From 26f8438c78e44661fe49153f68c07592c11d53d5 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sun, 8 Jun 2025 15:06:41 -0400 Subject: [PATCH 01/29] Diffusion Fluxes --- src/common/m_chemistry.fpp | 150 ++++++++++++++++++++++++++++++++++++- 1 file changed, 149 insertions(+), 1 deletion(-) diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index d61c42b1af..feecc643f2 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -9,13 +9,19 @@ module m_chemistry use m_thermochem, only: & + num_species, molecular_weights, get_temperature, get_net_production_rates, & - gas_constant, get_mixture_molecular_weight + get_mole_fractions, get_species_binary_mass_diffusivities, & + get_species_mass_diffusivities_mixavg, gas_constant, get_mixture_molecular_weight, & + get_mixture_energy_mass,get_mixture_thermal_conductivity_mixavg,get_species_enthalpies_rt use m_global_parameters implicit none + type(int_bounds_info):: isc1, isc2, isc3 + !$acc declare create(isc1, isc2, isc3) + contains subroutine s_compute_q_T_sf(q_T_sf, q_cons_vf, bounds) @@ -130,4 +136,146 @@ contains end subroutine s_compute_chemistry_reaction_flux + subroutine s_compute_chemistry_diffusion_flux(idir, q_prim_qp, flux_src_vf, irx, iry, irz) + + type (scalar_field), dimension(sys_size), intent(in) :: q_prim_qp + type (scalar_field), dimension(sys_size), intent(inout) :: flux_src_vf + type(int_bounds_info), intent(in) :: irx, iry, irz + + integer, intent(in) :: idir + + real(wp), dimension(num_species) :: Xs_L, Xs_R, Xs_cell, Ys_L, Ys_R, Ys_cell + real(wp), dimension(num_species) :: mass_diffusivities_mixavg1, mass_diffusivities_mixavg2 + real(wp), dimension(num_species) :: mass_diffusivities_mixavg_Cell, dXk_dxi, h_l, h_r, h_k + real(wp), dimension(num_species) :: Mass_Diffu_Flux + real(wp) :: Mass_Diffu_Energy + real(wp) :: MW_L, MW_R, MW_cell, Rgas_L, Rgas_R, T_L, T_R, P_L, P_R, rho_L, rho_R, rho_cell, rho_Vic + real(wp) :: lamda_L, lamda_R, lamda_Cell, dT_dxi, grid_spacing + + integer :: x, y, z, i, n, eqn + integer, dimension(3) :: offsets + real(wp), dimension(3), pointer :: grid_coords(:) + + isc1=irx;isc2=iry;isc3=irz + + !$acc update device(isc1, isc2, isc3) + + if (chemistry) then + ! Set offsets based on direction using array indexing + offsets = 0 + offsets(idir) = 1 + + !$acc parallel loop collapse(3) gang vector default(present) & + !$acc private(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,grid_spacing) + do z = isc3%beg, isc3%end + do y = isc2%beg, isc2%end + do x = isc1%beg, isc1%end + ! Calculate grid spacing using direction-based indexing + select case (idir) + case (1) + grid_spacing = x_cc(x + 1) - x_cc(x) + case (2) + grid_spacing = y_cc(y + 1) - y_cc(y) + case (3) + grid_spacing = z_cc(z + 1) - z_cc(z) + end select + + ! Extract species mass fractions + !$acc loop seq + do i = chemxb, chemxe + Ys_L(i - chemxb + 1) = q_prim_qp(i)%sf(x, y, z) + Ys_R(i - chemxb + 1) = q_prim_qp(i)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + Ys_cell(i - chemxb + 1) = 0.5_wp*(Ys_L(i - chemxb + 1) + Ys_R(i - chemxb + 1)) + end do + + ! Calculate molecular weights and mole fractions + call get_mixture_molecular_weight(Ys_L, MW_L) + call get_mixture_molecular_weight(Ys_R, MW_R) + MW_cell = 0.5_wp*(MW_L + MW_R) + + call get_mole_fractions(MW_L, Ys_L, Xs_L) + call get_mole_fractions(MW_R, Ys_R, Xs_R) + + ! Calculate gas constants and thermodynamic properties + Rgas_L = gas_constant / MW_L + Rgas_R = gas_constant / MW_R + + P_L = q_prim_qp(E_idx)%sf(x, y, z) + P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + + rho_L = q_prim_qp(1)%sf(x, y, z) + rho_R = q_prim_qp(1)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) + + T_L = P_L/rho_L/Rgas_L + T_R = P_R/rho_R/Rgas_R + + rho_cell = 0.5_wp*(rho_L + rho_R) + dT_dxi = (T_R - T_L)/grid_spacing + + ! Get transport properties + call get_species_mass_diffusivities_mixavg(P_L, T_L, Ys_L, mass_diffusivities_mixavg1) + call get_species_mass_diffusivities_mixavg(P_R, T_R, Ys_R, mass_diffusivities_mixavg2) + + call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lamda_L) + call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lamda_R) + + call get_species_enthalpies_rt(T_L, h_l) + call get_species_enthalpies_rt(T_R, h_r) + + ! Calculate species properties and gradients + !$acc loop seq + do i = chemxb, chemxe + h_l(i - chemxb + 1) = h_l(i - chemxb + 1)*gas_constant*T_L/molecular_weights(i - chemxb + 1) + h_r(i - chemxb + 1) = h_r(i - chemxb + 1)*gas_constant*T_R/molecular_weights(i - chemxb + 1) + Xs_cell(i - chemxb + 1) = 0.5_wp*(Xs_L(i - chemxb + 1) + Xs_R(i - chemxb + 1)) + h_k(i - chemxb + 1) = 0.5_wp*(h_l(i - chemxb + 1) + h_r(i - chemxb + 1)) + dXk_dxi(i - chemxb + 1) = (Xs_R(i - chemxb + 1) - Xs_L(i - chemxb + 1))/grid_spacing + end do + + ! Calculate mixture-averaged diffusivities + !$acc loop seq + do i = chemxb, chemxe + mass_diffusivities_mixavg_Cell(i - chemxb + 1) = & + (mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1)) / & + 2.0_wp * (1.0_wp - Xs_cell(i - chemxb + 1))/(1.0_wp - Ys_cell(i - chemxb + 1)) + end do + + lamda_Cell = 0.5_wp*(lamda_R + lamda_L) + + ! Calculate mass diffusion fluxes + rho_Vic = 0.0_wp + Mass_Diffu_Energy = 0.0_wp + + !$acc loop seq + do eqn = chemxb, chemxe + Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell * mass_diffusivities_mixavg_Cell(eqn - chemxb + 1) * & + molecular_weights(eqn - chemxb + 1) / MW_cell * dXk_dxi(eqn - chemxb + 1) + rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1) + Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1) * Mass_Diffu_Flux(eqn - chemxb + 1) + end do + + ! Apply corrections for mass conservation + !$acc loop seq + do eqn = chemxb, chemxe + Mass_Diffu_Energy = Mass_Diffu_Energy - h_k(eqn - chemxb + 1)*Ys_cell(eqn - chemxb + 1)*rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1) = Mass_Diffu_Flux(eqn - chemxb + 1) - rho_Vic*Ys_cell(eqn - chemxb + 1) + end do + + ! Add thermal conduction contribution + Mass_Diffu_Energy = lamda_Cell*dT_dxi + Mass_Diffu_Energy + + ! Update flux arrays + flux_src_vf(E_idx)%sf(x, y, z) = flux_src_vf(E_idx)%sf(x, y, z) - Mass_Diffu_Energy + + !$acc loop seq + do eqn = chemxb, chemxe + flux_src_vf(eqn)%sf(x, y, z) = flux_src_vf(eqn)%sf(x, y, z) - Mass_diffu_Flux(eqn - chemxb + 1) + end do + end do + end do + end do + end if + + end subroutine s_compute_chemistry_diffusion_flux + end module m_chemistry From 73211952b538731ba9a056e8234473a13e43682f Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 9 Jun 2025 17:49:36 -0400 Subject: [PATCH 02/29] Debugging --- examples/1D_MultiCompo_Diffu/case.py | 116 +++++++++++++++++++++++ examples/1D_MultiCompo_Diffu/grigri.yaml | 106 +++++++++++++++++++++ src/common/m_chemistry.fpp | 2 +- src/simulation/m_data_output.fpp | 9 ++ src/simulation/m_rhs.fpp | 109 ++++++++++++++++++--- src/simulation/m_riemann_solvers.fpp | 66 ++++++++++++- 6 files changed, 391 insertions(+), 17 deletions(-) create mode 100644 examples/1D_MultiCompo_Diffu/case.py create mode 100644 examples/1D_MultiCompo_Diffu/grigri.yaml diff --git a/examples/1D_MultiCompo_Diffu/case.py b/examples/1D_MultiCompo_Diffu/case.py new file mode 100644 index 0000000000..ed4dd71101 --- /dev/null +++ b/examples/1D_MultiCompo_Diffu/case.py @@ -0,0 +1,116 @@ +#!/usr/bin/env python3 + +# References: +# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.3. Multi-component inert shock tube + +import json +import argparse +import math + +import cantera as ct + +parser = argparse.ArgumentParser( + prog="1D_MultiCompo_Diffu", + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + +parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", + help="MFC's toolchain's internal state.") +parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", + help="Disable chemistry.") + +args = parser.parse_args() + +ctfile = 'grigri.yaml' +sol_L = ct.Solution(ctfile) +sol_L.TPX = 300, 8000, 'O2:2,N2:2,H2O:5' + +L = 0.05 +Nx = 100 +dx = L / Nx +dt = 0.3e-6 +Tend = 0.05 + +NT = int(Tend / dt) +SAVE_COUNT = 5000 +NS = 5000 +case = { + # Logistics ================================================================ + 'run_time_info' : 'T', + # ========================================================================== + + # Computational Domain Parameters ========================================== + 'x_domain%beg' : 0, + 'x_domain%end' : +L, + 'm' : Nx, + 'n' : 0, + 'p' : 0, + 'dt' : float(dt), + 't_step_start' : 0, + 't_step_stop' : NT, + 't_step_save' : NS, + 't_step_print' : NS, + 'parallel_io' : 'F', + # ========================================================================== + + # Simulation Algorithm Parameters ========================================== + 'model_eqns' : 2, + 'num_fluids' : 1, + 'num_patches' : 1, + 'mpp_lim' : 'F', + 'mixture_err' : 'F', + 'time_stepper' : 3, + 'weno_order' : 5, + 'weno_eps' : 1E-16, + 'weno_avg' : 'F', + 'mapped_weno' : 'T', + 'mp_weno' : 'T', + 'riemann_solver' : 2, + 'wave_speeds' : 2, + 'avg_state' : 1, + 'bc_x%beg' :-1, + 'bc_x%end' :-1, + 'viscous' : 'F', + # ========================================================================== + + # Chemistry ================================================================ + 'chemistry' : 'T' if not args.chemistry else 'T', + 'chem_params%diffusion' : 'T', + 'chem_params%reactions' : 'F', + # ========================================================================== + + # Formatted Database Files Structure Parameters ============================ + 'format' : 1, + 'precision' : 2, + 'prim_vars_wrt' : 'T', + "chem_wrt_T" : "T", + # ========================================================================== + + # ========================================================================== + 'patch_icpp(1)%geometry' : 1, + 'patch_icpp(1)%x_centroid' : L/2, + 'patch_icpp(1)%length_x' : L, + 'patch_icpp(1)%vel(1)' : '0', + 'patch_icpp(1)%pres' : 1.01325e5, + 'patch_icpp(1)%alpha(1)' : 1, + 'patch_icpp(1)%Y(1)' : '(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142', + 'patch_icpp(1)%Y(2)' : '(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1', + 'patch_icpp(1)%Y(3)' : '(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0', + 'patch_icpp(1)%Y(4)' : '(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758', + 'patch_icpp(1)%alpha_rho(1)' : '1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))', + # ========================================================================== + + # Fluids Physical Parameters =============================================== + 'fluid_pp(1)%gamma' : 1.0E+00/(1.9326E+00-1.0E+00), + 'fluid_pp(1)%pi_inf' : 0, + # ========================================================================== + + # Chemistry ================================================================ + 'cantera_file' : ctfile, + # ========================================================================== +} + +if args.chemistry: + for i in range(4): + case[f'chem_wrt_Y({i + 1})'] = 'T' +if __name__ == '__main__': + print(json.dumps(case)) diff --git a/examples/1D_MultiCompo_Diffu/grigri.yaml b/examples/1D_MultiCompo_Diffu/grigri.yaml new file mode 100644 index 0000000000..510b744a28 --- /dev/null +++ b/examples/1D_MultiCompo_Diffu/grigri.yaml @@ -0,0 +1,106 @@ +description: |- + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer + Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html +generator: ck2yaml +input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] +cantera-version: 2.5.0 +date: Wed, 11 Dec 2019 16:59:02 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gri30 + thermo: ideal-gas + elements: [O, H, C, N] + species: [O2, H2O, CH4, N2] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + +reactions: +- equation: CH4 <=> CH4 # Reaction 1 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: N2 <=> N2 # Reaction 2 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: H2O <=> H2O # Reaction 3 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: O2 <=> O2 # Reaction 4 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index feecc643f2..96275bd1e6 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -162,7 +162,7 @@ contains if (chemistry) then ! Set offsets based on direction using array indexing - offsets = 0 + offsets(:) = 0 offsets(idir) = 1 !$acc parallel loop collapse(3) gang vector default(present) & diff --git a/src/simulation/m_data_output.fpp b/src/simulation/m_data_output.fpp index 5b174e6652..824b15282c 100644 --- a/src/simulation/m_data_output.fpp +++ b/src/simulation/m_data_output.fpp @@ -551,6 +551,15 @@ contains end do close (2) end do + if (chemistry) then + write (file_path, '(A,I0,A,I2.2,A,I6.6,A)') trim(t_step_dir)//'/T.', i, '.', proc_rank, '.', t_step, '.dat' + open (2, FILE=trim(file_path)) + do j = 0, m + ! todo: revisit change here + write (2, FMT) x_cb(j), q_T_sf%sf(j, 0, 0) + end do + close (2) + end if end if do i = 1, sys_size diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 44aa3e604f..572946ff02 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -531,6 +531,12 @@ contains & idwbuff(2)%beg:idwbuff(2)%end, & & idwbuff(3)%beg:idwbuff(3)%end)) end do + if (chem_params%diffusion .and. .not. viscous) then + @:ALLOCATE(flux_src_n(i)%vf(E_idx)%sf( & + & idwbuff(1)%beg:idwbuff(1)%end, & + & idwbuff(2)%beg:idwbuff(2)%end, & + & idwbuff(3)%beg:idwbuff(3)%end)) + end if end if else @@ -796,9 +802,15 @@ contains q_prim_qp%vf, & rhs_vf) call nvtxEndRange + ! RHS for diffusion + if (chemistry .and. chem_params%diffusion) then + call nvtxStartRange("RHS-CHEM-DIFFUSION") + call s_compute_chemistry_diffusion_flux(id, q_prim_qp%vf, flux_src_n(id)%vf, irx, iry, irz) + call nvtxEndRange + end if ! RHS additions for viscosity - if (viscous .or. surface_tension) then + if (viscous .or. surface_tension .or. chem_params%diffusion) then call nvtxStartRange("RHS-ADD-PHYSICS") call s_compute_additional_physics_rhs(id, & q_prim_qp%vf, & @@ -1415,20 +1427,47 @@ contains end do end if - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) + if (surface_tension .or. viscous) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) + end do + + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(E_idx)%sf(j - 1, k, l) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if + elseif (idir == 2) then ! y-direction @@ -1510,6 +1549,29 @@ contains end do end do end do + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(i)%sf(j, k - 1, l) & + - flux_src_n(i)%sf(j, k, l)) + end do + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(E_idx)%sf(j, k - 1, l) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if end if ! Applying the geometrical viscous Riemann source fluxes calculated as average @@ -1596,6 +1658,29 @@ contains end do end do end do + + if (chem_params%diffusion) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = chemxb, chemxe + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(i)%sf(j , k, l - 1) & + - flux_src_n(i)%sf(j, k, l)) + end do + if (.not. viscous) then + rhs_vf(E_idx)%sf(j, k, l) = & + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(E_idx)%sf(j, k, l - 1) & + - flux_src_n(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if if (grid_geometry == 3) then !$acc parallel loop collapse(3) gang vector default(present) diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 36d831a439..4cdda66d5e 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -45,7 +45,8 @@ module m_riemann_solvers gas_constant, get_mixture_molecular_weight, & get_mixture_specific_heat_cv_mass, get_mixture_energy_mass, & get_species_specific_heats_r, get_species_enthalpies_rt, & - get_mixture_specific_heat_cp_mass + get_mixture_specific_heat_cp_mass, get_mixture_viscosity_mixavg + implicit none @@ -107,7 +108,7 @@ module m_riemann_solvers !$acc declare create(is1, is2, is3, isx, isy, isz) real(wp), allocatable, dimension(:) :: Gs - !$acc declare create(Gs) + !$acc declare create(gs) real(wp), allocatable, dimension(:, :) :: Res !$acc declare create(Res) @@ -674,6 +675,12 @@ contains end if if (viscous) then + if (chem_params%diffusion) then + call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) + call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) + Re_L(1) = 1.0_wp/Re_L(1) + Re_R(1) = 1.0_wp/Re_R(1) + end if !$acc loop seq do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -2683,6 +2690,12 @@ contains vel_avg_rms, c_sum_Yi_Phi, c_avg) if (viscous) then + if (chem_params%diffusion) then + call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) + call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) + Re_L(1) = 1.0_wp/Re_L(1) + Re_R(1) = 1.0_wp/Re_R(1) + end if !$acc loop seq do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -3845,6 +3858,21 @@ contains end do end if + if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do k = is2%beg, is2%end + do j = is1%beg, is1%end + if (i .eq. E_idx .or. i .ge. chemxb) then + flux_src_vf(i)%sf(j, k, l) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then !$acc parallel loop collapse(4) gang vector default(present) @@ -3868,7 +3896,22 @@ contains do l = is3%beg, is3%end do j = is1%beg, is1%end do k = is2%beg, is2%end - flux_src_vf(i)%sf(k, j, l) = 0._wp + flux_src_vf(i)%sf(j, k, l) = 0._wp + end do + end do + end do + end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do k = is2%beg, is2%end + do j = is1%beg, is1%end + if (i .eq. E_idx .or. i .ge. chemxb) then + flux_src_vf(i)%sf(j, k, l) = 0._wp + end if end do end do end do @@ -3897,7 +3940,22 @@ contains do j = is1%beg, is1%end do k = is2%beg, is2%end do l = is3%beg, is3%end - flux_src_vf(i)%sf(l, k, j) = 0._wp + flux_src_vf(i)%sf(j, k, l) = 0._wp + end do + end do + end do + end do + end if + + if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do k = is2%beg, is2%end + do j = is1%beg, is1%end + if (i .eq. E_idx .or. i .ge. chemxb) then + flux_src_vf(i)%sf(j, k, l) = 0._wp + end if end do end do end do From bd7325271c16ec2d2c80bdd1d9889ede19816cf7 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 9 Jun 2025 17:52:01 -0400 Subject: [PATCH 03/29] .... --- src/simulation/m_rhs.fpp | 24 +++++++++++------------- 1 file changed, 11 insertions(+), 13 deletions(-) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 572946ff02..1a891d644e 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -1427,22 +1427,20 @@ contains end do end if - if (surface_tension .or. viscous) then - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) - end do + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) end do end do end do - end if + end do if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) From 54a0cc48724345c86392224a1195b224ec0f3581 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Tue, 10 Jun 2025 17:21:57 -0400 Subject: [PATCH 04/29] dfedfe --- examples/1D_Dilution/case.py | 109 +++++++++++++++++++++ examples/2D_Premixed_Insta/case.py | 112 ++++++++++++++++++++++ src/pre_process/include/1dHardcodedIC.fpp | 85 +++++++++++++++- src/pre_process/include/2dHardcodedIC.fpp | 92 ++++++++++++++++++ src/simulation/m_rhs.fpp | 26 ++--- 5 files changed, 410 insertions(+), 14 deletions(-) create mode 100644 examples/1D_Dilution/case.py create mode 100644 examples/2D_Premixed_Insta/case.py diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py new file mode 100644 index 0000000000..1ecd400913 --- /dev/null +++ b/examples/1D_Dilution/case.