diff --git a/examples/1D_inert_shocktube/case.py b/examples/1D_inert_shocktube/case.py index d25fb657ee..c9a1a8f9d6 100644 --- a/examples/1D_inert_shocktube/case.py +++ b/examples/1D_inert_shocktube/case.py @@ -70,8 +70,8 @@ "mapped_weno": "T", "mp_weno": "T", "riemann_solver": 2, - "wave_speeds": 2, - "avg_state": 1, + "wave_speeds": 1, + "avg_state": 2, "bc_x%beg": -2, "bc_x%end": -3, # Chemistry diff --git a/src/common/m_chemistry.fpp b/src/common/m_chemistry.fpp index 71aa890e87..dd462d77f6 100644 --- a/src/common/m_chemistry.fpp +++ b/src/common/m_chemistry.fpp @@ -10,14 +10,37 @@ 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, & + get_mixture_viscosity_mixavg use m_global_parameters implicit none + type(int_bounds_info) :: isc1, isc2, isc3 + $:GPU_DECLARE(create='[isc1, isc2, isc3]') + integer, dimension(3) :: offsets + $:GPU_DECLARE(create='[offsets]') + contains + subroutine compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L, Re_R) + + $:GPU_ROUTINE(function_name='compute_viscosity_and_inversion',parallelism='[seq]', & + & cray_inline=True) + + 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 @@ -129,4 +152,147 @@ 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) :: lambda_L, lambda_R, lambda_Cell, dT_dxi, grid_spacing + + integer :: x, y, z, i, n, eqn + integer, dimension(3) :: offsets + + isc1 = irx; isc2 = iry; isc3 = irz + + $:GPU_UPDATE(device='[isc1,isc2,isc3]') + + if (chemistry) then + ! Set offsets based on direction using array indexing + offsets = 0 + offsets(idir) = 1 + + $:GPU_PARALLEL_LOOP(collapse=3, 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]', copyin='[offsets]') + 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 + $:GPU_LOOP(parallelism='[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, 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) + + ! Calculate species properties and gradients + $:GPU_LOOP(parallelism='[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 + $:GPU_LOOP(parallelism='[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 + + lambda_Cell = 0.5_wp*(lambda_R + lambda_L) + + ! Calculate mass diffusion fluxes + rho_Vic = 0.0_wp + Mass_Diffu_Energy = 0.0_wp + + $:GPU_LOOP(parallelism='[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 + $:GPU_LOOP(parallelism='[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 = 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 + + $:GPU_LOOP(parallelism='[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 diff --git a/src/common/m_variables_conversion.fpp b/src/common/m_variables_conversion.fpp index 82a07960d5..085c7e7ff1 100644 --- a/src/common/m_variables_conversion.fpp +++ b/src/common/m_variables_conversion.fpp @@ -1639,12 +1639,11 @@ contains real(wp), intent(out) :: c real(wp) :: blkmod1, blkmod2 - real(wp) :: Tolerance integer :: q if (chemistry) then - if (avg_state == 1 .and. abs(c_c) > Tolerance) then + if (avg_state == 1 .and. abs(c_c) > verysmall) then c = sqrt(c_c - (gamma - 1.0_wp)*(vel_sum - H)) else c = sqrt((1.0_wp + 1.0_wp/gamma)*pres/rho) diff --git a/src/simulation/m_rhs.fpp b/src/simulation/m_rhs.fpp index e6a90499a5..7239273b0b 100644 --- a/src/simulation/m_rhs.fpp +++ b/src/simulation/m_rhs.fpp @@ -286,10 +286,16 @@ contains if (chemistry) then do l = chemxb, chemxe @:ALLOCATE(flux_src_n(i)%vf(l)%sf( & - & idwbuff(1)%beg:idwbuff(1)%end, & - & idwbuff(2)%beg:idwbuff(2)%end, & - & idwbuff(3)%beg:idwbuff(3)%end)) + & idwbuff(1)%beg:idwbuff(1)%end, & + & 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 @@ -867,8 +873,15 @@ contains 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, & @@ -1501,20 +1514,46 @@ contains end do end if - $:GPU_PARALLEL_LOOP(collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m - $:GPU_LOOP(parallelism='[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_in(i)%sf(j - 1, k, l) & - - flux_src_n_in(i)%sf(j, k, l)) + if (surface_tension .or. viscous) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j - 1, k, l) & + - flux_src_n_in(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j - 1, k, l) & + - flux_src_n_in(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_in(E_idx)%sf(j - 1, k, l) & + - flux_src_n_in(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if elseif (idir == 2) then ! y-direction @@ -1582,20 +1621,46 @@ contains end do else - $:GPU_PARALLEL_LOOP(collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m - $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k - 1, l) & - - flux_src_n_in(i)%sf(j, k, l)) + + if (viscous .or. surface_tension) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k - 1, l) & + - flux_src_n_in(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k - 1, l) & + - flux_src_n_in(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_in(E_idx)%sf(j, k - 1, l) & + - flux_src_n_in(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 @@ -1668,20 +1733,45 @@ contains end do end if - $:GPU_PARALLEL_LOOP(collapse=3) - do l = 0, p - do k = 0, n - do j = 0, m - $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k, l - 1) & - - flux_src_n_in(i)%sf(j, k, l)) + if (viscous .or. surface_tension) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k, l - 1) & + - flux_src_n_in(i)%sf(j, k, l)) + end do end do end do end do - end do + end if + + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=3) + do l = 0, p + do k = 0, n + do j = 0, m + $:GPU_LOOP(parallelism='[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_in(i)%sf(j, k, l - 1) & + - flux_src_n_in(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_in(E_idx)%sf(j, k, l - 1) & + - flux_src_n_in(E_idx)%sf(j, k, l)) + end if + end do + end do + end do + end if if (grid_geometry == 3) then $:GPU_PARALLEL_LOOP(collapse=3) @@ -1997,6 +2087,10 @@ contains end do end if + if (chem_params%diffusion .and. .not. viscous) then + @: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 8196403564..49b68254f3 100644 --- a/src/simulation/m_riemann_solvers.fpp +++ b/src/simulation/m_riemann_solvers.fpp @@ -646,6 +646,9 @@ contains end if if (viscous) then + if (chemistry) then + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) + end if $:GPU_LOOP(parallelism='[seq]') do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -2595,6 +2598,9 @@ contains vel_avg_rms, c_sum_Yi_Phi, c_avg) if (viscous) then + if (chemistry) then + call compute_viscosity_and_inversion(T_L, Ys_L, T_R, Ys_R, Re_L(1), Re_R(1)) + end if $:GPU_LOOP(parallelism='[seq]') do i = 1, 2 Re_avg_rs${XYZ}$_vf(j, k, l, i) = 2._wp/(1._wp/Re_L(i) + 1._wp/Re_R(i)) @@ -3702,6 +3708,21 @@ contains end do end if + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=4) + 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 == E_idx .or. i >= 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 $:GPU_PARALLEL_LOOP(collapse=4) @@ -3732,6 +3753,21 @@ contains end do end if + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=4) + do i = E_idx, chemxe + do l = is3%beg, is3%end + do j = is1%beg, is1%end + do k = is2%beg, is2%end + if (i == E_idx .or. i >= chemxb) then + flux_src_vf(i)%sf(k, j, l) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then $:GPU_PARALLEL_LOOP(collapse=4) do i = 1, 4 @@ -3761,6 +3797,21 @@ contains end do end if + if (chem_params%diffusion) then + $:GPU_PARALLEL_LOOP(collapse=4) + do i = E_idx, chemxe + do j = is1%beg, is1%end + do k = is2%beg, is2%end + do l = is3%beg, is3%end + if (i == E_idx .or. i >= chemxb) then + flux_src_vf(i)%sf(l, k, j) = 0._wp + end if + end do + end do + end do + end do + end if + if (qbmm) then $:GPU_PARALLEL_LOOP(collapse=4) do i = 1, 4 diff --git a/src/simulation/m_start_up.fpp b/src/simulation/m_start_up.fpp index 313ef48f2b..0781ea45d7 100644 --- a/src/simulation/m_start_up.fpp +++ b/src/simulation/m_start_up.fpp @@ -1489,6 +1489,9 @@ contains if (chemistry) then $:GPU_UPDATE(device='[q_T_sf%sf]') end if + + $:GPU_UPDATE(device='[chem_params]') + $:GPU_UPDATE(device='[nb,R0ref,Ca,Web,Re_inv,weight,R0, & & bubbles_euler,polytropic,polydisperse,qbmm, & & ptil,bubble_model,thermal,poly_sigma,adv_n,adap_dt, & diff --git a/tests/2BDE2018/golden-metadata.txt b/tests/2BDE2018/golden-metadata.txt index 4a45e20953..097266dd61 100644 --- a/tests/2BDE2018/golden-metadata.txt +++ b/tests/2BDE2018/golden-metadata.txt @@ -1,109 +1,10 @@ -This file was created on 2024-12-16 01:13:15.537646. +This file was created on 2025-07-16 12:45:23.294976. mfc.sh: - Invocation: test -o Chemistry --add-new-variables -j 20 - Lock: mpi=No & gpu=No & debug=No & gcov=No & unified=No - Git: 1da141a2a7ad5508845243ca0c8ccce8bb4b770f on qtsf-merge (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (dirty) CPU: @@ -116,25 +17,22 @@ CPU: CPU(s): 20 On-line CPU(s) list: 0-19 Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i9-12900HK + Model name: 12th Gen Intel(R) Core(TM) i7-12700H CPU family: 6 Model: 154 Thread(s) per core: 2 - Core(s) per socket: 14 + Core(s) per socket: 10 Socket(s): 1 Stepping: 3 - CPU(s) scaling MHz: 24% - CPU max MHz: 5000.0000 - CPU min MHz: 400.0000 - BogoMIPS: 5836.80 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf tsc_known_freq pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch cpuid_fault epb ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow flexpriority ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb intel_pt sha_ni xsaveopt xsavec xgetbv1 xsaves split_lock_detect user_shstk avx_vnni dtherm ida arat pln pts hwp hwp_notify hwp_act_window hwp_epp hwp_pkg_req hfi vnmi umip pku ospke waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize arch_lbr ibt flush_l1d arch_capabilities + 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 - L1d cache: 544 KiB (14 instances) - L1i cache: 704 KiB (14 instances) - L2 cache: 11.5 MiB (8 instances) + 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) - NUMA node(s): 1 - NUMA node0 CPU(s): 0-19 Vulnerability Gather data sampling: Not affected Vulnerability Itlb multihit: Not affected Vulnerability L1tf: Not affected @@ -142,9 +40,9 @@ CPU: Vulnerability Meltdown: Not affected Vulnerability Mmio stale data: Not affected Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + 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 diff --git a/tests/2BDE2018/golden.txt b/tests/2BDE2018/golden.txt index 0ca87e275e..e7e77182fb 100644 --- a/tests/2BDE2018/golden.txt +++ b/tests/2BDE2018/golden.txt @@ -1,56 +1,56 @@ D/cons.1.00.000000.dat 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12:45:29.871052. + +mfc.sh: + + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (dirty) + +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/41AD0140/golden.txt b/tests/41AD0140/golden.txt new file mode 100644 index 0000000000..ac699c6935 --- /dev/null +++ b/tests/41AD0140/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 0.9396116591574 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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a/tests/4D7D85B4/golden-metadata.txt +++ b/tests/4D7D85B4/golden-metadata.txt @@ -1,109 +1,10 @@ -This file was created on 2024-12-16 01:13:15.630552. +This file was created on 2025-07-16 12:45:21.078959. mfc.sh: - Invocation: test -o Chemistry --add-new-variables -j 20 - Lock: mpi=No & gpu=No & debug=No & gcov=No & unified=No - Git: 1da141a2a7ad5508845243ca0c8ccce8bb4b770f on qtsf-merge (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (dirty) CPU: @@ -116,25 +17,22 @@ CPU: CPU(s): 20 On-line CPU(s) list: 0-19 Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i9-12900HK + Model name: 12th Gen Intel(R) Core(TM) i7-12700H CPU family: 6 Model: 154 Thread(s) per core: 2 - Core(s) per socket: 14 + Core(s) per socket: 10 Socket(s): 1 Stepping: 3 - CPU(s) scaling MHz: 29% - CPU max MHz: 5000.0000 - CPU min MHz: 400.0000 - BogoMIPS: 5836.80 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf tsc_known_freq pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch cpuid_fault epb ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow flexpriority ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb intel_pt sha_ni xsaveopt xsavec xgetbv1 xsaves split_lock_detect user_shstk avx_vnni dtherm ida arat pln pts hwp hwp_notify hwp_act_window hwp_epp hwp_pkg_req hfi vnmi umip pku ospke waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize arch_lbr ibt flush_l1d arch_capabilities + 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 - L1d cache: 544 KiB (14 instances) - L1i cache: 704 KiB (14 instances) - L2 cache: 11.5 MiB (8 instances) + 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) - NUMA node(s): 1 - NUMA node0 CPU(s): 0-19 Vulnerability Gather data sampling: Not affected Vulnerability Itlb multihit: Not affected Vulnerability L1tf: Not affected @@ -142,9 +40,9 @@ CPU: Vulnerability Meltdown: Not affected Vulnerability Mmio stale data: Not affected Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + 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 diff --git a/tests/4D7D85B4/golden.txt b/tests/4D7D85B4/golden.txt index 4936acccd1..1ec14a3f8f 100644 --- a/tests/4D7D85B4/golden.txt +++ b/tests/4D7D85B4/golden.txt @@ -1,56 +1,56 @@ D/cons.1.00.000000.dat 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 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Invocation: test -o Chemistry --add-new-variables -j 20 - Lock: mpi=No & gpu=No & debug=No & gcov=No & unified=No - Git: 1da141a2a7ad5508845243ca0c8ccce8bb4b770f on qtsf-merge (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (clean) CPU: @@ -116,25 +17,22 @@ CPU: CPU(s): 20 On-line CPU(s) list: 0-19 Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i9-12900HK + Model name: 12th Gen Intel(R) Core(TM) i7-12700H CPU family: 6 Model: 154 Thread(s) per core: 2 - Core(s) per socket: 14 + Core(s) per socket: 10 Socket(s): 1 Stepping: 3 - CPU(s) scaling MHz: 38% - CPU max MHz: 5000.0000 - CPU min MHz: 400.0000 - BogoMIPS: 5836.80 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf tsc_known_freq pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch cpuid_fault epb ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow flexpriority ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb intel_pt sha_ni xsaveopt xsavec xgetbv1 xsaves split_lock_detect user_shstk avx_vnni dtherm ida arat pln pts hwp hwp_notify hwp_act_window hwp_epp hwp_pkg_req hfi vnmi umip pku ospke waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize arch_lbr ibt flush_l1d arch_capabilities + 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 - L1d cache: 544 KiB (14 instances) - L1i cache: 704 KiB (14 instances) - L2 cache: 11.5 MiB (8 instances) + 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) - NUMA node(s): 1 - NUMA node0 