack.pop()