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python3 + +# References: +# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.3. Multi-component inert shock tube + +import json +import argparse +import math + +import cantera as ct + +parser = argparse.ArgumentParser( + prog="nD_inert_shocktube", + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + +parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", + help="MFC's toolchain's internal state.") +parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", + help="Disable chemistry.") + +args = parser.parse_args() + +ctfile = 'h2o2.yaml' +sol_L = ct.Solution(ctfile) +sol_L.TPX = 300, 8000, 'O2:2,N2:2,H2O:5' + +L = 0.015 +Nx = 1280 +dx = L / Nx +dt = 1.0e-8 +Tend = 0.60e-4 + +NT = int(Tend / dt) +SAVE_COUNT = 800 +NS = 800 +case = { + # Logistics ================================================================ + 'run_time_info' : 'T', + # ========================================================================== + + # Computational Domain Parameters ========================================== + 'x_domain%beg' : 0, + 'x_domain%end' : +L, + 'm' : Nx, + 'n' : 0, + 'p' : 0, + 'dt' : float(dt), + 't_step_start' : 0, + 't_step_stop' : 2000, + 't_step_save' : NS, + 't_step_print' : NS, + 'parallel_io' : 'F', + # ========================================================================== + + # Simulation Algorithm Parameters ========================================== + 'model_eqns' : 2, + 'num_fluids' : 1, + 'num_patches' : 1, + 'mpp_lim' : 'F', + 'mixture_err' : 'F', + 'time_stepper' : 3, + 'weno_order' : 5, + 'weno_eps' : 1E-16, + 'weno_avg' : 'F', + 'mapped_weno' : 'T', + 'mp_weno' : 'T', + 'riemann_solver' : 2, + 'wave_speeds' : 2, + 'avg_state' : 1, + 'bc_x%beg' :-7, + 'bc_x%end' :-8, + 'viscous' : 'F', + # ========================================================================== + + # Chemistry ================================================================ + 'chemistry' : 'T' if not args.chemistry else 'T', + 'chem_params%diffusion' : 'F', + 'chem_params%reactions' : 'T', + # ========================================================================== + + # Formatted Database Files Structure Parameters ============================ + 'format' : 1, + 'precision' : 2, + 'prim_vars_wrt' : 'T', + # ========================================================================== + + # ========================================================================== + 'patch_icpp(1)%geometry' : 15, + 'patch_icpp(1)%hcid' : 102, + 'patch_icpp(1)%x_centroid' : L/2, + 'patch_icpp(1)%length_x' : L, + 'patch_icpp(1)%vel(1)' : '0', + 'patch_icpp(1)%pres' : 1.01325e5, + 'patch_icpp(1)%alpha(1)' : 1, + 'patch_icpp(1)%alpha_rho(1)' : '1', + # Fluids Physical Parameters =============================================== + 'fluid_pp(1)%gamma' : 1.0E+00/(1.5E+00-1.0E+00), + 'fluid_pp(1)%pi_inf' : 0, + # 'fluid_pp(1)%Re(1)' : 20000000, + # ========================================================================== + + # Chemistry ================================================================ + 'cantera_file' : ctfile, + # ========================================================================== +} + + +if __name__ == '__main__': + print(json.dumps(case)) diff --git a/examples/2D_Premixed_Insta/case.py b/examples/2D_Premixed_Insta/case.py new file mode 100644 index 0000000000..6adb98856c --- /dev/null +++ b/examples/2D_Premixed_Insta/case.py @@ -0,0 +1,112 @@ +import json +import argparse +import math + +import cantera as ct + +parser = argparse.ArgumentParser( + prog="nD_inert_shocktube", + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + +parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", + help="MFC's toolchain's internal state.") +parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", + help="Disable chemstry.") + +args = parser.parse_args() + +ctfile = 'h2o2.yaml' +sol_L = ct.Solution(ctfile) +sol_L.TPX = 300, 101325, 'H:1' + +L = 0.015147 +Nx = 400 +Ny = 200 +dx = L / Nx +dy = dx +dt = 0.5e-8 +Tend = 0.5e-4 + +NT = int(Tend / dt) +SAVE_COUNT = 2000 +NS = 100 + + +# Configuration case dictionary +data = { + # Logistics + "run_time_info": "T", + # Computational Domain + "x_domain%beg": 0, + "x_domain%end": +L, + "y_domain%beg": 0, + "y_domain%end": +L/2, + "m": Nx, + "n": Ny, + "p": 0, + "cyl_coord": "F", + "dt": dt, + "t_step_start": 0, + "t_step_stop": 1, + "t_step_save": 1, + "t_step_print": 1, + # Simulation Algorithm + "model_eqns": 2, + "alt_soundspeed": "F", + "mixture_err": "F", + "mpp_lim": "F", + "time_stepper": 3, + "avg_state": 1, + "weno_order": 5, + "weno_eps": 1e-16, + "mapped_weno": "T", + "null_weights": "F", + "mp_weno": "T", + "weno_Re_flux": "F", + "riemann_solver": 2, + "wave_speeds": 1, + "bc_x%beg": -7, + "bc_x%end": -8, + "bc_y%beg": -1, + "bc_y%end": -1, + 'bc_x%grcbc_out' : 'T', + 'bc_x%pres_out' : 506625, + "num_patches": 1, + "num_fluids": 1, + "viscous": "F", + 'chemistry' : 'T' if not args.chemistry else 'T', + 'chem_params%diffusion' : 'T', + 'chem_params%reactions' : 'T', + # Database Structure Parameters + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "parallel_io": "F", + "chem_wrt_T" : "T", + "fd_order" : 2, + # Fluid Parameters (Heavy Gas) + "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0.0e00, + # "fluid_pp(1)%Re(1)": 100000000, + # Fluid Parameters (Light Gas) + + # Body Forces + + # Water Patch + "patch_icpp(1)%geometry": 7, + "patch_icpp(1)%hcid": 211, + "patch_icpp(1)%x_centroid": L /2, + "patch_icpp(1)%y_centroid": L / 4, + "patch_icpp(1)%length_x": L, + "patch_icpp(1)%length_y": L/2, + "patch_icpp(1)%vel(1)": 0.0, + "patch_icpp(1)%vel(2)": 0.0, + "patch_icpp(1)%pres": 1e5, + "patch_icpp(1)%alpha_rho(1)": 1, + # "patch_icpp(1)%alpha_rho(2)": eps * 1, + "patch_icpp(1)%alpha(1)": 1 , + # "patch_icpp(1)%alpha(2)": eps, + 'cantera_file' : ctfile, +} + +print(json.dumps(data)) diff --git a/src/pre_process/include/1dHardcodedIC.fpp b/src/pre_process/include/1dHardcodedIC.fpp index 01e9a4d565..4ba5720382 100644 --- a/src/pre_process/include/1dHardcodedIC.fpp +++ b/src/pre_process/include/1dHardcodedIC.fpp @@ -1,11 +1,94 @@ #:def Hardcoded1DVariables() - ! Place any declaration of intermediate variables here + + integer, parameter :: nFiles = 14 ! Can be changed to any number + integer, parameter :: nRows = 1281! + integer :: f, iter, ios, unit, idx + real(8) :: x_len, x_step + character(len=100), dimension(nFiles) :: fileNames + ! Arrays to store all data from files - read once, use many times + real(kind(0d0)), dimension(nRows, nFiles) :: stored_values + real(kind(0d0)), dimension(nRows) :: x_coords + logical :: files_loaded = .false. + real(kind(0d0)) :: domain_start, domain_end + character(len=*), parameter :: init_dir = "/home/pain/ChemMFC/examples/Initial/" + character(len=20) :: file_num_str ! For storing the file number as a string + character(len=20) :: zeros_part ! For the trailing zeros part + character(len=6), parameter :: zeros_default = "000000" ! Default zeros (can be changed) + + ! Generate file names dynamically in a loop + do f = 1, nFiles + ! Convert file number to string with proper formatting + if (f < 10) then + write(file_num_str, '(I1)') f ! Single digit + else + write(file_num_str, '(I2)') f ! Double digit + ! For more than 99 files, you might need to adjust this format + end if + + + if (f == 15) then + fileNames(f) = trim(init_dir) // "T.15.00." // zeros_default // ".dat" + else + fileNames(f) = trim(init_dir) // "prim." // trim(file_num_str) // ".00." // zeros_default // ".dat" + end if + + ! Create the filename with the pattern "prim.X.00.000000.dat" + end do! Place any declaration of intermediate variables here #:enddef #:def Hardcoded1D() select case (patch_icpp(patch_id)%hcid) + case(102) + + + !call execute_command_line("pwd", wait=.true.) + + if (.not. files_loaded) then + ! Print status message + print *, "Loading all data files..." + + do f = 1, nFiles + ! Open the file for reading + open(newunit=unit, file=trim(fileNames(f)), status='old', action='read', iostat=ios) + if (ios /= 0) then + print *, "Error opening file: ", trim(fileNames(f)) + cycle ! Skip this file on error + endif + + ! Read all rows at once into memory + do iter = 1, nRows + read(unit, *, iostat=ios) x_coords(iter), stored_values(iter, f) + if (ios /= 0) then + print *, "Error reading file ", trim(fileNames(f)), " at row ", iter + exit ! Exit loop on error + endif + end do + close(unit) + end do + + ! Calculate domain information for mapping + domain_start = x_coords(1) + domain_end = x_coords(nRows) + x_step = (domain_end - domain_start) / (nRows - 1) + + print *, "All data files loaded. Domain range:", domain_start, "to", domain_end + files_loaded = .true. + endif + + ! Simple direct mapping - find the closest index without interpolation + idx = nint((x_cc(i) - domain_start) / x_step) + 1 + + ! Boundary protection + ! if (idx < 1) idx = 1 + ! if (idx > nRows) idx = nRows + + ! Assign values directly from stored data for each file + do f = 1, nFiles + q_prim_vf(f)%sf(i, 0, 0) = stored_values(i+1, f) + end do + case (100) ! Put your variable assignments here case default diff --git a/src/pre_process/include/2dHardcodedIC.fpp b/src/pre_process/include/2dHardcodedIC.fpp index e4bf547999..aac1da8d32 100644 --- a/src/pre_process/include/2dHardcodedIC.fpp +++ b/src/pre_process/include/2dHardcodedIC.fpp @@ -4,8 +4,43 @@ real(wp) :: r, rmax, gam, umax, p0 real(wp) :: rhoH, rhoL, pRef, pInt, h, lam, wl, amp, intH, intL, alph real(wp) :: factor + integer :: Nx1,Nx2,Ny1,Ny2,Ny3,Ny4,Ny5,Ny6,mpi_size,ierr,global_idx + integer :: mpi_rank,lol,idx,stdout,i_min,i_max,local_x_min,local_x_max +integer :: local_start, local_end, local_n + integer, parameter :: nFiles = 14 + integer, parameter :: xRows = 1281 + integer, parameter :: Nrows = xRows + + ! Variables for file reading and domain data + real(wp) :: domain_start, domain_end, x_step + real(wp), dimension(Nrows) :: x_coords + real(wp), dimension(Nrows, nFiles) :: stored_values + character(len=100), dimension(nFiles) :: fileNames + character(len=20) :: file_num_str + character(len=6), parameter :: zeros_default = "000000" + character(len=*), parameter :: init_dir = "/u/dadam/MFC-Adam/examples/1D_reacting_shocktube/" + integer :: f, iter, ios, unit + logical :: files_loaded + files_loaded=.false. eps = 1e-9_wp + do f = 1, nFiles + ! Convert file number to string with proper formatting + if (f < 10) then + write(file_num_str, '(I1)') f ! Single digit + else + write(file_num_str, '(I2)') f ! Double digit + ! For more than 99 files, you might need to adjust this format + end if + + ! Create the filename with the pattern "prim.X.00.000000.dat" + if (f == 15) then + fileNames(f) = trim(init_dir) // "T.15.00." // zeros_default // ".dat" + else + fileNames(f) = trim(init_dir) // "prim." // trim(file_num_str) // ".00." // zeros_default // ".dat" + end if + + end do #:enddef @@ -129,7 +164,64 @@ q_prim_vf(advxb)%sf(i, j, 0) = patch_icpp(1)%alpha(1) q_prim_vf(advxe)%sf(i, j, 0) = patch_icpp(1)%alpha(2) end if + case (211) !2D Boundary Lido for multicomponent transport problems + + if (.not. files_loaded) then + ! Print status message + print *, "Loading all data files..." + + do f = 1, nFiles + ! Open the file for reading + open(newunit=unit, file=trim(fileNames(f)), status='old', action='read', iostat=ios) + if (ios /= 0) then + print *, "Error opening file: ", trim(fileNames(f)) + cycle ! Skip this file on error + endif + + ! Read all rows at once into memory + do iter = 1, nRows + read(unit, *, iostat=ios) x_coords(iter), stored_values(iter, f) + if (ios /= 0) then + print *, "Error reading file ", trim(fileNames(f)), " at row ", iter + exit ! Exit loop on error + endif + end do + close(unit) + end do + + ! Calculate domain information for mapping + domain_start = x_coords(1) + domain_end = x_coords(nRows) + x_step = (domain_end - domain_start) / (nRows - 1) + + print *, "All data files loaded. Domain range:", domain_start, "to", domain_end + files_loaded = .true. + + endif + + ! Simple direct mapping - find the closest index without interpolation + idx = nint((x_cc(i) - domain_start) / x_step) + 1 + + ! Boundary protection + ! if (idx < 1) idx = 1 + ! if (idx > nRows) idx = nRows + + ! Assign values directly from stored data for each file + do f = 1, nFiles-1 + if (f > 2) then + lol = 1 + else + lol = 0 + end if + q_prim_vf(f+lol)%sf(i, j, 0) = stored_values(i+1, f) + end do + ! Set element 3 to zero (as requested) + q_prim_vf(3)%sf(i, j, 0) = 0.0_wp + ! print *, y_cc(0) + if (x_cc(i) .ge. 0.010378) then + q_prim_vf(2)%sf(i,j,0)=q_prim_vf(2)%sf(i,j,0)+(0.1_wp*94.67*10**(-6))*sin(2.0_wp*pi*(y_cc(j)*6.0_wp/(0.015147_wp/2.0_wp))) + end if case (250) ! MHD Orszag-Tang vortex ! gamma = 5/3 ! rho = 25/(36*pi) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 1a891d644e..98b5a0bebc 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -1428,19 +1428,19 @@ contains end if !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) - end do - end do - end do - end do + ! do l = 0, p + ! do k = 0, n + ! do j = 0, m + ! !$acc loop seq + ! do i = momxb, E_idx + ! rhs_vf(i)%sf(j, k, l) = & + ! rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + ! (flux_src_n(i)%sf(j - 1, k, l) & + ! - flux_src_n(i)%sf(j, k, l)) + ! end do + ! end do + ! end do + ! end do if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) From 5cf3a6816a1571ce71e0d2841393fe206fdfa76c Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Wed, 11 Jun 2025 09:38:57 -0400 Subject: [PATCH 05/29] dff --- examples/1D_Dilution/case.py | 6 +++--- src/common/m_chemistry.fpp | 2 +- src/simulation/m_riemann_solvers.fpp | 8 ++++---- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py index 1ecd400913..6f9fd43723 100644 --- a/examples/1D_Dilution/case.py +++ b/examples/1D_Dilution/case.py @@ -28,7 +28,7 @@ Nx = 1280 dx = L / Nx dt = 1.0e-8 -Tend = 0.60e-4 +Tend = 0.60e-3 NT = int(Tend / dt) SAVE_COUNT = 800 @@ -46,7 +46,7 @@ 'p' : 0, 'dt' : float(dt), 't_step_start' : 0, - 't_step_stop' : 2000, + 't_step_stop' : NT, 't_step_save' : NS, 't_step_print' : NS, 'parallel_io' : 'F', @@ -74,7 +74,7 @@ # Chemistry ================================================================ 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'F', + 'chem_params%diffusion' : 'T', 'chem_params%reactions' : 'T', # ========================================================================== diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index 96275bd1e6..9e218e0d1e 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -166,7 +166,7 @@ contains offsets(idir) = 1 !$acc parallel loop collapse(3) gang vector default(present) & - !$acc private(Ys_L,Ys_R,Ys_cell,Xs_L,Xs_R,mass_diffusivities_mixavg1,mass_diffusivities_mixavg2,mass_diffusivities_mixavg_Cell,h_l,h_r,Xs_cell,h_k,dXk_dxi,Mass_Diffu_Flux,grid_spacing) + !$acc private(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,offsets) do z = isc3%beg, isc3%end do y = isc2%beg, isc2%end do x = isc1%beg, isc1%end diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 4cdda66d5e..7dbaca2567 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -3896,7 +3896,7 @@ contains do l = is3%beg, is3%end do j = is1%beg, is1%end do k = is2%beg, is2%end - flux_src_vf(i)%sf(j, k, l) = 0._wp + flux_src_vf(i)%sf(k, j, l) = 0._wp end do end do end do @@ -3910,7 +3910,7 @@ contains do k = is2%beg, is2%end do j = is1%beg, is1%end if (i .eq. E_idx .or. i .ge. chemxb) then - flux_src_vf(i)%sf(j, k, l) = 0._wp + flux_src_vf(i)%sf(k, j, l) = 0._wp end if end do end do @@ -3940,7 +3940,7 @@ contains do j = is1%beg, is1%end do k = is2%beg, is2%end do l = is3%beg, is3%end - flux_src_vf(i)%sf(j, k, l) = 0._wp + flux_src_vf(i)%sf(l, k, j) = 0._wp end do end do end do @@ -3954,7 +3954,7 @@ contains do k = is2%beg, is2%end do j = is1%beg, is1%end if (i .eq. E_idx .or. i .ge. chemxb) then - flux_src_vf(i)%sf(j, k, l) = 0._wp + flux_src_vf(i)%sf(l, k, j) = 0._wp end if end do end do From 7dd0869e0b92c88acc6e6cb5f911ca52f420c702 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Wed, 11 Jun 2025 11:06:30 -0400 Subject: [PATCH 06/29] MInor Bugs --- examples/1D_Dilution/case.py | 8 +-- src/simulation/m_rhs.fpp | 79 +++++++++++++++------------- src/simulation/m_riemann_solvers.fpp | 13 ++--- 3 files changed, 54 insertions(+), 46 deletions(-) diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py index 6f9fd43723..0560b58bbb 100644 --- a/examples/1D_Dilution/case.py +++ b/examples/1D_Dilution/case.py @@ -27,7 +27,7 @@ L = 0.015 Nx = 1280 dx = L / Nx -dt = 1.0e-8 +dt = 0.5e-8 Tend = 0.60e-3 NT = int(Tend / dt) @@ -46,9 +46,9 @@ 'p' : 0, 'dt' : float(dt), 't_step_start' : 0, - 't_step_stop' : NT, - 't_step_save' : NS, - 't_step_print' : NS, + 't_step_stop' : 200, + 't_step_save' : 40, + 't_step_print' : 1, 'parallel_io' : 'F', # ========================================================================== diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 98b5a0bebc..5ea879fd9a 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -1427,20 +1427,22 @@ contains end do end if - !