CPU(s): 0-19 Vulnerability Gather data sampling: Not affected Vulnerability Itlb multihit: Not affected Vulnerability L1tf: Not affected @@ -142,9 +40,9 @@ CPU: Vulnerability Meltdown: Not affected Vulnerability Mmio stale data: Not affected Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + 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 diff --git a/tests/6B3AE48F/golden-metadata.txt b/tests/6B3AE48F/golden-metadata.txt index 238fde2c16..ae6de70dfe 100644 --- a/tests/6B3AE48F/golden-metadata.txt +++ b/tests/6B3AE48F/golden-metadata.txt @@ -1,109 +1,10 @@ -This file was created on 2024-12-16 01:13:15.571698. +This file was created on 2025-07-16 12:45:25.510389. mfc.sh: - Invocation: test -o Chemistry --add-new-variables -j 20 - Lock: mpi=No & gpu=No & debug=No & gcov=No & unified=No - Git: 1da141a2a7ad5508845243ca0c8ccce8bb4b770f on qtsf-merge (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (dirty) CPU: @@ -116,25 +17,22 @@ CPU: CPU(s): 20 On-line CPU(s) list: 0-19 Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i9-12900HK + Model name: 12th Gen Intel(R) Core(TM) i7-12700H CPU family: 6 Model: 154 Thread(s) per core: 2 - Core(s) per socket: 14 + Core(s) per socket: 10 Socket(s): 1 Stepping: 3 - CPU(s) scaling MHz: 25% - CPU max MHz: 5000.0000 - CPU min MHz: 400.0000 - BogoMIPS: 5836.80 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf tsc_known_freq pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch cpuid_fault epb ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow flexpriority ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb intel_pt sha_ni xsaveopt xsavec xgetbv1 xsaves split_lock_detect user_shstk avx_vnni dtherm ida arat pln pts hwp hwp_notify hwp_act_window hwp_epp hwp_pkg_req hfi vnmi umip pku ospke waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize arch_lbr ibt flush_l1d arch_capabilities + 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 - L1d cache: 544 KiB (14 instances) - L1i cache: 704 KiB (14 instances) - L2 cache: 11.5 MiB (8 instances) + 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) - NUMA node(s): 1 - NUMA node0 CPU(s): 0-19 Vulnerability Gather data sampling: Not affected Vulnerability Itlb multihit: Not affected Vulnerability L1tf: Not affected @@ -142,9 +40,9 @@ CPU: Vulnerability Meltdown: Not affected Vulnerability Mmio stale data: Not affected Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + 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 diff --git a/tests/6B3AE48F/golden.txt b/tests/6B3AE48F/golden.txt index 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b/tests/F8ADA51B/golden-metadata.txt index b6b5aec25b..1607a67238 100644 --- a/tests/F8ADA51B/golden-metadata.txt +++ b/tests/F8ADA51B/golden-metadata.txt @@ -1,109 +1,10 @@ -This file was created on 2024-12-16 01:13:15.682146. +This file was created on 2025-07-16 12:45:27.685513. mfc.sh: - Invocation: test -o Chemistry --add-new-variables -j 20 - Lock: mpi=No & gpu=No & debug=No & gcov=No & unified=No - Git: 1da141a2a7ad5508845243ca0c8ccce8bb4b770f on qtsf-merge (dirty) - -simulation: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : ON - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -pre_process: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : ON - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : OFF - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : - -syscheck: - - CMake Configuration: - - CMake v3.28.3 on henry-XPS-15-9520 - - C : GNU v13.2.0 (/usr/bin/cc) - Fortran : GNU v13.2.0 (/usr/bin/gfortran) - - PRE_PROCESS : OFF - SIMULATION : OFF - POST_PROCESS : OFF - SYSCHECK : ON - DOCUMENTATION : OFF - ALL : OFF - - MPI : OFF - OpenACC : OFF - - Fypp : /home/henry/dev/ChemMFC/build/venv/bin/fypp - Doxygen : - - Build Type : Release - - Configuration Environment: - - CC : /usr/bin/cc - CXX : /usr/bin/c++ - FC : /usr/bin/gfortran - OMPI_CC : - OMPI_CXX : - OMPI_FC : + Invocation: test -o 1D Chemistry --generate + Lock: mpi=Yes & gpu=No & debug=No & gcov=No & unified=No & single=No + Git: 8194bbf538a72c5a831f07bf6b7c5f31aac59861 on Diffusion (dirty) CPU: @@ -116,25 +17,22 @@ CPU: CPU(s): 20 On-line CPU(s) list: 0-19 Vendor ID: GenuineIntel - Model name: 12th Gen Intel(R) Core(TM) i9-12900HK + Model name: 12th Gen Intel(R) Core(TM) i7-12700H CPU family: 6 Model: 154 Thread(s) per core: 2 - Core(s) per socket: 14 + Core(s) per socket: 10 Socket(s): 1 Stepping: 3 - CPU(s) scaling MHz: 35% - CPU max MHz: 5000.0000 - CPU min MHz: 400.0000 - BogoMIPS: 5836.80 - Flags: fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ss ht tm pbe syscall nx pdpe1gb rdtscp lm constant_tsc art arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf tsc_known_freq pni pclmulqdq dtes64 monitor ds_cpl vmx smx est tm2 ssse3 sdbg fma cx16 xtpr pdcm pcid sse4_1 sse4_2 x2apic movbe popcnt tsc_deadline_timer aes xsave avx f16c rdrand lahf_lm abm 3dnowprefetch cpuid_fault epb ssbd ibrs ibpb stibp ibrs_enhanced tpr_shadow flexpriority ept vpid ept_ad fsgsbase tsc_adjust bmi1 avx2 smep bmi2 erms invpcid rdseed adx smap clflushopt clwb intel_pt sha_ni xsaveopt xsavec xgetbv1 xsaves split_lock_detect user_shstk avx_vnni dtherm ida arat pln pts hwp hwp_notify hwp_act_window hwp_epp hwp_pkg_req hfi vnmi umip pku ospke waitpkg gfni vaes vpclmulqdq rdpid movdiri movdir64b fsrm md_clear serialize arch_lbr ibt flush_l1d arch_capabilities + 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 - L1d cache: 544 KiB (14 instances) - L1i cache: 704 KiB (14 instances) - L2 cache: 11.5 MiB (8 instances) + 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) - NUMA node(s): 1 - NUMA node0 CPU(s): 0-19 Vulnerability Gather data sampling: Not affected Vulnerability Itlb multihit: Not affected Vulnerability L1tf: Not affected @@ -142,9 +40,9 @@ CPU: Vulnerability Meltdown: Not affected Vulnerability Mmio stale data: Not affected Vulnerability Reg file data sampling: Mitigation; Clear Register File - Vulnerability Retbleed: Not affected + Vulnerability Retbleed: Mitigation; Enhanced IBRS Vulnerability Spec rstack overflow: Not affected - Vulnerability Spec store bypass: Mitigation; Speculative Store Bypass disabled via prctl + 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 diff --git a/tests/F8ADA51B/golden.txt b/tests/F8ADA51B/golden.txt index f1aff10f20..6a09c44d93 100644 --- a/tests/F8ADA51B/golden.txt +++ b/tests/F8ADA51B/golden.txt @@ -1,56 +1,56 @@ D/cons.1.00.000000.dat 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 0.07593515407978 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override_tol=1 + override_tol=10**(-10) )) + stack.push(f'1D -> Chemistry -> MultiComponent Diffusion', {'m': 200, + 'dt': 0.1e-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': 1, + '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': 50, 't_step_save': 50 + }) + cases.append(define_case_d(stack, '', {},override_tol=10**(-9))) + + stack.pop() + foreach_dimension() mhd_cases() diff --git a/toolchain/pyproject.toml b/toolchain/pyproject.toml index 9f4d4b3e61..53f1b49b7c 100644 --- a/toolchain/pyproject.toml +++ b/toolchain/pyproject.toml @@ -38,8 +38,8 @@ dependencies = [ # Chemistry "cantera==3.1.0", - "pyrometheus == 1.0.3", - + "pyrometheus@git+https://github.com/DimAdam-01/pyrometheus.git@Frontierrr", + # Frontier Profiling "astunparse==1.6.2", "colorlover",