$acc parallel loop collapse(3) gang vector default(present) - ! do l = 0, p - ! do k = 0, n - ! do j = 0, m - ! !$acc loop seq - ! do i = momxb, E_idx - ! rhs_vf(i)%sf(j, k, l) = & - ! rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - ! (flux_src_n(i)%sf(j - 1, k, l) & - ! - flux_src_n(i)%sf(j, k, l)) - ! end do - ! end do - ! end do - ! end do + if (surface_tension .or. viscous) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) + end do + end do + end do + end do + end if if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) @@ -1533,20 +1535,23 @@ contains end do else - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & - (flux_src_n(i)%sf(j, k - 1, l) & - - flux_src_n(i)%sf(j, k, l)) + + if (viscous .or. surface_tension) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(i)%sf(j, k - 1, l) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) @@ -1642,20 +1647,22 @@ contains end do end if - !$acc parallel loop collapse(3) gang vector default(present) - do l = 0, p - do k = 0, n - do j = 0, m - !$acc loop seq - do i = momxb, E_idx - rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & - (flux_src_n(i)%sf(j, k, l - 1) & - - flux_src_n(i)%sf(j, k, l)) + if (viscous .or. surface_tension) then + !$acc parallel loop collapse(3) gang vector default(present) + do l = 0, p + do k = 0, n + do j = 0, m + !$acc loop seq + do i = momxb, E_idx + rhs_vf(i)%sf(j, k, l) = & + rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(i)%sf(j, k, l - 1) & + - flux_src_n(i)%sf(j, k, l)) + end do end do end do end do - end do + end if if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 7dbaca2567..8d695bc8b9 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -675,7 +675,7 @@ contains end if if (viscous) then - if (chem_params%diffusion) then + if (chemistry) then call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) Re_L(1) = 1.0_wp/Re_L(1) @@ -2690,7 +2690,7 @@ contains vel_avg_rms, c_sum_Yi_Phi, c_avg) if (viscous) then - if (chem_params%diffusion) then + if (chemistry) then call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) Re_L(1) = 1.0_wp/Re_L(1) @@ -3859,6 +3859,7 @@ contains end if if (chem_params%diffusion) then + !$acc parallel loop collapse(4) gang vector default(present) do i = E_idx, chemxe do l = is3%beg, is3%end @@ -3907,8 +3908,8 @@ contains !$acc parallel loop collapse(4) gang vector default(present) do i = E_idx, chemxe do l = is3%beg, is3%end - do k = is2%beg, is2%end - do j = is1%beg, is1%end + do j = is1%beg, is1%end + do k = is2%beg, is2%end if (i .eq. E_idx .or. i .ge. chemxb) then flux_src_vf(i)%sf(k, j, l) = 0._wp end if @@ -3950,9 +3951,9 @@ contains if (chem_params%diffusion) then !$acc parallel loop collapse(4) gang vector default(present) do i = E_idx, chemxe - do l = is3%beg, is3%end + do j = is1%beg, is1%end do k = is2%beg, is2%end - do j = is1%beg, is1%end + do l = is3%beg, is3%end if (i .eq. E_idx .or. i .ge. chemxb) then flux_src_vf(i)%sf(l, k, j) = 0._wp end if From ba9a48ae24c6e2f46ab7fc72e6d4d18fa763a542 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Wed, 11 Jun 2025 13:45:08 -0400 Subject: [PATCH 07/29] Minor Bugs --- examples/1D_Dilution/case.py | 8 ++++---- src/simulation/m_data_output.fpp | 9 --------- 2 files changed, 4 insertions(+), 13 deletions(-) diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py index 0560b58bbb..0ae8c31426 100644 --- a/examples/1D_Dilution/case.py +++ b/examples/1D_Dilution/case.py @@ -46,8 +46,8 @@ 'p' : 0, 'dt' : float(dt), 't_step_start' : 0, - 't_step_stop' : 200, - 't_step_save' : 40, + 't_step_stop' : 1000, + 't_step_save' : 500, 't_step_print' : 1, 'parallel_io' : 'F', # ========================================================================== @@ -69,7 +69,7 @@ 'avg_state' : 1, 'bc_x%beg' :-7, 'bc_x%end' :-8, - 'viscous' : 'F', + 'viscous' : 'T', # ========================================================================== # Chemistry ================================================================ @@ -96,7 +96,7 @@ # Fluids Physical Parameters =============================================== 'fluid_pp(1)%gamma' : 1.0E+00/(1.5E+00-1.0E+00), 'fluid_pp(1)%pi_inf' : 0, - # 'fluid_pp(1)%Re(1)' : 20000000, + 'fluid_pp(1)%Re(1)' : 20000000, # ========================================================================== # Chemistry ================================================================ diff --git a/src/simulation/m_data_output.fpp b/src/simulation/m_data_output.fpp index 824b15282c..5b174e6652 100644 --- a/src/simulation/m_data_output.fpp +++ b/src/simulation/m_data_output.fpp @@ -551,15 +551,6 @@ contains end do close (2) end do - if (chemistry) then - write (file_path, '(A,I0,A,I2.2,A,I6.6,A)') trim(t_step_dir)//'/T.', i, '.', proc_rank, '.', t_step, '.dat' - open (2, FILE=trim(file_path)) - do j = 0, m - ! todo: revisit change here - write (2, FMT) x_cb(j), q_T_sf%sf(j, 0, 0) - end do - close (2) - end if end if do i = 1, sys_size From d9ee1f0c6f912a6791a4f7a8aeebeb9813416bf1 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Wed, 11 Jun 2025 13:58:58 -0500 Subject: [PATCH 08/29] fef --- examples/2D_Premixed_Insta/case.py | 16 ++++++++-------- src/pre_process/include/2dHardcodedIC.fpp | 4 ++-- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/examples/2D_Premixed_Insta/case.py b/examples/2D_Premixed_Insta/case.py index 6adb98856c..71cd500df2 100644 --- a/examples/2D_Premixed_Insta/case.py +++ b/examples/2D_Premixed_Insta/case.py @@ -19,8 +19,8 @@ sol_L = ct.Solution(ctfile) sol_L.TPX = 300, 101325, 'H:1' -L = 0.015147 -Nx = 400 +L = 0.01500 +Nx = 1000 Ny = 200 dx = L / Nx dy = dx @@ -47,8 +47,8 @@ "cyl_coord": "F", "dt": dt, "t_step_start": 0, - "t_step_stop": 1, - "t_step_save": 1, + "t_step_stop": 400, + "t_step_save": 25, "t_step_print": 1, # Simulation Algorithm "model_eqns": 2, @@ -69,8 +69,8 @@ "bc_x%end": -8, "bc_y%beg": -1, "bc_y%end": -1, - 'bc_x%grcbc_out' : 'T', - 'bc_x%pres_out' : 506625, + # 'bc_x%grcbc_out' : 'T', + # 'bc_x%pres_out' : 506625, "num_patches": 1, "num_fluids": 1, "viscous": "F", @@ -81,13 +81,13 @@ "format": 1, "precision": 2, "prim_vars_wrt": "T", - "parallel_io": "F", + "parallel_io": "T", "chem_wrt_T" : "T", "fd_order" : 2, # Fluid Parameters (Heavy Gas) "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0.0e00, - # "fluid_pp(1)%Re(1)": 100000000, + # "fluid_pp(1)%Re(1)": 100000000, # Fluid Parameters (Light Gas) # Body Forces diff --git a/src/pre_process/include/2dHardcodedIC.fpp b/src/pre_process/include/2dHardcodedIC.fpp index aac1da8d32..7b388c9d97 100644 --- a/src/pre_process/include/2dHardcodedIC.fpp +++ b/src/pre_process/include/2dHardcodedIC.fpp @@ -9,7 +9,7 @@ integer :: local_start, local_end, local_n integer, parameter :: nFiles = 14 - integer, parameter :: xRows = 1281 + integer, parameter :: xRows = 1001 integer, parameter :: Nrows = xRows ! Variables for file reading and domain data @@ -207,7 +207,7 @@ integer :: local_start, local_end, local_n ! if (idx > nRows) idx = nRows ! Assign values directly from stored data for each file - do f = 1, nFiles-1 + do f = 1, nFiles if (f > 2) then lol = 1 else From 52a793689c4cd234b06c8240537c770158a58b1a Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Wed, 11 Jun 2025 15:32:27 -0500 Subject: [PATCH 09/29] fkjkfje --- examples/2D_Premixed_Insta/case.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/2D_Premixed_Insta/case.py b/examples/2D_Premixed_Insta/case.py index 71cd500df2..becb0a5082 100644 --- a/examples/2D_Premixed_Insta/case.py +++ b/examples/2D_Premixed_Insta/case.py @@ -21,7 +21,7 @@ L = 0.01500 Nx = 1000 -Ny = 200 +Ny = 26 dx = L / Nx dy = dx dt = 0.5e-8 @@ -47,7 +47,7 @@ "cyl_coord": "F", "dt": dt, "t_step_start": 0, - "t_step_stop": 400, + "t_step_stop": 100, "t_step_save": 25, "t_step_print": 1, # Simulation Algorithm From 8248f972ce0bdc7a2e621d8453576966401d280b Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 12 Jun 2025 12:05:10 -0400 Subject: [PATCH 10/29] ferfe --- examples/1D_Dilution/case.py | 12 ++++++------ src/pre_process/include/1dHardcodedIC.fpp | 2 +- src/pre_process/include/2dHardcodedIC.fpp | 2 +- 3 files changed, 8 insertions(+), 8 deletions(-) diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py index 0ae8c31426..20dcc1b97f 100644 --- a/examples/1D_Dilution/case.py +++ b/examples/1D_Dilution/case.py @@ -25,7 +25,7 @@ sol_L.TPX = 300, 8000, 'O2:2,N2:2,H2O:5' L = 0.015 -Nx = 1280 +Nx = 1000 dx = L / Nx dt = 0.5e-8 Tend = 0.60e-3 @@ -46,8 +46,8 @@ 'p' : 0, 'dt' : float(dt), 't_step_start' : 0, - 't_step_stop' : 1000, - 't_step_save' : 500, + 't_step_stop' : 2000, + 't_step_save' : 1000, 't_step_print' : 1, 'parallel_io' : 'F', # ========================================================================== @@ -69,12 +69,12 @@ 'avg_state' : 1, 'bc_x%beg' :-7, 'bc_x%end' :-8, - 'viscous' : 'T', + 'viscous' : 'F', # ========================================================================== # Chemistry ================================================================ 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'T', + 'chem_params%diffusion' : 'F', 'chem_params%reactions' : 'T', # ========================================================================== @@ -96,7 +96,7 @@ # Fluids Physical Parameters =============================================== 'fluid_pp(1)%gamma' : 1.0E+00/(1.5E+00-1.0E+00), 'fluid_pp(1)%pi_inf' : 0, - 'fluid_pp(1)%Re(1)' : 20000000, + #'fluid_pp(1)%Re(1)' : 20000000, # ========================================================================== # Chemistry ================================================================ diff --git a/src/pre_process/include/1dHardcodedIC.fpp b/src/pre_process/include/1dHardcodedIC.fpp index 4ba5720382..3d3085f20b 100644 --- a/src/pre_process/include/1dHardcodedIC.fpp +++ b/src/pre_process/include/1dHardcodedIC.fpp @@ -1,7 +1,7 @@ #:def Hardcoded1DVariables() integer, parameter :: nFiles = 14 ! Can be changed to any number - integer, parameter :: nRows = 1281! + integer, parameter :: nRows = 1001! integer :: f, iter, ios, unit, idx real(8) :: x_len, x_step character(len=100), dimension(nFiles) :: fileNames diff --git a/src/pre_process/include/2dHardcodedIC.fpp b/src/pre_process/include/2dHardcodedIC.fpp index aac1da8d32..62ac0c9773 100644 --- a/src/pre_process/include/2dHardcodedIC.fpp +++ b/src/pre_process/include/2dHardcodedIC.fpp @@ -9,7 +9,7 @@ integer :: local_start, local_end, local_n integer, parameter :: nFiles = 14 - integer, parameter :: xRows = 1281 + integer, parameter :: xRows = 1001 integer, parameter :: Nrows = xRows ! Variables for file reading and domain data From c6046756d9074763e2e98561761a4d539cbe0ab5 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 12 Jun 2025 13:54:25 -0400 Subject: [PATCH 11/29] Loop stuff --- src/common/m_chemistry.fpp | 9 +++++---- 1 file changed, 5 insertions(+), 4 deletions(-) diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index 9e218e0d1e..4b00fa7e98 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -21,7 +21,9 @@ module m_chemistry type(int_bounds_info):: isc1, isc2, isc3 !$acc declare create(isc1, isc2, isc3) - + + integer, dimension(3) :: offsets + !$acc declare create(offsets) contains subroutine s_compute_q_T_sf(q_T_sf, q_cons_vf, bounds) @@ -154,7 +156,6 @@ contains integer :: x, y, z, i, n, eqn integer, dimension(3) :: offsets - real(wp), dimension(3), pointer :: grid_coords(:) isc1=irx;isc2=iry;isc3=irz @@ -162,10 +163,10 @@ contains if (chemistry) then ! Set offsets based on direction using array indexing - offsets(:) = 0 + offsets = 0 offsets(idir) = 1 - !$acc parallel loop collapse(3) gang vector default(present) & + !$acc parallel loop collapse(3) gang vector default(present) copyin(offsets) & !$acc private(Ys_L,Ys_R,Ys_cell,Xs_L,Xs_R,mass_diffusivities_mixavg1,mass_diffusivities_mixavg2,mass_diffusivities_mixavg_Cell,h_l,h_r,Xs_cell,h_k,dXk_dxi,Mass_Diffu_Flux,offsets) do z = isc3%beg, isc3%end do y = isc2%beg, isc2%end From beb8022f0c9c6880e45c32395bd9cc95a4bb55d2 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 12 Jun 2025 14:01:40 -0400 Subject: [PATCH 12/29] ... --- src/simulation/m_riemann_solvers.fpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 8d695bc8b9..dbf6ca9c20 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -108,7 +108,7 @@ module m_riemann_solvers !$acc declare create(is1, is2, is3, isx, isy, isz) real(wp), allocatable, dimension(:) :: Gs - !$acc declare create(gs) + !$acc declare create(Gs) real(wp), allocatable, dimension(:, :) :: Res !$acc declare create(Res) From 4232149dcd88074330c997cc138a962e7620fa3b Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Thu, 12 Jun 2025 19:24:45 -0500 Subject: [PATCH 13/29] Delta Issue --- src/common/m_chemistry.fpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index 4b00fa7e98..d84f4908c4 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -167,7 +167,7 @@ contains offsets(idir) = 1 !$acc parallel loop collapse(3) gang vector default(present) copyin(offsets) & - !$acc private(Ys_L,Ys_R,Ys_cell,Xs_L,Xs_R,mass_diffusivities_mixavg1,mass_diffusivities_mixavg2,mass_diffusivities_mixavg_Cell,h_l,h_r,Xs_cell,h_k,dXk_dxi,Mass_Diffu_Flux,offsets) + !$acc private(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) do z = isc3%beg, isc3%end do y = isc2%beg, isc2%end do x = isc1%beg, isc1%end From 3c6654e693aa2b20326629b679ef7f8324101228 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 16 Jun 2025 10:35:16 -0400 Subject: [PATCH 14/29] Small Changes --- examples/1D_Dilution/case.py | 109 -------------------- examples/1D_MultiCompo_Diffu/case.py | 116 ---------------------- examples/1D_MultiCompo_Diffu/grigri.yaml | 106 -------------------- examples/2D_Premixed_Insta/case.py | 112 --------------------- src/common/m_chemistry.fpp | 35 ++++--- src/pre_process/include/1dHardcodedIC.fpp | 86 +--------------- src/pre_process/include/2dHardcodedIC.fpp | 94 ------------------ src/simulation/m_rhs.fpp | 61 ++++++------ src/simulation/m_riemann_solvers.fpp | 7 +- 9 files changed, 51 insertions(+), 675 deletions(-) delete mode 100644 examples/1D_Dilution/case.py delete mode 100644 examples/1D_MultiCompo_Diffu/case.py delete mode 100644 examples/1D_MultiCompo_Diffu/grigri.yaml delete mode 100644 examples/2D_Premixed_Insta/case.py diff --git a/examples/1D_Dilution/case.py b/examples/1D_Dilution/case.py deleted file mode 100644 index 20dcc1b97f..0000000000 --- a/examples/1D_Dilution/case.py +++ /dev/null @@ -1,109 +0,0 @@ -#!/usr/bin/env python3 - -# References: -# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.3. Multi-component inert shock tube - -import json -import argparse -import math - -import cantera as ct - -parser = argparse.ArgumentParser( - prog="nD_inert_shocktube", - formatter_class=argparse.ArgumentDefaultsHelpFormatter) - -parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", - help="MFC's toolchain's internal state.") -parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", - help="Disable chemistry.") - -args = parser.parse_args() - -ctfile = 'h2o2.yaml' -sol_L = ct.Solution(ctfile) -sol_L.TPX = 300, 8000, 'O2:2,N2:2,H2O:5' - -L = 0.015 -Nx = 1000 -dx = L / Nx -dt = 0.5e-8 -Tend = 0.60e-3 - -NT = int(Tend / dt) -SAVE_COUNT = 800 -NS = 800 -case = { - # Logistics ================================================================ - 'run_time_info' : 'T', - # ========================================================================== - - # Computational Domain Parameters ========================================== - 'x_domain%beg' : 0, - 'x_domain%end' : +L, - 'm' : Nx, - 'n' : 0, - 'p' : 0, - 'dt' : float(dt), - 't_step_start' : 0, - 't_step_stop' : 2000, - 't_step_save' : 1000, - 't_step_print' : 1, - 'parallel_io' : 'F', - # ========================================================================== - - # Simulation Algorithm Parameters ========================================== - 'model_eqns' : 2, - 'num_fluids' : 1, - 'num_patches' : 1, - 'mpp_lim' : 'F', - 'mixture_err' : 'F', - 'time_stepper' : 3, - 'weno_order' : 5, - 'weno_eps' : 1E-16, - 'weno_avg' : 'F', - 'mapped_weno' : 'T', - 'mp_weno' : 'T', - 'riemann_solver' : 2, - 'wave_speeds' : 2, - 'avg_state' : 1, - 'bc_x%beg' :-7, - 'bc_x%end' :-8, - 'viscous' : 'F', - # ========================================================================== - - # Chemistry ================================================================ - 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'F', - 'chem_params%reactions' : 'T', - # ========================================================================== - - # Formatted Database Files Structure Parameters ============================ - 'format' : 1, - 'precision' : 2, - 'prim_vars_wrt' : 'T', - # ========================================================================== - - # ========================================================================== - 'patch_icpp(1)%geometry' : 15, - 'patch_icpp(1)%hcid' : 102, - 'patch_icpp(1)%x_centroid' : L/2, - 'patch_icpp(1)%length_x' : L, - 'patch_icpp(1)%vel(1)' : '0', - 'patch_icpp(1)%pres' : 1.01325e5, - 'patch_icpp(1)%alpha(1)' : 1, - 'patch_icpp(1)%alpha_rho(1)' : '1', - # Fluids Physical Parameters =============================================== - 'fluid_pp(1)%gamma' : 1.0E+00/(1.5E+00-1.0E+00), - 'fluid_pp(1)%pi_inf' : 0, - #'fluid_pp(1)%Re(1)' : 20000000, - # ========================================================================== - - # Chemistry ================================================================ - 'cantera_file' : ctfile, - # ========================================================================== -} - - -if __name__ == '__main__': - print(json.dumps(case)) diff --git a/examples/1D_MultiCompo_Diffu/case.py b/examples/1D_MultiCompo_Diffu/case.py deleted file mode 100644 index ed4dd71101..0000000000 --- a/examples/1D_MultiCompo_Diffu/case.py +++ /dev/null @@ -1,116 +0,0 @@ -#!/usr/bin/env python3 - -# References: -# + https://doi.org/10.1016/j.compfluid.2013.10.014: 4.3. Multi-component inert shock tube - -import json -import argparse -import math - -import cantera as ct - -parser = argparse.ArgumentParser( - prog="1D_MultiCompo_Diffu", - formatter_class=argparse.ArgumentDefaultsHelpFormatter) - -parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", - help="MFC's toolchain's internal state.") -parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", - help="Disable chemistry.") - -args = parser.parse_args() - -ctfile = 'grigri.yaml' -sol_L = ct.Solution(ctfile) -sol_L.TPX = 300, 8000, 'O2:2,N2:2,H2O:5' - -L = 0.05 -Nx = 100 -dx = L / Nx -dt = 0.3e-6 -Tend = 0.05 - -NT = int(Tend / dt) -SAVE_COUNT = 5000 -NS = 5000 -case = { - # Logistics ================================================================ - 'run_time_info' : 'T', - # ========================================================================== - - # Computational Domain Parameters ========================================== - 'x_domain%beg' : 0, - 'x_domain%end' : +L, - 'm' : Nx, - 'n' : 0, - 'p' : 0, - 'dt' : float(dt), - 't_step_start' : 0, - 't_step_stop' : NT, - 't_step_save' : NS, - 't_step_print' : NS, - 'parallel_io' : 'F', - # ========================================================================== - - # Simulation Algorithm Parameters ========================================== - 'model_eqns' : 2, - 'num_fluids' : 1, - 'num_patches' : 1, - 'mpp_lim' : 'F', - 'mixture_err' : 'F', - 'time_stepper' : 3, - 'weno_order' : 5, - 'weno_eps' : 1E-16, - 'weno_avg' : 'F', - 'mapped_weno' : 'T', - 'mp_weno' : 'T', - 'riemann_solver' : 2, - 'wave_speeds' : 2, - 'avg_state' : 1, - 'bc_x%beg' :-1, - 'bc_x%end' :-1, - 'viscous' : 'F', - # ========================================================================== - - # Chemistry ================================================================ - 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'T', - 'chem_params%reactions' : 'F', - # ========================================================================== - - # Formatted Database Files Structure Parameters ============================ - 'format' : 1, - 'precision' : 2, - 'prim_vars_wrt' : 'T', - "chem_wrt_T" : "T", - # ========================================================================== - - # ========================================================================== - 'patch_icpp(1)%geometry' : 1, - 'patch_icpp(1)%x_centroid' : L/2, - 'patch_icpp(1)%length_x' : L, - 'patch_icpp(1)%vel(1)' : '0', - 'patch_icpp(1)%pres' : 1.01325e5, - 'patch_icpp(1)%alpha(1)' : 1, - 'patch_icpp(1)%Y(1)' : '(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142', - 'patch_icpp(1)%Y(2)' : '(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1', - 'patch_icpp(1)%Y(3)' : '(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0', - 'patch_icpp(1)%Y(4)' : '(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758', - 'patch_icpp(1)%alpha_rho(1)' : '1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))', - # ========================================================================== - - # Fluids Physical Parameters =============================================== - 'fluid_pp(1)%gamma' : 1.0E+00/(1.9326E+00-1.0E+00), - 'fluid_pp(1)%pi_inf' : 0, - # ========================================================================== - - # Chemistry ================================================================ - 'cantera_file' : ctfile, - # ========================================================================== -} - -if args.chemistry: - for i in range(4): - case[f'chem_wrt_Y({i + 1})'] = 'T' -if __name__ == '__main__': - print(json.dumps(case)) diff --git a/examples/1D_MultiCompo_Diffu/grigri.yaml b/examples/1D_MultiCompo_Diffu/grigri.yaml deleted file mode 100644 index 510b744a28..0000000000 --- a/examples/1D_MultiCompo_Diffu/grigri.yaml +++ /dev/null @@ -1,106 +0,0 @@ -description: |- - GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format - See README30 file at anonymous FTP site unix.sri.com, directory gri; - WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or - through http://www.gri.org , under 'Basic Research', - for additional information, contacts, and disclaimer - Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html -generator: ck2yaml -input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] -cantera-version: 2.5.0 -date: Wed, 11 Dec 2019 16:59:02 -0500 - -units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gri30 - thermo: ideal-gas - elements: [O, H, C, N] - species: [O2, H2O, CH4, N2] - kinetics: gas - transport: mixture-averaged - state: {T: 300.0, P: 1 atm} - -species: -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - note: TPIS89 - transport: - model: gas - geometry: linear - well-depth: 107.4 - diameter: 3.458 - polarizability: 1.6 - rotational-relaxation: 3.8 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - note: L8/89 - transport: - model: gas - geometry: nonlinear - well-depth: 572.4 - diameter: 2.605 - dipole: 1.844 - rotational-relaxation: 4.0 -- name: CH4 - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - note: L8/88 - transport: - model: gas - geometry: nonlinear - well-depth: 141.4 - diameter: 3.746 - polarizability: 2.6 - rotational-relaxation: 13.0 -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - note: '121286' - transport: - model: gas - geometry: linear - well-depth: 97.53 - diameter: 3.621 - polarizability: 1.76 - rotational-relaxation: 4.0 - -reactions: -- equation: CH4 <=> CH4 # Reaction 1 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: N2 <=> N2 # Reaction 2 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: H2O <=> H2O # Reaction 3 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: O2 <=> O2 # Reaction 4 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} diff --git a/examples/2D_Premixed_Insta/case.py b/examples/2D_Premixed_Insta/case.py deleted file mode 100644 index becb0a5082..0000000000 --- a/examples/2D_Premixed_Insta/case.py +++ /dev/null @@ -1,112 +0,0 @@ -import json -import argparse -import math - -import cantera as ct - -parser = argparse.ArgumentParser( - prog="nD_inert_shocktube", - formatter_class=argparse.ArgumentDefaultsHelpFormatter) - -parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", - help="MFC's toolchain's internal state.") -parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", - help="Disable chemstry.") - -args = parser.parse_args() - -ctfile = 'h2o2.yaml' -sol_L = ct.Solution(ctfile) -sol_L.TPX = 300, 101325, 'H:1' - -L = 0.01500 -Nx = 1000 -Ny = 26 -dx = L / Nx -dy = dx -dt = 0.5e-8 -Tend = 0.5e-4 - -NT = int(Tend / dt) -SAVE_COUNT = 2000 -NS = 100 - - -# Configuration case dictionary -data = { - # Logistics - "run_time_info": "T", - # Computational Domain - "x_domain%beg": 0, - "x_domain%end": +L, - "y_domain%beg": 0, - "y_domain%end": +L/2, - "m": Nx, - "n": Ny, - "p": 0, - "cyl_coord": "F", - "dt": dt, - "t_step_start": 0, - "t_step_stop": 100, - "t_step_save": 25, - "t_step_print": 1, - # Simulation Algorithm - "model_eqns": 2, - "alt_soundspeed": "F", - "mixture_err": "F", - "mpp_lim": "F", - "time_stepper": 3, - "avg_state": 1, - "weno_order": 5, - "weno_eps": 1e-16, - "mapped_weno": "T", - "null_weights": "F", - "mp_weno": "T", - "weno_Re_flux": "F", - "riemann_solver": 2, - "wave_speeds": 1, - "bc_x%beg": -7, - "bc_x%end": -8, - "bc_y%beg": -1, - "bc_y%end": -1, - # 'bc_x%grcbc_out' : 'T', - # 'bc_x%pres_out' : 506625, - "num_patches": 1, - "num_fluids": 1, - "viscous": "F", - 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'T', - 'chem_params%reactions' : 'T', - # Database Structure Parameters - "format": 1, - "precision": 2, - "prim_vars_wrt": "T", - "parallel_io": "T", - "chem_wrt_T" : "T", - "fd_order" : 2, - # Fluid Parameters (Heavy Gas) - "fluid_pp(1)%gamma": 1.0e00 / (1.4e00 - 1.0e00), - "fluid_pp(1)%pi_inf": 0.0e00, - # "fluid_pp(1)%Re(1)": 100000000, - # Fluid Parameters (Light Gas) - - # Body Forces - - # Water Patch - "patch_icpp(1)%geometry": 7, - "patch_icpp(1)%hcid": 211, - "patch_icpp(1)%x_centroid": L /2, - "patch_icpp(1)%y_centroid": L / 4, - "patch_icpp(1)%length_x": L, - "patch_icpp(1)%length_y": L/2, - "patch_icpp(1)%vel(1)": 0.0, - "patch_icpp(1)%vel(2)": 0.0, - "patch_icpp(1)%pres": 1e5, - "patch_icpp(1)%alpha_rho(1)": 1, - # "patch_icpp(1)%alpha_rho(2)": eps * 1, - "patch_icpp(1)%alpha(1)": 1 , - # "patch_icpp(1)%alpha(2)": eps, - 'cantera_file' : ctfile, -} - -print(json.dumps(data)) diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index d84f4908c4..bde5ddbbf6 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -9,19 +9,18 @@ module m_chemistry use m_thermochem, only: & - num_species, molecular_weights, get_temperature, get_net_production_rates, & get_mole_fractions, get_species_binary_mass_diffusivities, & get_species_mass_diffusivities_mixavg, gas_constant, get_mixture_molecular_weight, & - get_mixture_energy_mass,get_mixture_thermal_conductivity_mixavg,get_species_enthalpies_rt + get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt use m_global_parameters implicit none - type(int_bounds_info):: isc1, isc2, isc3 + type(int_bounds_info) :: isc1, isc2, isc3 !$acc declare create(isc1, isc2, isc3) - + integer, dimension(3) :: offsets !$acc declare create(offsets) contains @@ -140,8 +139,8 @@ contains subroutine s_compute_chemistry_diffusion_flux(idir, q_prim_qp, flux_src_vf, irx, iry, irz) - type (scalar_field), dimension(sys_size), intent(in) :: q_prim_qp - type (scalar_field), dimension(sys_size), intent(inout) :: flux_src_vf + 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 @@ -157,10 +156,10 @@ contains integer :: x, y, z, i, n, eqn integer, dimension(3) :: offsets - isc1=irx;isc2=iry;isc3=irz + isc1 = irx; isc2 = iry; isc3 = irz !$acc update device(isc1, isc2, isc3) - + if (chemistry) then ! Set offsets based on direction using array indexing offsets = 0 @@ -190,16 +189,16 @@ contains end do ! Calculate molecular weights and mole fractions - call get_mixture_molecular_weight(Ys_L, MW_L) - call get_mixture_molecular_weight(Ys_R, MW_R) + call get_mixture_molecular_weight(Ys_L, MW_L) + call get_mixture_molecular_weight(Ys_R, MW_R) MW_cell = 0.5_wp*(MW_L + MW_R) call get_mole_fractions(MW_L, Ys_L, Xs_L) call get_mole_fractions(MW_R, Ys_R, Xs_R) ! Calculate gas constants and thermodynamic properties - Rgas_L = gas_constant / MW_L - Rgas_R = gas_constant / MW_R + Rgas_L = gas_constant/MW_L + Rgas_R = gas_constant/MW_R P_L = q_prim_qp(E_idx)%sf(x, y, z) P_R = q_prim_qp(E_idx)%sf(x + offsets(1), y + offsets(2), z + offsets(3)) @@ -237,8 +236,8 @@ contains !$acc loop seq do i = chemxb, chemxe mass_diffusivities_mixavg_Cell(i - chemxb + 1) = & - (mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1)) / & - 2.0_wp * (1.0_wp - Xs_cell(i - chemxb + 1))/(1.0_wp - Ys_cell(i - chemxb + 1)) + (mass_diffusivities_mixavg2(i - chemxb + 1) + mass_diffusivities_mixavg1(i - chemxb + 1))/ & + 2.0_wp*(1.0_wp - Xs_cell(i - chemxb + 1))/(1.0_wp - Ys_cell(i - chemxb + 1)) end do lamda_Cell = 0.5_wp*(lamda_R + lamda_L) @@ -246,13 +245,13 @@ contains ! Calculate mass diffusion fluxes rho_Vic = 0.0_wp Mass_Diffu_Energy = 0.0_wp - + !$acc loop seq do eqn = chemxb, chemxe - Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell * mass_diffusivities_mixavg_Cell(eqn - chemxb + 1) * & - molecular_weights(eqn - chemxb + 1) / MW_cell * dXk_dxi(eqn - chemxb + 1) + Mass_Diffu_Flux(eqn - chemxb + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn - chemxb + 1)* & + molecular_weights(eqn - chemxb + 1)/MW_cell*dXk_dxi(eqn - chemxb + 1) rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - chemxb + 1) - Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1) * Mass_Diffu_Flux(eqn - chemxb + 1) + Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - chemxb + 1)*Mass_Diffu_Flux(eqn - chemxb + 1) end do ! Apply corrections for mass conservation diff --git a/src/pre_process/include/1dHardcodedIC.fpp b/src/pre_process/include/1dHardcodedIC.fpp index 3d3085f20b..212022b9ea 100644 --- a/src/pre_process/include/1dHardcodedIC.fpp +++ b/src/pre_process/include/1dHardcodedIC.fpp @@ -1,96 +1,12 @@ #:def Hardcoded1DVariables() - - integer, parameter :: nFiles = 14 ! Can be changed to any number - integer, parameter :: nRows = 1001! - integer :: f, iter, ios, unit, idx - real(8) :: x_len, x_step - character(len=100), dimension(nFiles) :: fileNames - ! Arrays to store all data from files - read once, use many times - real(kind(0d0)), dimension(nRows, nFiles) :: stored_values - real(kind(0d0)), dimension(nRows) :: x_coords - logical :: files_loaded = .false. - real(kind(0d0)) :: domain_start, domain_end - character(len=*), parameter :: init_dir = "/home/pain/ChemMFC/examples/Initial/" - character(len=20) :: file_num_str ! For storing the file number as a string - character(len=20) :: zeros_part ! For the trailing zeros part - character(len=6), parameter :: zeros_default = "000000" ! Default zeros (can be changed) - - ! Generate file names dynamically in a loop - do f = 1, nFiles - ! Convert file number to string with proper formatting - if (f < 10) then - write(file_num_str, '(I1)') f ! Single digit - else - write(file_num_str, '(I2)') f ! Double digit - ! For more than 99 files, you might need to adjust this format - end if - - if (f == 15) then - fileNames(f) = trim(init_dir) // "T.15.00." // zeros_default // ".dat" - else - fileNames(f) = trim(init_dir) // "prim." // trim(file_num_str) // ".00." // zeros_default // ".dat" - end if - - ! Create the filename with the pattern "prim.X.00.000000.dat" - end do! Place any declaration of intermediate variables here +! Place any declaration of intermediate variables here #:enddef #:def Hardcoded1D() select case (patch_icpp(patch_id)%hcid) - case(102) - - - !call execute_command_line("pwd", wait=.true.) - - if (.not. files_loaded) then - ! Print status message - print *, "Loading all data files..." - - do f = 1, nFiles - ! Open the file for reading - open(newunit=unit, file=trim(fileNames(f)), status='old', action='read', iostat=ios) - if (ios /= 0) then - print *, "Error opening file: ", trim(fileNames(f)) - cycle ! Skip this file on error - endif - - ! Read all rows at once into memory - do iter = 1, nRows - read(unit, *, iostat=ios) x_coords(iter), stored_values(iter, f) - if (ios /= 0) then - print *, "Error reading file ", trim(fileNames(f)), " at row ", iter - exit ! Exit loop on error - endif - end do - close(unit) - end do - - ! Calculate domain information for mapping - domain_start = x_coords(1) - domain_end = x_coords(nRows) - x_step = (domain_end - domain_start) / (nRows - 1) - - print *, "All data files loaded. Domain range:", domain_start, "to", domain_end - files_loaded = .true. - endif - - ! Simple direct mapping - find the closest index without interpolation - idx = nint((x_cc(i) - domain_start) / x_step) + 1 - - ! Boundary protection - ! if (idx < 1) idx = 1 - ! if (idx > nRows) idx = nRows - - ! Assign values directly from stored data for each file - do f = 1, nFiles - q_prim_vf(f)%sf(i, 0, 0) = stored_values(i+1, f) - end do - - case (100) - ! Put your variable assignments here 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/pre_process/include/2dHardcodedIC.fpp b/src/pre_process/include/2dHardcodedIC.fpp index 7b388c9d97..950f45f23e 100644 --- a/src/pre_process/include/2dHardcodedIC.fpp +++ b/src/pre_process/include/2dHardcodedIC.fpp @@ -4,43 +4,6 @@ real(wp) :: r, rmax, gam, umax, p0 real(wp) :: rhoH, rhoL, pRef, pInt, h, lam, wl, amp, intH, intL, alph real(wp) :: factor - integer :: Nx1,Nx2,Ny1,Ny2,Ny3,Ny4,Ny5,Ny6,mpi_size,ierr,global_idx - integer :: mpi_rank,lol,idx,stdout,i_min,i_max,local_x_min,local_x_max -integer :: local_start, local_end, local_n - - integer, parameter :: nFiles = 14 - integer, parameter :: xRows = 1001 - integer, parameter :: Nrows = xRows - - ! Variables for file reading and domain data - real(wp) :: domain_start, domain_end, x_step - real(wp), dimension(Nrows) :: x_coords - real(wp), dimension(Nrows, nFiles) :: stored_values - character(len=100), dimension(nFiles) :: fileNames - character(len=20) :: file_num_str - character(len=6), parameter :: zeros_default = "000000" - character(len=*), parameter :: init_dir = "/u/dadam/MFC-Adam/examples/1D_reacting_shocktube/" - integer :: f, iter, ios, unit - logical :: files_loaded - files_loaded=.false. - eps = 1e-9_wp - do f = 1, nFiles - ! Convert file number to string with proper formatting - if (f < 10) then - write(file_num_str, '(I1)') f ! Single digit - else - write(file_num_str, '(I2)') f ! Double digit - ! For more than 99 files, you might need to adjust this format - end if - - ! Create the filename with the pattern "prim.X.00.000000.dat" - if (f == 15) then - fileNames(f) = trim(init_dir) // "T.15.00." // zeros_default // ".dat" - else - fileNames(f) = trim(init_dir) // "prim." // trim(file_num_str) // ".00." // zeros_default // ".dat" - end if - - end do #:enddef @@ -164,64 +127,7 @@ integer :: local_start, local_end, local_n q_prim_vf(advxb)%sf(i, j, 0) = patch_icpp(1)%alpha(1) q_prim_vf(advxe)%sf(i, j, 0) = patch_icpp(1)%alpha(2) end if - case (211) !2D Boundary Lido for multicomponent transport problems - - if (.not. files_loaded) then - ! Print status message - print *, "Loading all data files..." - - do f = 1, nFiles - ! Open the file for reading - open(newunit=unit, file=trim(fileNames(f)), status='old', action='read', iostat=ios) - if (ios /= 0) then - print *, "Error opening file: ", trim(fileNames(f)) - cycle ! Skip this file on error - endif - - ! Read all rows at once into memory - do iter = 1, nRows - read(unit, *, iostat=ios) x_coords(iter), stored_values(iter, f) - if (ios /= 0) then - print *, "Error reading file ", trim(fileNames(f)), " at row ", iter - exit ! Exit loop on error - endif - end do - close(unit) - end do - - ! Calculate domain information for mapping - domain_start = x_coords(1) - domain_end = x_coords(nRows) - x_step = (domain_end - domain_start) / (nRows - 1) - - print *, "All data files loaded. Domain range:", domain_start, "to", domain_end - files_loaded = .true. - - endif - - ! Simple direct mapping - find the closest index without interpolation - idx = nint((x_cc(i) - domain_start) / x_step) + 1 - - ! Boundary protection - ! if (idx < 1) idx = 1 - ! if (idx > nRows) idx = nRows - - ! Assign values directly from stored data for each file - do f = 1, nFiles - if (f > 2) then - lol = 1 - else - lol = 0 - end if - q_prim_vf(f+lol)%sf(i, j, 0) = stored_values(i+1, f) - end do - ! Set element 3 to zero (as requested) - q_prim_vf(3)%sf(i, j, 0) = 0.0_wp - ! print *, y_cc(0) - if (x_cc(i) .ge. 0.010378) then - q_prim_vf(2)%sf(i,j,0)=q_prim_vf(2)%sf(i,j,0)+(0.1_wp*94.67*10**(-6))*sin(2.0_wp*pi*(y_cc(j)*6.0_wp/(0.015147_wp/2.0_wp))) - end if case (250) ! MHD Orszag-Tang vortex ! gamma = 5/3 ! rho = 25/(36*pi) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 5ea879fd9a..7c41014d13 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -531,7 +531,7 @@ contains & idwbuff(2)%beg:idwbuff(2)%end, & & idwbuff(3)%beg:idwbuff(3)%end)) end do - if (chem_params%diffusion .and. .not. viscous) then + if (chem_params%diffusion .and. .not. viscous) then @:ALLOCATE(flux_src_n(i)%vf(E_idx)%sf( & & idwbuff(1)%beg:idwbuff(1)%end, & & idwbuff(2)%beg:idwbuff(2)%end, & @@ -804,10 +804,10 @@ contains call nvtxEndRange ! 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 nvtxEndRange - end if + 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 nvtxEndRange + end if ! RHS additions for viscosity if (viscous .or. surface_tension .or. chem_params%diffusion) then @@ -1437,12 +1437,12 @@ contains rhs_vf(i)%sf(j, k, l) = & rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) + - flux_src_n(i)%sf(j, k, l)) end do end do end do end do - end if + end if if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) @@ -1452,23 +1452,22 @@ contains !$acc loop seq do i = chemxb, chemxe rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(i)%sf(j - 1, k, l) & - - flux_src_n(i)%sf(j, k, l)) + rhs_vf(i)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(i)%sf(j - 1, k, l) & + - flux_src_n(i)%sf(j, k, l)) end do if (.not. viscous) then rhs_vf(E_idx)%sf(j, k, l) = & - rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dx(j)* & - (flux_src_n(E_idx)%sf(j - 1, k, l) & - - flux_src_n(E_idx)%sf(j, k, l)) + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dx(j)* & + (flux_src_n(E_idx)%sf(j - 1, k, l) & + - flux_src_n(E_idx)%sf(j, k, l)) end if end do end do end do end if - elseif (idir == 2) then ! y-direction if (surface_tension) then @@ -1535,7 +1534,7 @@ contains end do else - + if (viscous .or. surface_tension) then !$acc parallel loop collapse(3) gang vector default(present) do l = 0, p @@ -1546,13 +1545,13 @@ contains rhs_vf(i)%sf(j, k, l) = & rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & (flux_src_n(i)%sf(j, k - 1, l) & - - flux_src_n(i)%sf(j, k, l)) + - flux_src_n(i)%sf(j, k, l)) end do end do end do end do end if - + if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) do l = 0, p @@ -1561,15 +1560,15 @@ contains !$acc loop seq do i = chemxb, chemxe rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & - (flux_src_n(i)%sf(j, k - 1, l) & - - flux_src_n(i)%sf(j, k, l)) + rhs_vf(i)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(i)%sf(j, k - 1, l) & + - flux_src_n(i)%sf(j, k, l)) end do if (.not. viscous) then rhs_vf(E_idx)%sf(j, k, l) = & - rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dy(k)* & - (flux_src_n(E_idx)%sf(j, k - 1, l) & - - flux_src_n(E_idx)%sf(j, k, l)) + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dy(k)* & + (flux_src_n(E_idx)%sf(j, k - 1, l) & + - flux_src_n(E_idx)%sf(j, k, l)) end if end do end do @@ -1657,13 +1656,13 @@ contains rhs_vf(i)%sf(j, k, l) = & rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & (flux_src_n(i)%sf(j, k, l - 1) & - - flux_src_n(i)%sf(j, k, l)) + - flux_src_n(i)%sf(j, k, l)) end do end do end do end do end if - + if (chem_params%diffusion) then !$acc parallel loop collapse(3) gang vector default(present) do l = 0, p @@ -1672,15 +1671,15 @@ contains !$acc loop seq do i = chemxb, chemxe rhs_vf(i)%sf(j, k, l) = & - rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & - (flux_src_n(i)%sf(j , k, l - 1) & - - flux_src_n(i)%sf(j, k, l)) + rhs_vf(i)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(i)%sf(j, k, l - 1) & + - flux_src_n(i)%sf(j, k, l)) end do if (.not. viscous) then rhs_vf(E_idx)%sf(j, k, l) = & - rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dz(l)* & - (flux_src_n(E_idx)%sf(j, k, l - 1) & - - flux_src_n(E_idx)%sf(j, k, l)) + rhs_vf(E_idx)%sf(j, k, l) + 1._wp/dz(l)* & + (flux_src_n(E_idx)%sf(j, k, l - 1) & + - flux_src_n(E_idx)%sf(j, k, l)) end if end do end do diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index dbf6ca9c20..0b890c3f20 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -47,7 +47,6 @@ module m_riemann_solvers get_species_specific_heats_r, get_species_enthalpies_rt, & get_mixture_specific_heat_cp_mass, get_mixture_viscosity_mixavg - implicit none private; public :: s_initialize_riemann_solvers_module, & @@ -3865,7 +3864,7 @@ contains do l = is3%beg, is3%end do k = is2%beg, is2%end do j = is1%beg, is1%end - if (i .eq. E_idx .or. i .ge. chemxb) then + if (i == E_idx .or. i >= chemxb) then flux_src_vf(i)%sf(j, k, l) = 0._wp end if end do @@ -3910,7 +3909,7 @@ contains do l = is3%beg, is3%end do j = is1%beg, is1%end do k = is2%beg, is2%end - if (i .eq. E_idx .or. i .ge. chemxb) then + if (i == E_idx .or. i >= chemxb) then flux_src_vf(i)%sf(k, j, l) = 0._wp end if end do @@ -3954,7 +3953,7 @@ contains do j = is1%beg, is1%end do k = is2%beg, is2%end do l = is3%beg, is3%end - if (i .eq. E_idx .or. i .ge. chemxb) then + if (i == E_idx .or. i >= chemxb) then flux_src_vf(i)%sf(l, k, j) = 0._wp end if end do From 1f126d665745120c1436c444ca6f24ff246033b0 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 16 Jun 2025 10:40:54 -0400 Subject: [PATCH 15/29] Small Changes V2 --- src/pre_process/include/1dHardcodedIC.fpp | 5 +++-- src/pre_process/include/2dHardcodedIC.fpp | 2 ++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/src/pre_process/include/1dHardcodedIC.fpp b/src/pre_process/include/1dHardcodedIC.fpp index 212022b9ea..eece439b0d 100644 --- a/src/pre_process/include/1dHardcodedIC.fpp +++ b/src/pre_process/include/1dHardcodedIC.fpp @@ -1,12 +1,13 @@ #:def Hardcoded1DVariables() - -! Place any declaration of intermediate variables here + ! Place any declaration of intermediate variables here #:enddef #:def Hardcoded1D() select case (patch_icpp(patch_id)%hcid) + case(100) + ! Put your variable assignments here 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/pre_process/include/2dHardcodedIC.fpp b/src/pre_process/include/2dHardcodedIC.fpp index 950f45f23e..e4bf547999 100644 --- a/src/pre_process/include/2dHardcodedIC.fpp +++ b/src/pre_process/include/2dHardcodedIC.fpp @@ -5,6 +5,8 @@ real(wp) :: rhoH, rhoL, pRef, pInt, h, lam, wl, amp, intH, intL, alph real(wp) :: factor + eps = 1e-9_wp + #:enddef #:def Hardcoded2D() From 8b63895c2596742b17062e30a65558c9a4125314 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 16 Jun 2025 10:42:11 -0400 Subject: [PATCH 16/29] ... --- src/pre_process/include/1dHardcodedIC.fpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pre_process/include/1dHardcodedIC.fpp b/src/pre_process/include/1dHardcodedIC.fpp index eece439b0d..01e9a4d565 100644 --- a/src/pre_process/include/1dHardcodedIC.fpp +++ b/src/pre_process/include/1dHardcodedIC.fpp @@ -6,7 +6,7 @@ #:def Hardcoded1D() select case (patch_icpp(patch_id)%hcid) - case(100) + case (100) ! Put your variable assignments here case default call s_int_to_str(patch_id, iStr) From b7ff1db86fddf71a43d9d035b9a313c015bbac59 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 16 Jun 2025 10:48:48 -0400 Subject: [PATCH 17/29] Spelling --- src/common/m_chemistry.fpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index bde5ddbbf6..15c0d0e90e 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -151,7 +151,7 @@ contains real(wp), dimension(num_species) :: Mass_Diffu_Flux 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) :: lamda_L, lamda_R, lamda_Cell, dT_dxi, grid_spacing + real(wp) :: lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing integer :: x, y, z, i, n, eqn integer, dimension(3) :: offsets @@ -216,8 +216,8 @@ contains call get_species_mass_diffusivities_mixavg(P_L, T_L, Ys_L, mass_diffusivities_mixavg1) call get_species_mass_diffusivities_mixavg(P_R, T_R, Ys_R, mass_diffusivities_mixavg2) - call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lamda_L) - call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lamda_R) + call get_mixture_thermal_conductivity_mixavg(T_L, Ys_L, lambda_L) + call get_mixture_thermal_conductivity_mixavg(T_R, Ys_R, lambda_R) call get_species_enthalpies_rt(T_L, h_l) call get_species_enthalpies_rt(T_R, h_r) @@ -240,7 +240,7 @@ contains 2.0_wp*(1.0_wp - Xs_cell(i - chemxb + 1))/(1.0_wp - Ys_cell(i - chemxb + 1)) end do - lamda_Cell = 0.5_wp*(lamda_R + lamda_L) + lambda_Cell = 0.5_wp*(lambda_R + lambda_L) ! Calculate mass diffusion fluxes rho_Vic = 0.0_wp @@ -262,7 +262,7 @@ contains end do ! Add thermal conduction contribution - Mass_Diffu_Energy = lamda_Cell*dT_dxi + Mass_Diffu_Energy + Mass_Diffu_Energy = lambda_Cell*dT_dxi + Mass_Diffu_Energy ! Update flux arrays flux_src_vf(E_idx)%sf(x, y, z) = flux_src_vf(E_idx)%sf(x, y, z) - Mass_Diffu_Energy From 98980bda7e075ce2e179c4120db38294ea366d35 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sat, 21 Jun 2025 13:38:43 -0400 Subject: [PATCH 18/29] Refactoring and Deallocation --- examples/1D_MultiComponent_Diffusion/case.py | 90 +++++++++ .../1D_MultiComponent_Diffusion/grigri.yaml | 108 +++++++++++ src/common/m_chemistry.fpp | 15 +- src/simulation/m_rhs.fpp | 4 + src/simulation/m_riemann_solvers.fpp | 12 +- tests/A745163D/golden-metadata.txt | 182 ++++++++++++++++++ tests/A745163D/golden.txt | 32 +++ toolchain/mfc/test/case.py | 16 ++ toolchain/mfc/test/cases.py | 5 + 9 files changed, 454 insertions(+), 10 deletions(-) create mode 100644 examples/1D_MultiComponent_Diffusion/case.py create mode 100644 examples/1D_MultiComponent_Diffusion/grigri.yaml create mode 100644 tests/A745163D/golden-metadata.txt create mode 100644 tests/A745163D/golden.txt diff --git a/examples/1D_MultiComponent_Diffusion/case.py b/examples/1D_MultiComponent_Diffusion/case.py new file mode 100644 index 0000000000..4754246108 --- /dev/null +++ b/examples/1D_MultiComponent_Diffusion/case.py @@ -0,0 +1,90 @@ +#!/usr/bin/env python3 + +# References: +# + DOI: 10.2514/6.2020-1751: IV.B. Multi-component diffusion + +import json +import argparse +import math + +import cantera as ct + +parser = argparse.ArgumentParser( + prog="1D_MultiComponent_Diffusion", + formatter_class=argparse.ArgumentDefaultsHelpFormatter) + +parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", + help="MFC's toolchain's internal state.") +parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", + help="Disable chemistry.") + +args = parser.parse_args() + +ctfile = 'grigri.yaml' + +L = 0.05 +Nx = 100 +dx = L / Nx +dt = 0.3e-6 +Tend = 0.05 + +NT = int(Tend / dt) +SAVE_COUNT = 2000 +NS = 2000 +case = { + 'run_time_info' : 'T', + 'x_domain%beg' : 0, + 'x_domain%end' : +L, + 'm' : Nx, + 'n' : 0, + 'p' : 0, + 'dt' : float(dt), + 't_step_start' : 0, + 't_step_stop' : NT, + 't_step_save' : NS, + 't_step_print' : NS, + 'parallel_io' : 'F', + 'model_eqns' : 2, + 'num_fluids' : 1, + 'num_patches' : 1, + 'mpp_lim' : 'F', + 'mixture_err' : 'F', + 'time_stepper' : 3, + 'weno_order' : 5, + 'weno_eps' : 1E-16, + 'weno_avg' : 'F', + 'mapped_weno' : 'T', + 'mp_weno' : 'T', + 'riemann_solver' : 2, + 'wave_speeds' : 2, + 'avg_state' : 1, + 'bc_x%beg' :-1, + 'bc_x%end' :-1, + 'chemistry' : 'T' if not args.chemistry else 'T', + 'chem_params%diffusion' : 'T', + 'chem_params%reactions' : 'F', + 'format' : 1, + 'precision' : 2, + 'prim_vars_wrt' : 'T', + 'patch_icpp(1)%geometry' : 1, + 'patch_icpp(1)%x_centroid' : L/2, + 'patch_icpp(1)%length_x' : L, + 'patch_icpp(1)%vel(1)' : '0', + 'patch_icpp(1)%pres' : 1.01325e5, + 'patch_icpp(1)%alpha(1)' : 1, + 'patch_icpp(1)%Y(1)' : '(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142', + 'patch_icpp(1)%Y(2)' : '(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1', + 'patch_icpp(1)%Y(3)' : '(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0', + 'patch_icpp(1)%Y(4)' : '(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758', + 'patch_icpp(1)%alpha_rho(1)' : '1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))', + + 'fluid_pp(1)%gamma' : 1.0E+00/(1.9326E+00-1.0E+00), + 'fluid_pp(1)%pi_inf' : 0, + 'cantera_file' : ctfile, +} + +if args.chemistry: + for i in range(4): + case[f'chem_wrt_Y({i + 1})'] = 'T' +if __name__ == '__main__': + print(json.dumps(case)) diff --git a/examples/1D_MultiComponent_Diffusion/grigri.yaml b/examples/1D_MultiComponent_Diffusion/grigri.yaml new file mode 100644 index 0000000000..177cd323b5 --- /dev/null +++ b/examples/1D_MultiComponent_Diffusion/grigri.yaml @@ -0,0 +1,108 @@ +description: |- + GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format + See README30 file at anonymous FTP site unix.sri.com, directory gri; + WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or + through http://www.gri.org , under 'Basic Research', + for additional information, contacts, and disclaimer + + Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html + +generator: ck2yaml +input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] +cantera-version: 2.5.0 +date: Wed, 11 Dec 2019 16:59:02 -0500 + +units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gri30 + thermo: ideal-gas + elements: [O, H, C, N] + species: [O2, H2O, CH4, N2] + kinetics: gas + transport: mixture-averaged + state: {T: 300.0, P: 1 atm} + +species: +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, + -1088.45772, 5.45323129] + note: TPIS89 + transport: + model: gas + geometry: linear + well-depth: 107.4 + diameter: 3.458 + polarizability: 1.6 + rotational-relaxation: 3.8 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, + -3.02937267e+04, -0.849032208] + - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, + -3.00042971e+04, 4.9667701] + note: L8/89 + transport: + model: gas + geometry: nonlinear + well-depth: 572.4 + diameter: 2.605 + dipole: 1.844 + rotational-relaxation: 4.0 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 3500.0] + data: + - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, + -1.02466476e+04, -4.64130376] + - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, + -9468.34459, 18.437318] + note: L8/88 + transport: + model: gas + geometry: nonlinear + well-depth: 141.4 + diameter: 3.746 + polarizability: 2.6 + rotational-relaxation: 13.0 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, + -1020.8999, 3.950372] + - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, + -922.7977, 5.980528] + note: '121286' + transport: + model: gas + geometry: linear + well-depth: 97.53 + diameter: 3.621 + polarizability: 1.76 + rotational-relaxation: 4.0 + +reactions: +- equation: CH4 <=> CH4 # Reaction 1 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: N2 <=> N2 # Reaction 2 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: H2O <=> H2O # Reaction 3 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} +- equation: O2 <=> O2 # Reaction 4 + rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} \ No newline at end of file diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index 15c0d0e90e..6a42fcff1e 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -12,7 +12,8 @@ module m_chemistry num_species, molecular_weights, get_temperature, get_net_production_rates, & get_mole_fractions, get_species_binary_mass_diffusivities, & get_species_mass_diffusivities_mixavg, gas_constant, get_mixture_molecular_weight, & - get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt + get_mixture_energy_mass, get_mixture_thermal_conductivity_mixavg, get_species_enthalpies_rt, & + get_mixture_viscosity_mixavg use m_global_parameters @@ -25,6 +26,18 @@ module m_chemistry !$acc declare create(offsets) contains + subroutine compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L, Re_R) + + real(wp), intent(inout) :: T_L, T_R, Re_L, Re_R + real(wp), dimension(num_species), intent(inout) :: Ys_R, Ys_L + + call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L) + call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R) + Re_L = 1.0_wp/Re_L + Re_R = 1.0_wp/Re_R + + end subroutine compute_viscosity_and_inversion + subroutine s_compute_q_T_sf(q_T_sf, q_cons_vf, bounds) ! Initialize the temperature field at the start of the simulation to diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 070c2997a2..83645bf409 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -1984,6 +1984,10 @@ contains end do end if + if (chem_params%diffusion .and. .not. viscous) + @:DEALLOCATE(flux_src_n(i)%vf(E_idx)%sf) + end if + if (riemann_solver == 1 .or. riemann_solver == 4) then do l = adv_idx%beg + 1, adv_idx%end @:DEALLOCATE(flux_src_n(i)%vf(l)%sf) diff --git a/src/simulation/m_riemann_solvers.fpp b/src/simulation/m_riemann_solvers.fpp index 168d71f0d1..06f8083ea0 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -47,7 +47,7 @@ module m_riemann_solvers gas_constant, get_mixture_molecular_weight, & get_mixture_specific_heat_cv_mass, get_mixture_energy_mass, & get_species_specific_heats_r, get_species_enthalpies_rt, & - get_mixture_specific_heat_cp_mass, get_mixture_viscosity_mixavg + get_mixture_specific_heat_cp_mass implicit none @@ -677,10 +677,7 @@ contains if (viscous) then if (chemistry) then - call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) - call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) - Re_L(1) = 1.0_wp/Re_L(1) - Re_R(1) = 1.0_wp/Re_R(1) + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) end if !$acc loop seq do i = 1, 2 @@ -2692,10 +2689,7 @@ contains if (viscous) then if (chemistry) then - call get_mixture_viscosity_mixavg(T_L, Ys_L, Re_L(1)) - call get_mixture_viscosity_mixavg(T_R, Ys_R, Re_R(1)) - Re_L(1) = 1.0_wp/Re_L(1) - Re_R(1) = 1.0_wp/Re_R(1) + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) end if !$acc loop seq do i = 1, 2 diff --git a/tests/A745163D/golden-metadata.txt b/tests/A745163D/golden-metadata.txt new file mode 100644 index 0000000000..431f89c6ca --- /dev/null +++ b/tests/A745163D/golden-metadata.txt @@ -0,0 +1,182 @@ +This file was created on 2025-06-21 13:17:12.223683. + +mfc.sh: + + Invocation: test -o MultiComponent_Diffusion --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 59ca1c7cfb150df77a391ade801c25e44deec67c on Diffusion (dirty) + +pre_process: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +post_process: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Release + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 39 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 20 + On-line CPU(s) list: 0-19 + Vendor ID: GenuineIntel + Model name: 12th Gen Intel(R) Core(TM) i7-12700H + CPU family: 6 + Model: 154 + Thread(s) per core: 2 + Core(s) per socket: 10 + Socket(s): 1 + Stepping: 3 + BogoMIPS: 5375.99 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves avx_vnni umip waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize flush_l1d arch_capabilities + Virtualization: VT-x + Hypervisor vendor: Microsoft + Virtualization type: full + L1d cache: 480 KiB (10 instances) + L1i cache: 320 KiB (10 instances) + L2 cache: 12.5 MiB (10 instances) + L3 cache: 24 MiB (1 instance) + Vulnerability Gather data sampling: Not affected + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Not affected + Vulnerability Reg file data sampling: Mitigation; Clear Register File + Vulnerability Retbleed: Mitigation; Enhanced IBRS + Vulnerability Spec rstack overflow: Not affected + Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp + Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization + Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S + Vulnerability Srbds: Not affected + Vulnerability Tsx async abort: Not affected + diff --git a/tests/A745163D/golden.txt b/tests/A745163D/golden.txt new file mode 100644 index 0000000000..d252ca5093 --- /dev/null +++ b/tests/A745163D/golden.txt @@ -0,0 +1,32 @@ +D/cons.1.00.000000.dat 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 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self.params.get("MultiComponent_Diffusion", 'F') == 'T': + input_chemistry_diffusion(self) + mfc_script = ".\\mfc.bat" if os.name == 'nt' else "./mfc.sh" target_names = [ get_target(t).name for t in targets ] @@ -382,3 +385,16 @@ def copy_input_lagrange(path_example_input, path_test): os.mkdir(folder_path_dest) shutil.copyfile(file_path_src, fite_path_dest) + +def input_chemistry_diffusion(self): + if "MultiComponent_Diffusion" in self.trace: + copy_input_lagrange(f'/1D_MultiComponent_Diffusion',f'{self.get_dirpath()}') + +def create_input_diffusion(path_test): + folder_path_lagrange = path_test + file_path_lagrange = folder_path_lagrange + '/grigri.yaml' + +def copy_input_diffusion(path_example_input, path_test): + folder_path_dest = path_test + fite_path_dest = folder_path_dest + 'grigri.yaml' + file_path_src = common.MFC_EXAMPLE_DIRPATH + path_example_input + '/grigri.yaml' diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 77659d7da6..6ae3af337b 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -1007,6 +1007,11 @@ def chemistry_cases(): }, override_tol=1 )) + cases.append(define_case_f( + f'1D -> Chemistry -> MultiComponent_Diffusion ', + 'examples/1D_MultiComponent_Diffusion', + mods=common_mods + )) foreach_dimension() From 2cd25d3d38c31b55eb91f4fa95a92d2dd6527181 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sat, 21 Jun 2025 13:44:04 -0400 Subject: [PATCH 19/29] Small Stuff --- src/simulation/m_rhs.fpp | 2 +- tests/A745163D/golden-metadata.txt | 22 +++++++++++----------- tests/A745163D/golden.txt | 2 +- toolchain/mfc/test/case.py | 6 +++--- 4 files changed, 16 insertions(+), 16 deletions(-) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index 4359375ac7..3c40af2c73 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -1984,7 +1984,7 @@ contains end do end if - if (chem_params%diffusion .and. .not. viscous) + if (chem_params%diffusion .and. .not. viscous) then @:DEALLOCATE(flux_src_n(i)%vf(E_idx)%sf) end if diff --git a/tests/A745163D/golden-metadata.txt b/tests/A745163D/golden-metadata.txt index 431f89c6ca..72594c2188 100644 --- a/tests/A745163D/golden-metadata.txt +++ b/tests/A745163D/golden-metadata.txt @@ -1,10 +1,10 @@ -This file was created on 2025-06-21 13:17:12.223683. +This file was created on 2025-06-21 13:43:11.600883. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 59ca1c7cfb150df77a391ade801c25e44deec67c on Diffusion (dirty) + Git: 31ec1aaeaf61504f191a1a10fd3553438c16e03d on Diffusion (dirty) pre_process: @@ -39,7 +39,7 @@ pre_process: OMPI_CXX : OMPI_FC : -syscheck: +simulation: CMake Configuration: @@ -49,9 +49,9 @@ syscheck: Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) PRE_PROCESS : OFF - SIMULATION : OFF + SIMULATION : ON POST_PROCESS : OFF - SYSCHECK : ON + SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF @@ -72,7 +72,7 @@ syscheck: OMPI_CXX : OMPI_FC : -simulation: +post_process: CMake Configuration: @@ -82,8 +82,8 @@ simulation: Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF @@ -105,7 +105,7 @@ simulation: OMPI_CXX : OMPI_FC : -post_process: +syscheck: CMake Configuration: @@ -116,8 +116,8 @@ post_process: PRE_PROCESS : OFF SIMULATION : OFF - POST_PROCESS : ON - SYSCHECK : OFF + POST_PROCESS : OFF + SYSCHECK : ON DOCUMENTATION : OFF ALL : OFF diff --git a/tests/A745163D/golden.txt b/tests/A745163D/golden.txt index d252ca5093..094ac8a0fa 100644 --- a/tests/A745163D/golden.txt +++ b/tests/A745163D/golden.txt @@ -29,4 +29,4 @@ D/prim.6.00.000050.dat 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 D/prim.7.00.000000.dat 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 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0.59100001177977 0.59100001171046 0.59100001169932 0.59100001169767 0.59100001169744 0.59100001169742 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 diff --git a/toolchain/mfc/test/case.py b/toolchain/mfc/test/case.py index 3b0e75a3b1..be646b113b 100644 --- a/toolchain/mfc/test/case.py +++ b/toolchain/mfc/test/case.py @@ -388,11 +388,11 @@ def copy_input_lagrange(path_example_input, path_test): def input_chemistry_diffusion(self): if "MultiComponent_Diffusion" in self.trace: - copy_input_lagrange(f'/1D_MultiComponent_Diffusion',f'{self.get_dirpath()}') + copy_input_diffusion(f'/1D_MultiComponent_Diffusion',f'{self.get_dirpath()}') def create_input_diffusion(path_test): - folder_path_lagrange = path_test - file_path_lagrange = folder_path_lagrange + '/grigri.yaml' + folder_path_diffusion = path_test + file_path_diffusion = folder_path_diffusion + '/grigri.yaml' def copy_input_diffusion(path_example_input, path_test): folder_path_dest = path_test From 6cc8fec85954bbbde2f5a6a7dedc6e5d6506fe3b Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sat, 21 Jun 2025 13:45:41 -0400 Subject: [PATCH 20/29] Small Changes --- examples/1D_MultiComponent_Diffusion/case.py | 128 +++++++++---------- 1 file changed, 61 insertions(+), 67 deletions(-) diff --git a/examples/1D_MultiComponent_Diffusion/case.py b/examples/1D_MultiComponent_Diffusion/case.py index 4754246108..44cd550935 100644 --- a/examples/1D_MultiComponent_Diffusion/case.py +++ b/examples/1D_MultiComponent_Diffusion/case.py @@ -1,5 +1,4 @@ -#!/usr/bin/env python3 - +#!/usr/bin/env python3 # References: # + DOI: 10.2514/6.2020-1751: IV.B. Multi-component diffusion @@ -9,82 +8,77 @@ import cantera as ct -parser = argparse.ArgumentParser( - prog="1D_MultiComponent_Diffusion", - formatter_class=argparse.ArgumentDefaultsHelpFormatter) +parser = argparse.ArgumentParser(prog="1D_MultiComponent_Diffusion", formatter_class=argparse.ArgumentDefaultsHelpFormatter) -parser.add_argument("--mfc", type=json.loads, default='{}', metavar="DICT", - help="MFC's toolchain's internal state.") -parser.add_argument("--no-chem", dest='chemistry', default=True, action="store_false", - help="Disable chemistry.") +parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC's toolchain's internal state.") +parser.add_argument("--no-chem", dest="chemistry", default=True, action="store_false", help="Disable chemistry.") args = parser.parse_args() -ctfile = 'grigri.yaml' +ctfile = "grigri.yaml" -L = 0.05 -Nx = 100 -dx = L / Nx -dt = 0.3e-6 +L = 0.05 +Nx = 100 +dx = L / Nx +dt = 0.3e-6 Tend = 0.05 -NT = int(Tend / dt) +NT = int(Tend / dt) SAVE_COUNT = 2000 -NS = 2000 +NS = 2000 case = { - 'run_time_info' : 'T', - 'x_domain%beg' : 0, - 'x_domain%end' : +L, - 'm' : Nx, - 'n' : 0, - 'p' : 0, - 'dt' : float(dt), - 't_step_start' : 0, - 't_step_stop' : NT, - 't_step_save' : NS, - 't_step_print' : NS, - 'parallel_io' : 'F', - 'model_eqns' : 2, - 'num_fluids' : 1, - 'num_patches' : 1, - 'mpp_lim' : 'F', - 'mixture_err' : 'F', - 'time_stepper' : 3, - 'weno_order' : 5, - 'weno_eps' : 1E-16, - 'weno_avg' : 'F', - 'mapped_weno' : 'T', - 'mp_weno' : 'T', - 'riemann_solver' : 2, - 'wave_speeds' : 2, - 'avg_state' : 1, - 'bc_x%beg' :-1, - 'bc_x%end' :-1, - 'chemistry' : 'T' if not args.chemistry else 'T', - 'chem_params%diffusion' : 'T', - 'chem_params%reactions' : 'F', - 'format' : 1, - 'precision' : 2, - 'prim_vars_wrt' : 'T', - 'patch_icpp(1)%geometry' : 1, - 'patch_icpp(1)%x_centroid' : L/2, - 'patch_icpp(1)%length_x' : L, - 'patch_icpp(1)%vel(1)' : '0', - 'patch_icpp(1)%pres' : 1.01325e5, - 'patch_icpp(1)%alpha(1)' : 1, - 'patch_icpp(1)%Y(1)' : '(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142', - 'patch_icpp(1)%Y(2)' : '(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1', - 'patch_icpp(1)%Y(3)' : '(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0', - 'patch_icpp(1)%Y(4)' : '(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758', - 'patch_icpp(1)%alpha_rho(1)' : '1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))', - - 'fluid_pp(1)%gamma' : 1.0E+00/(1.9326E+00-1.0E+00), - 'fluid_pp(1)%pi_inf' : 0, - 'cantera_file' : ctfile, + "run_time_info": "T", + "x_domain%beg": 0, + "x_domain%end": +L, + "m": Nx, + "n": 0, + "p": 0, + "dt": float(dt), + "t_step_start": 0, + "t_step_stop": NT, + "t_step_save": NS, + "t_step_print": NS, + "parallel_io": "F", + "model_eqns": 2, + "num_fluids": 1, + "num_patches": 1, + "mpp_lim": "F", + "mixture_err": "F", + "time_stepper": 3, + "weno_order": 5, + "weno_eps": 1e-16, + "weno_avg": "F", + "mapped_weno": "T", + "mp_weno": "T", + "riemann_solver": 2, + "wave_speeds": 2, + "avg_state": 1, + "bc_x%beg": -1, + "bc_x%end": -1, + "chemistry": "T" if not args.chemistry else "T", + "chem_params%diffusion": "T", + "chem_params%reactions": "F", + "format": 1, + "precision": 2, + "prim_vars_wrt": "T", + "patch_icpp(1)%geometry": 1, + "patch_icpp(1)%x_centroid": L / 2, + "patch_icpp(1)%length_x": L, + "patch_icpp(1)%vel(1)": "0", + "patch_icpp(1)%pres": 1.01325e5, + "patch_icpp(1)%alpha(1)": 1, + "patch_icpp(1)%Y(1)": "(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142", + "patch_icpp(1)%Y(2)": "(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1", + "patch_icpp(1)%Y(3)": "(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0", + "patch_icpp(1)%Y(4)": "(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758", + "patch_icpp(1)%alpha_rho(1)": "1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))", + "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), + "fluid_pp(1)%pi_inf": 0, + "cantera_file": ctfile, } if args.chemistry: for i in range(4): - case[f'chem_wrt_Y({i + 1})'] = 'T' -if __name__ == '__main__': + case[f"chem_wrt_Y({i + 1})"] = "T" +if __name__ == "__main__": print(json.dumps(case)) From 118633527c375a7827f49d10bd91a9033731e471 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sat, 21 Jun 2025 16:19:03 -0400 Subject: [PATCH 21/29] Chem ToolChain --- examples/1D_MultiComponent_Diffusion/case.py | 2 +- .../{ => input}/grigri.yaml | 0 examples/1D_reactive_shocktube/case.py | 22 +++++++++++-------- toolchain/mfc/test/case.py | 10 +++------ 4 files changed, 17 insertions(+), 17 deletions(-) rename examples/1D_MultiComponent_Diffusion/{ => input}/grigri.yaml (100%) diff --git a/examples/1D_MultiComponent_Diffusion/case.py b/examples/1D_MultiComponent_Diffusion/case.py index 44cd550935..3690ccb608 100644 --- a/examples/1D_MultiComponent_Diffusion/case.py +++ b/examples/1D_MultiComponent_Diffusion/case.py @@ -15,7 +15,7 @@ args = parser.parse_args() -ctfile = "grigri.yaml" +ctfile = "input/grigri.yaml" L = 0.05 Nx = 100 diff --git a/examples/1D_MultiComponent_Diffusion/grigri.yaml b/examples/1D_MultiComponent_Diffusion/input/grigri.yaml similarity index 100% rename from examples/1D_MultiComponent_Diffusion/grigri.yaml rename to examples/1D_MultiComponent_Diffusion/input/grigri.yaml diff --git a/examples/1D_reactive_shocktube/case.py b/examples/1D_reactive_shocktube/case.py index 8a8edce66d..cb33127e64 100644 --- a/examples/1D_reactive_shocktube/case.py +++ b/examples/1D_reactive_shocktube/case.py @@ -37,7 +37,7 @@ u_r = -487.34 L = 0.12 -Nx = 400 * args.scale +Nx = 100 * args.scale dx = L / Nx dt = dx / abs(u_r) * 0.02 Tend = 230e-6 @@ -50,16 +50,20 @@ # Logistics "run_time_info": "T", # Computational Domain Parameters - "x_domain%beg": 0, - "x_domain%end": L, + "x_domain%beg": -L/2, + "x_domain%end": L/2, + "stretch_x": "T", + "a_x": 20, + "x_a":- L/8, + "x_b": L/8, "m": Nx, "n": 0, "p": 0, "dt": float(dt), "t_step_start": 0, - "t_step_stop": NT, - "t_step_save": NS, - "t_step_print": NS, + "t_step_stop": 1, + "t_step_save": 1, + "t_step_print": 1, "parallel_io": "F" if args.mfc.get("mpi", True) else "F", # Simulation Algorithm Parameters "model_eqns": 2, @@ -89,14 +93,14 @@ "prim_vars_wrt": "T", "chem_wrt_T": "T", "patch_icpp(1)%geometry": 1, - "patch_icpp(1)%x_centroid": L / 4, - "patch_icpp(1)%length_x": L / 2, + "patch_icpp(1)%x_centroid": L/4, + "patch_icpp(1)%length_x": L/2 , "patch_icpp(1)%vel(1)": u_l, "patch_icpp(1)%pres": sol_L.P, "patch_icpp(1)%alpha(1)": 1, "patch_icpp(1)%alpha_rho(1)": sol_L.density, "patch_icpp(2)%geometry": 1, - "patch_icpp(2)%x_centroid": 3 * L / 4, + "patch_icpp(2)%x_centroid": - L / 4, "patch_icpp(2)%length_x": L / 2, "patch_icpp(2)%vel(1)": u_r, "patch_icpp(2)%pres": sol_R.P, diff --git a/toolchain/mfc/test/case.py b/toolchain/mfc/test/case.py index be646b113b..3825bc974a 100644 --- a/toolchain/mfc/test/case.py +++ b/toolchain/mfc/test/case.py @@ -390,11 +390,7 @@ def input_chemistry_diffusion(self): if "MultiComponent_Diffusion" in self.trace: copy_input_diffusion(f'/1D_MultiComponent_Diffusion',f'{self.get_dirpath()}') -def create_input_diffusion(path_test): - folder_path_diffusion = path_test - file_path_diffusion = folder_path_diffusion + '/grigri.yaml' - def copy_input_diffusion(path_example_input, path_test): - folder_path_dest = path_test - fite_path_dest = folder_path_dest + 'grigri.yaml' - file_path_src = common.MFC_EXAMPLE_DIRPATH + path_example_input + '/grigri.yaml' + folder_path_dest = path_test + '/input/' + file_path_dest = folder_path_dest + 'grigri.yaml' + file_path_src = common.MFC_EXAMPLE_DIRPATH + path_example_input + '/input/grigri.yaml' From 2ccbc6dccae0b2424bb2d0e06ab46b5b99a3c93f Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sat, 21 Jun 2025 16:36:51 -0400 Subject: [PATCH 22/29] ... --- examples/1D_MultiComponent_Diffusion/case.py | 4 +- .../input/grigri.yaml | 108 ------------------ examples/1D_reactive_shocktube/case.py | 18 +-- tests/A745163D/golden-metadata.txt | 28 ++--- tests/A745163D/golden.txt | 2 +- 5 files changed, 26 insertions(+), 134 deletions(-) delete mode 100644 examples/1D_MultiComponent_Diffusion/input/grigri.yaml diff --git a/examples/1D_MultiComponent_Diffusion/case.py b/examples/1D_MultiComponent_Diffusion/case.py index 3690ccb608..3f102300be 100644 --- a/examples/1D_MultiComponent_Diffusion/case.py +++ b/examples/1D_MultiComponent_Diffusion/case.py @@ -1,4 +1,4 @@ -#!/usr/bin/env python3 +#!/usr/bin/env python3 # References: # + DOI: 10.2514/6.2020-1751: IV.B. Multi-component diffusion @@ -15,7 +15,7 @@ args = parser.parse_args() -ctfile = "input/grigri.yaml" +ctfile = "input/grigri.dat" L = 0.05 Nx = 100 diff --git a/examples/1D_MultiComponent_Diffusion/input/grigri.yaml b/examples/1D_MultiComponent_Diffusion/input/grigri.yaml deleted file mode 100644 index 177cd323b5..0000000000 --- a/examples/1D_MultiComponent_Diffusion/input/grigri.yaml +++ /dev/null @@ -1,108 +0,0 @@ -description: |- - GRI-Mech Version 3.0 7/30/99 CHEMKIN-II format - See README30 file at anonymous FTP site unix.sri.com, directory gri; - WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or - through http://www.gri.org , under 'Basic Research', - for additional information, contacts, and disclaimer - - Updated webpage at http://combustion.berkeley.edu/gri-mech/version30/text30.html - -generator: ck2yaml -input-files: [gri30.inp, gri30_thermo.dat, gri30_tran.dat] -cantera-version: 2.5.0 -date: Wed, 11 Dec 2019 16:59:02 -0500 - -units: {length: cm, time: s, quantity: mol, activation-energy: cal/mol} - -phases: -- name: gri30 - thermo: ideal-gas - elements: [O, H, C, N] - species: [O2, H2O, CH4, N2] - kinetics: gas - transport: mixture-averaged - state: {T: 300.0, P: 1 atm} - -species: -- name: O2 - composition: {O: 2} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, - -1063.94356, 3.65767573] - - [3.28253784, 1.48308754e-03, -7.57966669e-07, 2.09470555e-10, -2.16717794e-14, - -1088.45772, 5.45323129] - note: TPIS89 - transport: - model: gas - geometry: linear - well-depth: 107.4 - diameter: 3.458 - polarizability: 1.6 - rotational-relaxation: 3.8 -- name: H2O - composition: {H: 2, O: 1} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [4.19864056, -2.0364341e-03, 6.52040211e-06, -5.48797062e-09, 1.77197817e-12, - -3.02937267e+04, -0.849032208] - - [3.03399249, 2.17691804e-03, -1.64072518e-07, -9.7041987e-11, 1.68200992e-14, - -3.00042971e+04, 4.9667701] - note: L8/89 - transport: - model: gas - geometry: nonlinear - well-depth: 572.4 - diameter: 2.605 - dipole: 1.844 - rotational-relaxation: 4.0 -- name: CH4 - composition: {C: 1, H: 4} - thermo: - model: NASA7 - temperature-ranges: [200.0, 1000.0, 3500.0] - data: - - [5.14987613, -0.0136709788, 4.91800599e-05, -4.84743026e-08, 1.66693956e-11, - -1.02466476e+04, -4.64130376] - - [0.074851495, 0.0133909467, -5.73285809e-06, 1.22292535e-09, -1.0181523e-13, - -9468.34459, 18.437318] - note: L8/88 - transport: - model: gas - geometry: nonlinear - well-depth: 141.4 - diameter: 3.746 - polarizability: 2.6 - rotational-relaxation: 13.0 -- name: N2 - composition: {N: 2} - thermo: - model: NASA7 - temperature-ranges: [300.0, 1000.0, 5000.0] - data: - - [3.298677, 1.4082404e-03, -3.963222e-06, 5.641515e-09, -2.444854e-12, - -1020.8999, 3.950372] - - [2.92664, 1.4879768e-03, -5.68476e-07, 1.0097038e-10, -6.753351e-15, - -922.7977, 5.980528] - note: '121286' - transport: - model: gas - geometry: linear - well-depth: 97.53 - diameter: 3.621 - polarizability: 1.76 - rotational-relaxation: 4.0 - -reactions: -- equation: CH4 <=> CH4 # Reaction 1 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: N2 <=> N2 # Reaction 2 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: H2O <=> H2O # Reaction 3 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} -- equation: O2 <=> O2 # Reaction 4 - rate-constant: {A: 1.927e+13, b: -0.32, Ea: 0.0} \ No newline at end of file diff --git a/examples/1D_reactive_shocktube/case.py b/examples/1D_reactive_shocktube/case.py index cb33127e64..65fe802767 100644 --- a/examples/1D_reactive_shocktube/case.py +++ b/examples/1D_reactive_shocktube/case.py @@ -50,12 +50,12 @@ # Logistics "run_time_info": "T", # Computational Domain Parameters - "x_domain%beg": -L/2, - "x_domain%end": L/2, - "stretch_x": "T", - "a_x": 20, - "x_a":- L/8, - "x_b": L/8, + "x_domain%beg": -L / 2, + "x_domain%end": L / 2, + "stretch_x": "T", + "a_x": 20, + "x_a": -L / 8, + "x_b": L / 8, "m": Nx, "n": 0, "p": 0, @@ -93,14 +93,14 @@ "prim_vars_wrt": "T", "chem_wrt_T": "T", "patch_icpp(1)%geometry": 1, - "patch_icpp(1)%x_centroid": L/4, - "patch_icpp(1)%length_x": L/2 , + "patch_icpp(1)%x_centroid": L / 4, + "patch_icpp(1)%length_x": L / 2, "patch_icpp(1)%vel(1)": u_l, "patch_icpp(1)%pres": sol_L.P, "patch_icpp(1)%alpha(1)": 1, "patch_icpp(1)%alpha_rho(1)": sol_L.density, "patch_icpp(2)%geometry": 1, - "patch_icpp(2)%x_centroid": - L / 4, + "patch_icpp(2)%x_centroid": -L / 4, "patch_icpp(2)%length_x": L / 2, "patch_icpp(2)%vel(1)": u_r, "patch_icpp(2)%pres": sol_R.P, diff --git a/tests/A745163D/golden-metadata.txt b/tests/A745163D/golden-metadata.txt index 72594c2188..c7152fc85c 100644 --- a/tests/A745163D/golden-metadata.txt +++ b/tests/A745163D/golden-metadata.txt @@ -1,12 +1,12 @@ -This file was created on 2025-06-21 13:43:11.600883. +This file was created on 2025-06-21 16:34:53.069560. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 31ec1aaeaf61504f191a1a10fd3553438c16e03d on Diffusion (dirty) + Git: 6988404f0398a7e414bce9bdfb6f0823ba712858 on Diffusion (dirty) -pre_process: +syscheck: CMake Configuration: @@ -15,10 +15,10 @@ pre_process: C : GNU v14.2.0 (/usr/bin/gcc-14) Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - PRE_PROCESS : ON + PRE_PROCESS : OFF SIMULATION : OFF POST_PROCESS : OFF - SYSCHECK : OFF + SYSCHECK : ON DOCUMENTATION : OFF ALL : OFF @@ -39,7 +39,7 @@ pre_process: OMPI_CXX : OMPI_FC : -simulation: +post_process: CMake Configuration: @@ -49,8 +49,8 @@ simulation: Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF @@ -72,7 +72,7 @@ simulation: OMPI_CXX : OMPI_FC : -post_process: +pre_process: CMake Configuration: @@ -81,9 +81,9 @@ post_process: C : GNU v14.2.0 (/usr/bin/gcc-14) Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - PRE_PROCESS : OFF + PRE_PROCESS : ON SIMULATION : OFF - POST_PROCESS : ON + POST_PROCESS : OFF SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF @@ -105,7 +105,7 @@ post_process: OMPI_CXX : OMPI_FC : -syscheck: +simulation: CMake Configuration: @@ -115,9 +115,9 @@ syscheck: Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) PRE_PROCESS : OFF - SIMULATION : OFF + SIMULATION : ON POST_PROCESS : OFF - SYSCHECK : ON + SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF diff --git a/tests/A745163D/golden.txt b/tests/A745163D/golden.txt index 094ac8a0fa..d252ca5093 100644 --- a/tests/A745163D/golden.txt +++ b/tests/A745163D/golden.txt @@ -29,4 +29,4 @@ D/prim.6.00.000050.dat 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0 D/prim.7.00.000000.dat 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154972 0.21400000154968 0.21400000154939 0.21400000154729 0.21400000153311 0.21400000144482 0.21400000093721 0.21399999824313 0.21399998504572 0.21399992538758 0.21399967658956 0.21399871962609 0.21399532597273 0.2139842345414 0.21395084239484 0.21385829153401 0.2136223096149 0.21306928828681 0.21187951695691 0.20953321328383 0.20530045455074 0.19833469356556 0.18791912020037 0.17385360075945 0.15686371705567 0.13881721789997 0.12253270681452 0.11111447270836 0.10700000077486 0.11111447270836 0.12253270681452 0.13881721789997 0.15686371705567 0.17385360075945 0.18791912020037 0.19833469356556 0.20530045455074 0.20953321328383 0.21187951695691 0.21306928828681 0.2136223096149 0.21385829153401 0.21395084239484 0.2139842345414 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0.59100001217797 0.59100001177977 0.59100001171046 0.59100001169932 0.59100001169767 0.59100001169744 0.59100001169742 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 \ No newline at end of file From 17b91944f46c4cfdca99897ff9b62a2c0089253f Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Sun, 22 Jun 2025 17:04:18 -0400 Subject: [PATCH 23/29] .. --- tests/A745163D/golden-metadata.txt | 136 +---------------------------- 1 file changed, 2 insertions(+), 134 deletions(-) diff --git a/tests/A745163D/golden-metadata.txt b/tests/A745163D/golden-metadata.txt index c7152fc85c..20d7cbb59e 100644 --- a/tests/A745163D/golden-metadata.txt +++ b/tests/A745163D/golden-metadata.txt @@ -1,142 +1,10 @@ -This file was created on 2025-06-21 16:34:53.069560. +This file was created on 2025-06-21 21:24:14.754636. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 6988404f0398a7e414bce9bdfb6f0823ba712858 on Diffusion (dirty) - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -post_process: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : ON - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -simulation: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Git: 2ccbc6dccae0b2424bb2d0e06ab46b5b99a3c93f on Diffusion (clean) CPU: From cf1b9a2530d51c2d7b33e9a0da34ed8f63d56f0b Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 23 Jun 2025 17:05:22 -0400 Subject: [PATCH 24/29] Diffusion Golden File --- examples/1D_MultiComponent_Diffusion/case.py | 84 ----------- tests/54BEE3ED/golden-metadata.txt | 149 +++++++++++++++++++ tests/54BEE3ED/golden.txt | 56 +++++++ tests/D54F258B/golden-metadata.txt | 149 +++++++++++++++++++ tests/D54F258B/golden.txt | 56 +++++++ toolchain/mfc/test/case.py | 12 -- toolchain/mfc/test/cases.py | 22 ++- 7 files changed, 427 insertions(+), 101 deletions(-) delete mode 100644 examples/1D_MultiComponent_Diffusion/case.py create mode 100644 tests/54BEE3ED/golden-metadata.txt create mode 100644 tests/54BEE3ED/golden.txt create mode 100644 tests/D54F258B/golden-metadata.txt create mode 100644 tests/D54F258B/golden.txt diff --git a/examples/1D_MultiComponent_Diffusion/case.py b/examples/1D_MultiComponent_Diffusion/case.py deleted file mode 100644 index 3f102300be..0000000000 --- a/examples/1D_MultiComponent_Diffusion/case.py +++ /dev/null @@ -1,84 +0,0 @@ -#!/usr/bin/env python3 -# References: -# + DOI: 10.2514/6.2020-1751: IV.B. Multi-component diffusion - -import json -import argparse -import math - -import cantera as ct - -parser = argparse.ArgumentParser(prog="1D_MultiComponent_Diffusion", formatter_class=argparse.ArgumentDefaultsHelpFormatter) - -parser.add_argument("--mfc", type=json.loads, default="{}", metavar="DICT", help="MFC's toolchain's internal state.") -parser.add_argument("--no-chem", dest="chemistry", default=True, action="store_false", help="Disable chemistry.") - -args = parser.parse_args() - -ctfile = "input/grigri.dat" - -L = 0.05 -Nx = 100 -dx = L / Nx -dt = 0.3e-6 -Tend = 0.05 - -NT = int(Tend / dt) -SAVE_COUNT = 2000 -NS = 2000 -case = { - "run_time_info": "T", - "x_domain%beg": 0, - "x_domain%end": +L, - "m": Nx, - "n": 0, - "p": 0, - "dt": float(dt), - "t_step_start": 0, - "t_step_stop": NT, - "t_step_save": NS, - "t_step_print": NS, - "parallel_io": "F", - "model_eqns": 2, - "num_fluids": 1, - "num_patches": 1, - "mpp_lim": "F", - "mixture_err": "F", - "time_stepper": 3, - "weno_order": 5, - "weno_eps": 1e-16, - "weno_avg": "F", - "mapped_weno": "T", - "mp_weno": "T", - "riemann_solver": 2, - "wave_speeds": 2, - "avg_state": 1, - "bc_x%beg": -1, - "bc_x%end": -1, - "chemistry": "T" if not args.chemistry else "T", - "chem_params%diffusion": "T", - "chem_params%reactions": "F", - "format": 1, - "precision": 2, - "prim_vars_wrt": "T", - "patch_icpp(1)%geometry": 1, - "patch_icpp(1)%x_centroid": L / 2, - "patch_icpp(1)%length_x": L, - "patch_icpp(1)%vel(1)": "0", - "patch_icpp(1)%pres": 1.01325e5, - "patch_icpp(1)%alpha(1)": 1, - "patch_icpp(1)%Y(1)": "(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142", - "patch_icpp(1)%Y(2)": "(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1", - "patch_icpp(1)%Y(3)": "(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0", - "patch_icpp(1)%Y(4)": "(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758", - "patch_icpp(1)%alpha_rho(1)": "1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))", - "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), - "fluid_pp(1)%pi_inf": 0, - "cantera_file": ctfile, -} - -if args.chemistry: - for i in range(4): - case[f"chem_wrt_Y({i + 1})"] = "T" -if __name__ == "__main__": - print(json.dumps(case)) diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt new file mode 100644 index 0000000000..e18adef48b --- /dev/null +++ b/tests/54BEE3ED/golden-metadata.txt @@ -0,0 +1,149 @@ +This file was created on 2025-06-23 17:04:56.555265. + +mfc.sh: + + Invocation: test -o MultiComponent_Diffusion --generate + Lock: mpi=Yes & gpu=No & debug=Yes & gcov=No & unified=No & single=No + Git: 17b91944f46c4cfdca99897ff9b62a2c0089253f on Diffusion (dirty) + +syscheck: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +simulation: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 39 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 20 + On-line CPU(s) list: 0-19 + Vendor ID: GenuineIntel + Model name: 12th Gen Intel(R) Core(TM) i7-12700H + CPU family: 6 + Model: 154 + Thread(s) per core: 2 + Core(s) per socket: 10 + Socket(s): 1 + Stepping: 3 + BogoMIPS: 5375.99 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves avx_vnni umip waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize flush_l1d arch_capabilities + Virtualization: VT-x + Hypervisor vendor: Microsoft + Virtualization type: full + L1d cache: 480 KiB (10 instances) + L1i cache: 320 KiB (10 instances) + L2 cache: 12.5 MiB (10 instances) + L3 cache: 24 MiB (1 instance) + Vulnerability Gather data sampling: Not affected + Vulnerability Itlb multihit: Not affected + Vulnerability L1tf: Not affected + Vulnerability Mds: Not affected + Vulnerability Meltdown: Not affected + Vulnerability Mmio stale data: Not affected + Vulnerability Reg file data sampling: Mitigation; Clear Register File + Vulnerability Retbleed: Mitigation; Enhanced IBRS + Vulnerability Spec rstack overflow: Not affected + Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp + Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization + Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S + Vulnerability Srbds: Not affected + Vulnerability Tsx async abort: Not affected + diff --git a/tests/54BEE3ED/golden.txt b/tests/54BEE3ED/golden.txt new file mode 100644 index 0000000000..5d82a55ac4 --- /dev/null +++ b/tests/54BEE3ED/golden.txt @@ -0,0 +1,56 @@ +D/cons.1.00.000000.dat 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.93961165915728 0.93961165914981 0.93961165880238 0.93961164695625 0.93961135086244 0.93960593183057 0.93953343733609 0.93882674053521 0.93384791079171 0.90917351857949 0.82913595806626 0.67689248018791 0.51442562902733 0.40990471906066 0.37626009638335 0.40990471906066 0.51442562902733 0.67689248018791 0.82913595806626 0.90917351857949 0.93384791079171 0.93882674053521 0.93953343733609 0.93960593183057 0.93961135086244 0.93961164695625 0.93961165880238 0.93961165914981 0.93961165915728 0.9396116591574 0.9396116591574 0.9396116591574 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/home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +syscheck: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +pre_process: + + CMake Configuration: + + CMake v3.28.3 on UchihaMadara + + C : GNU v14.2.0 (/usr/bin/gcc-14) + Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : OFF + + Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp + Doxygen : + + Build Type : Debug + + Configuration Environment: + + CC : /usr/bin/gcc-14 + CXX : /usr/bin/g++-14 + FC : /usr/bin/gfortran-14 + OMPI_CC : + OMPI_CXX : + OMPI_FC : + +CPU: + + CPU Info: + From lscpu + Architecture: x86_64 + CPU op-mode(s): 32-bit, 64-bit + Address sizes: 39 bits physical, 48 bits virtual + Byte Order: Little Endian + CPU(s): 20 + On-line CPU(s) list: 0-19 + Vendor ID: GenuineIntel + Model name: 12th Gen Intel(R) Core(TM) i7-12700H + CPU family: 6 + Model: 154 + Thread(s) per core: 2 + Core(s) per socket: 10 + Socket(s): 1 + Stepping: 3 + BogoMIPS: 5375.99 + Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt 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+ Vulnerability Spec rstack overflow: Not affected + Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp + Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization + Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S + Vulnerability Srbds: Not affected + Vulnerability Tsx async abort: Not affected + diff --git a/tests/D54F258B/golden.txt b/tests/D54F258B/golden.txt new file mode 100644 index 0000000000..d1e8b0b96e --- /dev/null +++ b/tests/D54F258B/golden.txt @@ -0,0 +1,56 @@ +D/cons.1.00.000000.dat 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.93961165915728 0.93961165914981 0.93961165880238 0.93961164695625 0.93961135086244 0.93960593183057 0.93953343733609 0.93882674053521 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".\\mfc.bat" if os.name == 'nt' else "./mfc.sh" target_names = [ get_target(t).name for t in targets ] @@ -385,12 +382,3 @@ def copy_input_lagrange(path_example_input, path_test): os.mkdir(folder_path_dest) shutil.copyfile(file_path_src, fite_path_dest) - -def input_chemistry_diffusion(self): - if "MultiComponent_Diffusion" in self.trace: - copy_input_diffusion(f'/1D_MultiComponent_Diffusion',f'{self.get_dirpath()}') - -def copy_input_diffusion(path_example_input, path_test): - folder_path_dest = path_test + '/input/' - file_path_dest = folder_path_dest + 'grigri.yaml' - file_path_src = common.MFC_EXAMPLE_DIRPATH + path_example_input + '/input/grigri.yaml' diff --git a/toolchain/mfc/test/cases.py b/toolchain/mfc/test/cases.py index 6ae3af337b..bef186e403 100644 --- a/toolchain/mfc/test/cases.py +++ b/toolchain/mfc/test/cases.py @@ -1007,11 +1007,23 @@ def chemistry_cases(): }, override_tol=1 )) - cases.append(define_case_f( - f'1D -> Chemistry -> MultiComponent_Diffusion ', - 'examples/1D_MultiComponent_Diffusion', - mods=common_mods - )) + stack.push(f'1D -> Chemistry -> MultiComponent_Diffusion', {"m": 50, + 'dt': 1e-06, 'num_patches': 1, 'num_fluids': 1, 'x_domain%beg': 0.0, 'x_domain%end': 0.05, + 'num_fluids': 1, 'bc_x%beg': -1, 'bc_x%end': -1, "weno_order": 5,"weno_eps": 1e-16, "weno_avg": "F", + "mapped_weno": "T", "mp_weno": "T",'weno_Re_flux': 'F', "riemann_solver": 2, "wave_speeds": 2, + "avg_state": 1,"chemistry": "T", "chem_params%diffusion": "T","chem_params%reactions": "F", "chem_wrt_T" : "T", + "patch_icpp(1)%geometry": 1, "patch_icpp(1)%x_centroid": 0.05 / 2, "patch_icpp(1)%length_x": 0.05, + "patch_icpp(1)%vel(1)": "0", "patch_icpp(1)%pres": 1.01325e5, "patch_icpp(1)%alpha(1)": 1, + "patch_icpp(1)%Y(1)": "(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142", + "patch_icpp(1)%Y(2)": "(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1", + "patch_icpp(1)%Y(3)": "(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0", + "patch_icpp(1)%Y(4)": "(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758", + "patch_icpp(1)%alpha_rho(1)": "1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))", + "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 400, 't_step_save': 400 + }) + cases.append(define_case_d(stack, '', {})) + + stack.pop() foreach_dimension() From 61734eff67d0d38aafc2d0862fe158e7e554b36e Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 23 Jun 2025 17:07:35 -0400 Subject: [PATCH 25/29] Remove Stuff --- tests/A745163D/golden-metadata.txt | 50 ------------------------------ tests/A745163D/golden.txt | 32 ------------------- 2 files changed, 82 deletions(-) delete mode 100644 tests/A745163D/golden-metadata.txt delete mode 100644 tests/A745163D/golden.txt diff --git a/tests/A745163D/golden-metadata.txt b/tests/A745163D/golden-metadata.txt deleted file mode 100644 index 20d7cbb59e..0000000000 --- a/tests/A745163D/golden-metadata.txt +++ /dev/null @@ -1,50 +0,0 @@ -This file was created on 2025-06-21 21:24:14.754636. - -mfc.sh: - - Invocation: test -o MultiComponent_Diffusion --generate - Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 2ccbc6dccae0b2424bb2d0e06ab46b5b99a3c93f on Diffusion (clean) - -CPU: - - CPU Info: - From lscpu - Architecture: x86_64 - CPU op-mode(s): 32-bit, 64-bit - Address sizes: 39 bits physical, 48 bits virtual - Byte Order: Little Endian - CPU(s): 20 - On-line CPU(s) list: 0-19 - Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i7-12700H - CPU family: 6 - Model: 154 - Thread(s) per core: 2 - Core(s) per socket: 10 - Socket(s): 1 - Stepping: 3 - BogoMIPS: 5375.99 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves avx_vnni umip waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize flush_l1d arch_capabilities - Virtualization: VT-x - Hypervisor vendor: Microsoft - Virtualization type: full - L1d cache: 480 KiB (10 instances) - L1i cache: 320 KiB (10 instances) - L2 cache: 12.5 MiB (10 instances) - L3 cache: 24 MiB (1 instance) - Vulnerability Gather data sampling: Not affected - Vulnerability Itlb multihit: Not affected - Vulnerability L1tf: Not affected - Vulnerability Mds: Not affected - Vulnerability Meltdown: Not affected - Vulnerability Mmio stale data: Not affected - Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Mitigation; Enhanced IBRS - Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp - Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization - Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S - Vulnerability Srbds: Not affected - Vulnerability Tsx async abort: Not affected - diff --git a/tests/A745163D/golden.txt b/tests/A745163D/golden.txt deleted file mode 100644 index d252ca5093..0000000000 --- a/tests/A745163D/golden.txt +++ /dev/null @@ -1,32 +0,0 @@ -D/cons.1.00.000000.dat 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.93961165915734 0.93961165915684 0.93961165915288 0.93961165912395 0.93961165892891 0.93961165771445 0.93961165073221 0.93961161367455 0.93961143214133 0.93961061153159 0.93960718928045 0.93959402635489 0.93954735008907 0.93939483193361 0.93893596409738 0.93766655551522 0.93444579117139 0.92698636241092 0.91134610795856 0.88204089045751 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0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 0.59100001169741 \ No newline at end of file From 68cf1b3554aa25003a3c910a5f383f42f423153d Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 23 Jun 2025 17:14:22 -0400 Subject: [PATCH 26/29] ... --- examples/1D_reactive_shocktube/case.py | 18 ++- tests/54BEE3ED/golden-metadata.txt | 22 ++-- tests/D54F258B/golden-metadata.txt | 149 ------------------------- tests/D54F258B/golden.txt | 56 ---------- 4 files changed, 18 insertions(+), 227 deletions(-) delete mode 100644 tests/D54F258B/golden-metadata.txt delete mode 100644 tests/D54F258B/golden.txt diff --git a/examples/1D_reactive_shocktube/case.py b/examples/1D_reactive_shocktube/case.py index 65fe802767..8a8edce66d 100644 --- a/examples/1D_reactive_shocktube/case.py +++ b/examples/1D_reactive_shocktube/case.py @@ -37,7 +37,7 @@ u_r = -487.34 L = 0.12 -Nx = 100 * args.scale +Nx = 400 * args.scale dx = L / Nx dt = dx / abs(u_r) * 0.02 Tend = 230e-6 @@ -50,20 +50,16 @@ # Logistics "run_time_info": "T", # Computational Domain Parameters - "x_domain%beg": -L / 2, - "x_domain%end": L / 2, - "stretch_x": "T", - "a_x": 20, - "x_a": -L / 8, - "x_b": L / 8, + "x_domain%beg": 0, + "x_domain%end": L, "m": Nx, "n": 0, "p": 0, "dt": float(dt), "t_step_start": 0, - "t_step_stop": 1, - "t_step_save": 1, - "t_step_print": 1, + "t_step_stop": NT, + "t_step_save": NS, + "t_step_print": NS, "parallel_io": "F" if args.mfc.get("mpi", True) else "F", # Simulation Algorithm Parameters "model_eqns": 2, @@ -100,7 +96,7 @@ "patch_icpp(1)%alpha(1)": 1, "patch_icpp(1)%alpha_rho(1)": sol_L.density, "patch_icpp(2)%geometry": 1, - "patch_icpp(2)%x_centroid": -L / 4, + "patch_icpp(2)%x_centroid": 3 * L / 4, "patch_icpp(2)%length_x": L / 2, "patch_icpp(2)%vel(1)": u_r, "patch_icpp(2)%pres": sol_R.P, diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt index e18adef48b..d018b09149 100644 --- a/tests/54BEE3ED/golden-metadata.txt +++ b/tests/54BEE3ED/golden-metadata.txt @@ -1,12 +1,12 @@ -This file was created on 2025-06-23 17:04:56.555265. +This file was created on 2025-06-23 17:13:45.641940. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate Lock: mpi=Yes & gpu=No & debug=Yes & gcov=No & unified=No & single=No - Git: 17b91944f46c4cfdca99897ff9b62a2c0089253f on Diffusion (dirty) + Git: 61734eff67d0d38aafc2d0862fe158e7e554b36e on Diffusion (dirty) -syscheck: +pre_process: CMake Configuration: @@ -15,10 +15,10 @@ syscheck: C : GNU v14.2.0 (/usr/bin/gcc-14) Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - PRE_PROCESS : OFF + PRE_PROCESS : ON SIMULATION : OFF POST_PROCESS : OFF - SYSCHECK : ON + SYSCHECK : OFF DOCUMENTATION : OFF ALL : OFF @@ -39,7 +39,7 @@ syscheck: OMPI_CXX : OMPI_FC : -simulation: +syscheck: CMake Configuration: @@ -49,9 +49,9 @@ simulation: Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) PRE_PROCESS : OFF - SIMULATION : ON + SIMULATION : OFF POST_PROCESS : OFF - SYSCHECK : OFF + SYSCHECK : ON DOCUMENTATION : OFF ALL : OFF @@ -72,7 +72,7 @@ simulation: OMPI_CXX : OMPI_FC : -pre_process: +simulation: CMake Configuration: @@ -81,8 +81,8 @@ pre_process: C : GNU v14.2.0 (/usr/bin/gcc-14) Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - PRE_PROCESS : ON - SIMULATION : OFF + PRE_PROCESS : OFF + SIMULATION : ON POST_PROCESS : OFF SYSCHECK : OFF DOCUMENTATION : OFF diff --git a/tests/D54F258B/golden-metadata.txt b/tests/D54F258B/golden-metadata.txt deleted file mode 100644 index ef94ed1d99..0000000000 --- a/tests/D54F258B/golden-metadata.txt +++ /dev/null @@ -1,149 +0,0 @@ -This file was created on 2025-06-23 16:36:03.250867. - -mfc.sh: - - Invocation: test -o MultiComponent_Diffusion --generate - Lock: mpi=Yes & gpu=No & debug=Yes & gcov=No & unified=No & single=No - Git: 1a664bf02e84691339ef6df226854a7554bd5160 on Mixture_Layer (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Debug - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Debug - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : /home/pain/MFC-Adam/build/venv/bin/fypp - Doxygen : - - Build Type : Debug - - Configuration Environment: - - CC : /usr/bin/gcc-14 - CXX : /usr/bin/g++-14 - FC : /usr/bin/gfortran-14 - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -CPU: - - CPU Info: - From lscpu - Architecture: x86_64 - CPU op-mode(s): 32-bit, 64-bit - Address sizes: 39 bits physical, 48 bits virtual - Byte Order: Little Endian - CPU(s): 20 - On-line CPU(s) list: 0-19 - Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i7-12700H - CPU family: 6 - Model: 154 - Thread(s) per core: 2 - Core(s) per socket: 10 - Socket(s): 1 - Stepping: 3 - BogoMIPS: 5375.99 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves avx_vnni umip waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize flush_l1d arch_capabilities - Virtualization: VT-x - Hypervisor vendor: Microsoft - Virtualization type: full - L1d cache: 480 KiB (10 instances) - L1i cache: 320 KiB (10 instances) - L2 cache: 12.5 MiB (10 instances) - L3 cache: 24 MiB (1 instance) - Vulnerability Gather data sampling: Not affected - Vulnerability Itlb multihit: Not affected - Vulnerability L1tf: Not affected - Vulnerability Mds: Not affected - Vulnerability Meltdown: Not affected - Vulnerability Mmio stale data: Not affected - Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Mitigation; Enhanced IBRS - Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp - Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization - Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S - Vulnerability Srbds: Not affected - Vulnerability Tsx async abort: Not affected - diff --git a/tests/D54F258B/golden.txt b/tests/D54F258B/golden.txt deleted file mode 100644 index d1e8b0b96e..0000000000 --- a/tests/D54F258B/golden.txt +++ /dev/null @@ -1,56 +0,0 @@ -D/cons.1.00.000000.dat 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 0.9396116591574 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tests/54BEE3ED/golden.txt | 112 ++++++++++++++--------------- toolchain/mfc/test/cases.py | 10 +-- 3 files changed, 64 insertions(+), 163 deletions(-) diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt index d018b09149..861c3d61e3 100644 --- a/tests/54BEE3ED/golden-metadata.txt +++ b/tests/54BEE3ED/golden-metadata.txt @@ -1,109 +1,10 @@ -This file was created on 2025-06-23 17:13:45.641940. +This file was created on 2025-06-23 19:10:24.829634. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate - Lock: mpi=Yes & gpu=No & debug=Yes & gcov=No & unified=No & single=No - Git: 61734eff67d0d38aafc2d0862fe158e7e554b36e on Diffusion (dirty) - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on UchihaMadara - - C : GNU v14.2.0 (/usr/bin/gcc-14) - Fortran : GNU v14.2.0 (/usr/bin/gfortran-14) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : ON - OpenACC : OFF - - Fypp : 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"mp_weno": "T",'weno_Re_flux': 'F', "riemann_solver": 2, "wave_speeds": 2, "avg_state": 1,"chemistry": "T", "chem_params%diffusion": "T","chem_params%reactions": "F", "chem_wrt_T" : "T", - "patch_icpp(1)%geometry": 1, "patch_icpp(1)%x_centroid": 0.05 / 2, "patch_icpp(1)%length_x": 0.05, + "patch_icpp(1)%geometry": 1, "patch_icpp(1)%x_centroid": 0.05 / 2.0, "patch_icpp(1)%length_x": 0.05, "patch_icpp(1)%vel(1)": "0", "patch_icpp(1)%pres": 1.01325e5, "patch_icpp(1)%alpha(1)": 1, "patch_icpp(1)%Y(1)": "(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142", "patch_icpp(1)%Y(2)": "(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1", "patch_icpp(1)%Y(3)": "(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0", "patch_icpp(1)%Y(4)": "(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758", "patch_icpp(1)%alpha_rho(1)": "1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))", - "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 400, 't_step_save': 400 + "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 1200, 't_step_save': 1200 }) cases.append(define_case_d(stack, '', {})) From e5a79cdaa882465fc93a1eb0fa964ab9199ea2c5 Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Mon, 23 Jun 2025 21:46:46 -0400 Subject: [PATCH 28/29] Small changes --- tests/54BEE3ED/golden-metadata.txt | 4 +- tests/54BEE3ED/golden.txt | 112 ++++++++++++++--------------- toolchain/mfc/test/cases.py | 12 ++-- 3 files changed, 64 insertions(+), 64 deletions(-) diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt index 861c3d61e3..7638ddad80 100644 --- a/tests/54BEE3ED/golden-metadata.txt +++ b/tests/54BEE3ED/golden-metadata.txt @@ -1,10 +1,10 @@ -This file was created on 2025-06-23 19:10:24.829634. +This file was created on 2025-06-23 21:46:35.321090. mfc.sh: Invocation: test -o MultiComponent_Diffusion --generate Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 68cf1b3554aa25003a3c910a5f383f42f423153d on Diffusion (dirty) + Git: 7172f7c14bf89eeef15c8c0583b4e7ec4e026e05 on Diffusion (dirty) CPU: diff --git a/tests/54BEE3ED/golden.txt b/tests/54BEE3ED/golden.txt index ab1e9ece8b..2f99efaf15 100644 --- 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"chem_wrt_T" : "T", "patch_icpp(1)%geometry": 1, "patch_icpp(1)%x_centroid": 0.05 / 2.0, "patch_icpp(1)%length_x": 0.05, "patch_icpp(1)%vel(1)": "0", "patch_icpp(1)%pres": 1.01325e5, "patch_icpp(1)%alpha(1)": 1, - "patch_icpp(1)%Y(1)": "(0.195-0.142)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142", - "patch_icpp(1)%Y(2)": "(0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1", - "patch_icpp(1)%Y(3)": "(0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0", - "patch_icpp(1)%Y(4)": "(0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758", - "patch_icpp(1)%alpha_rho(1)": "1.01325d0*10.0d0**(5.0d0)/(((320.0d0-1350.0d0)*(1.0d0-0.50d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+1350.0d0)*8.3144626d0*1000.0d0*( ((0.195d0-0.142d0)*(1.0d0-0.5d0*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.142d0)/31.998d0 +((0.0-0.1)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.1)/18.01508d0+ ((0.214-0.0)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.0)/16.04256 + ((0.591-0.758)*(1-0.5*exp(-(x-0.05d0/2.0d0)**2/(2.5d0*10.0d0**(-3.0d0))**2))+0.758)/28.0134))", + "patch_icpp(1)%Y(1)": "(0.195_wp-0.142_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.142_wp", + "patch_icpp(1)%Y(2)": "(0.0_wp-0.1_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.1_wp", + "patch_icpp(1)%Y(3)": "(0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp", + "patch_icpp(1)%Y(4)": "(0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp", + "patch_icpp(1)%alpha_rho(1)": "1.01325_wp*10.0_wp**(5.0_wp)/(((320.0_wp-1350.0_wp)*(1.0_wp-0.50_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+1350.0_wp)*8.3144626_wp*1000.0_wp*( ((0.195_wp-0.142_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.142_wp)/31.998_wp +((0.0_wp-0.1_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.1_wp)/18.01508_wp+ ((0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp)/16.04256_wp + ((0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp)/28.0134_wp))", "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 1200, 't_step_save': 1200 }) cases.append(define_case_d(stack, '', {})) From 6e619b2dc08794be09991d18b87828e6325ef1aa Mon Sep 17 00:00:00 2001 From: Dimitrios Adam Date: Tue, 24 Jun 2025 14:00:18 -0400 Subject: [PATCH 29/29] Small Stuff --- tests/54BEE3ED/golden-metadata.txt | 182 +++++++++++++++++++++------ tests/54BEE3ED/golden.txt | 196 ++++++++++++++++++++--------- toolchain/mfc/test/cases.py | 6 +- 3 files changed, 284 insertions(+), 100 deletions(-) diff --git a/tests/54BEE3ED/golden-metadata.txt b/tests/54BEE3ED/golden-metadata.txt index 7638ddad80..f1bc9da668 100644 --- a/tests/54BEE3ED/golden-metadata.txt +++ b/tests/54BEE3ED/golden-metadata.txt @@ -1,50 +1,150 @@ -This file was created on 2025-06-23 21:46:35.321090. +This file was created on 2025-06-24 13:59:22.857254. mfc.sh: - Invocation: test -o MultiComponent_Diffusion --generate + Invocation: test --generate -o MultiComponent_Diffusion Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No - Git: 7172f7c14bf89eeef15c8c0583b4e7ec4e026e05 on Diffusion (dirty) + Git: e5a79cdaa882465fc93a1eb0fa964ab9199ea2c5 on Diffusion (dirty) + +pre_process: + + CMake Configuration: + + CMake v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : ON + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : 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 v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : ON + POST_PROCESS : OFF + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : 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 : + +post_process: + + CMake Configuration: + + CMake v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : ON + SYSCHECK : OFF + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : 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 v4.0.3 on lawn-10-91-94-126.lawn.gatech.edu + + C : AppleClang v17.0.0.17000013 (/usr/bin/cc) + Fortran : GNU v15.1.0 (/opt/homebrew/bin/gfortran) + + PRE_PROCESS : OFF + SIMULATION : OFF + POST_PROCESS : OFF + SYSCHECK : ON + DOCUMENTATION : OFF + ALL : OFF + + MPI : ON + OpenACC : 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 lscpu - Architecture: x86_64 - CPU op-mode(s): 32-bit, 64-bit - Address sizes: 39 bits physical, 48 bits virtual - Byte Order: Little Endian - CPU(s): 20 - On-line CPU(s) list: 0-19 - Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i7-12700H - CPU family: 6 - Model: 154 - Thread(s) per core: 2 - Core(s) per socket: 10 - Socket(s): 1 - Stepping: 3 - BogoMIPS: 5375.99 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush mmx fxsr sse sse2 ss ht syscall nx pdpe1gb rdtscp lm constant_tsc rep_good nopl xtopology tsc_reliable nonstop_tsc cpuid pni pclmulqdq vmx ssse3 fma cx16 pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand hypervisor lahf_lm abm 3dnowprefetch invpcid_single ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow vnmi ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb sha_ni xsaveopt xsavec xgetbv1 xsaves avx_vnni umip waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize flush_l1d arch_capabilities - Virtualization: VT-x - Hypervisor vendor: Microsoft - Virtualization type: full - L1d cache: 480 KiB (10 instances) - L1i cache: 320 KiB (10 instances) - L2 cache: 12.5 MiB (10 instances) - L3 cache: 24 MiB (1 instance) - Vulnerability Gather data sampling: Not affected - Vulnerability Itlb multihit: Not affected - Vulnerability L1tf: Not affected - Vulnerability Mds: Not affected - Vulnerability Meltdown: Not affected - Vulnerability Mmio stale data: Not affected - Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Mitigation; Enhanced IBRS - Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl and seccomp - Vulnerability Spectre v1: Mitigation; usercopy/swapgs barriers and __user pointer sanitization - Vulnerability Spectre v2: Mitigation; Enhanced / Automatic IBRS; IBPB conditional; RSB filling; PBRSB-eIBRS SW sequence; BHI BHI_DIS_S - Vulnerability Srbds: Not affected - Vulnerability Tsx async abort: Not affected + 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/54BEE3ED/golden.txt b/tests/54BEE3ED/golden.txt index 2f99efaf15..7c79be5ec0 100644 --- a/tests/54BEE3ED/golden.txt +++ b/tests/54BEE3ED/golden.txt @@ -1,56 +1,140 @@ -D/cons.1.00.000000.dat 0.93961168252652 0.93961168252652 0.93961168252652 0.93961168252652 0.93961168252652 0.93961168252652 0.93961168252652 0.93961168252652 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-> MultiComponent_Diffusion', {"m": 100, + 'dt': 0.4e-06, 'num_patches': 1, 'num_fluids': 1, 'x_domain%beg': 0.0, 'x_domain%end': 0.05, 'bc_x%beg': -1, 'bc_x%end': -1, "weno_order": 5,"weno_eps": 1e-16, "weno_avg": "F", "mapped_weno": "T", "mp_weno": "T",'weno_Re_flux': 'F', "riemann_solver": 2, "wave_speeds": 2, "avg_state": 1,"chemistry": "T", "chem_params%diffusion": "T","chem_params%reactions": "F", "chem_wrt_T" : "T", @@ -1019,7 +1019,7 @@ def chemistry_cases(): "patch_icpp(1)%Y(3)": "(0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp", "patch_icpp(1)%Y(4)": "(0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp", "patch_icpp(1)%alpha_rho(1)": "1.01325_wp*10.0_wp**(5.0_wp)/(((320.0_wp-1350.0_wp)*(1.0_wp-0.50_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+1350.0_wp)*8.3144626_wp*1000.0_wp*( ((0.195_wp-0.142_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.142_wp)/31.998_wp +((0.0_wp-0.1_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.1_wp)/18.01508_wp+ ((0.214_wp-0.0_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.0_wp)/16.04256_wp + ((0.591_wp-0.758_wp)*(1.0_wp-0.5_wp*exp(-(x-0.05_wp/2.0_wp)**2.0_wp/(2.5_wp*10.0_wp**(-3.0_wp))**2.0_wp))+0.758_wp)/28.0134_wp))", - "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 1200, 't_step_save': 1200 + "fluid_pp(1)%gamma": 1.0e00 / (1.9326e00 - 1.0e00), "fluid_pp(1)%pi_inf": 0, "cantera_file": "h2o2.yaml", 't_step_start': 0, 't_step_stop': 800, 't_step_save': 200 }) cases.append(define_case_d(stack, '', {}))