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Merged
sbryngelson merged 17 commits into from
May 19, 2026
Merged

Remove Non-parameter workaround for Chemistry cases with AMD #1446

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c84e4e2
merge with master
May 11, 2026
bf0bd8e
94% of test suite passes
May 11, 2026
63e5cc6
format fix
May 11, 2026
82c8ead
Fix mp_weno
May 11, 2026
efb2022
Fix Surface tension
May 12, 2026
1af3428
All cases except HLLD riemann solve pass (576/578)
May 12, 2026
b5c46c8
Passing all test cases
May 12, 2026
77b8645
Partial formatting
May 12, 2026
73b80d9
rename to resolve conflict
May 12, 2026
54a5c0c
fix spacing
May 12, 2026
2219edb
style: apply ffmt v0.4.0 formatting
sbryngelson May 12, 2026
208acf6
fix: remove leftover dummy variable reference from rebase conflict re…
sbryngelson May 12, 2026
473f9ce
Fix GPU cases, verified on frontier with cce-acc, cce-omp and amdflang
May 12, 2026
dbf6aec
fix: disable PIE for post_process with LLVMFlang to fix R_X86_64_32 r…
sbryngelson May 13, 2026
b186af2
ci: split frontier_amd case-opt into pre-build + run to avoid 2h wall…
sbryngelson May 13, 2026
2f14fed
remove nonparameter workaround for chemistry with AMD
May 18, 2026
904b5a7
Merge branch 'MFlowCode:master' into master
anandrdbz May 18, 2026
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2 changes: 1 addition & 1 deletion benchmarks/igr/case.py
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Expand Up @@ -49,7 +49,7 @@
json.dumps(
{
# Logistics
"run_time_info": "T",
"run_time_info": "F",
# Computational Domain Parameters
"x_domain%beg": -math.pi * L,
"x_domain%end": math.pi * L,
Expand Down
2 changes: 1 addition & 1 deletion src/common/m_checker_common.fpp
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Expand Up @@ -54,7 +54,7 @@ contains
#:if not MFC_CASE_OPTIMIZATION
@:PROHIBIT(num_fluids > 3, "num_fluids <= 3 for AMDFLang when Case optimization is off")
@:PROHIBIT((bubbles_euler .or. bubbles_lagrange) .and. nb > 3, "nb <= 3 for AMDFLang when Case optimization is off")
@:PROHIBIT(chemistry .and. num_species /= 10, "num_species = 10 for AMDFLang when Case optimization is off")
@:PROHIBIT(chemistry .and. num_species > 10, "num_species > 10 for AMDFLang when Case optimization is off")
#:endif

end subroutine s_check_amd
Expand Down
40 changes: 8 additions & 32 deletions src/common/m_chemistry.fpp
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Expand Up @@ -18,12 +18,6 @@ module m_chemistry

implicit none

#:if USING_AMD
real(wp) :: molecular_weights_nonparameter(10) = (/2.016, 1.008, 15.999, 31.998, 17.007, 18.015, 33.006, 34.014, 39.95, &
& 28.014/)
$:GPU_DECLARE(create='[molecular_weights_nonparameter]')
#:endif

type(int_bounds_info) :: isc1, isc2, isc3
$:GPU_DECLARE(create='[isc1, isc2, isc3]')
integer, dimension(3) :: offsets
Expand Down Expand Up @@ -144,12 +138,7 @@ contains

$:GPU_LOOP(parallelism='[seq]')
do eqn = eqn_idx%species%beg, eqn_idx%species%end
#:if USING_AMD
omega_m = molecular_weights_nonparameter(eqn - eqn_idx%species%beg + 1)*omega(eqn &
& - eqn_idx%species%beg + 1)
#:else
omega_m = molecular_weights(eqn - eqn_idx%species%beg + 1)*omega(eqn - eqn_idx%species%beg + 1)
#:endif
omega_m = molecular_weights(eqn - eqn_idx%species%beg + 1)*omega(eqn - eqn_idx%species%beg + 1)
rhs_vf(eqn)%sf(x, y, z) = rhs_vf(eqn)%sf(x, y, z) + omega_m
end do
end do
Expand Down Expand Up @@ -260,17 +249,10 @@ contains
! Calculate species properties and gradients
$:GPU_LOOP(parallelism='[seq]')
do i = eqn_idx%species%beg, eqn_idx%species%end
#:if USING_AMD
h_l(i - eqn_idx%species%beg + 1) = h_l(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_L/molecular_weights_nonparameter(i - eqn_idx%species%beg + 1)
h_r(i - eqn_idx%species%beg + 1) = h_r(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_R/molecular_weights_nonparameter(i - eqn_idx%species%beg + 1)
#:else
h_l(i - eqn_idx%species%beg + 1) = h_l(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_L/molecular_weights(i - eqn_idx%species%beg + 1)
h_r(i - eqn_idx%species%beg + 1) = h_r(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_R/molecular_weights(i - eqn_idx%species%beg + 1)
#:endif
h_l(i - eqn_idx%species%beg + 1) = h_l(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_L/molecular_weights(i - eqn_idx%species%beg + 1)
h_r(i - eqn_idx%species%beg + 1) = h_r(i - eqn_idx%species%beg + 1) &
& *gas_constant*T_R/molecular_weights(i - eqn_idx%species%beg + 1)
Xs_cell(i - eqn_idx%species%beg + 1) = 0.5_wp*(Xs_L(i - eqn_idx%species%beg + 1) + Xs_R(i &
& - eqn_idx%species%beg + 1))
h_k(i - eqn_idx%species%beg + 1) = 0.5_wp*(h_l(i - eqn_idx%species%beg + 1) + h_r(i &
Expand All @@ -295,15 +277,9 @@ contains

$:GPU_LOOP(parallelism='[seq]')
do eqn = eqn_idx%species%beg, eqn_idx%species%end
#:if USING_AMD
Mass_Diffu_Flux(eqn - eqn_idx%species%beg + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn &
& - eqn_idx%species%beg + 1)*molecular_weights_nonparameter(eqn &
& - eqn_idx%species%beg + 1)/MW_cell*dXk_dxi(eqn - eqn_idx%species%beg + 1)
#:else
Mass_Diffu_Flux(eqn - eqn_idx%species%beg + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn &
& - eqn_idx%species%beg + 1)*molecular_weights(eqn - eqn_idx%species%beg + 1) &
& /MW_cell*dXk_dxi(eqn - eqn_idx%species%beg + 1)
#:endif
Mass_Diffu_Flux(eqn - eqn_idx%species%beg + 1) = rho_cell*mass_diffusivities_mixavg_Cell(eqn &
& - eqn_idx%species%beg + 1)*molecular_weights(eqn - eqn_idx%species%beg + 1) &
& /MW_cell*dXk_dxi(eqn - eqn_idx%species%beg + 1)
rho_Vic = rho_Vic + Mass_Diffu_Flux(eqn - eqn_idx%species%beg + 1)
Mass_Diffu_Energy = Mass_Diffu_Energy + h_k(eqn - eqn_idx%species%beg + 1)*Mass_Diffu_Flux(eqn &
& - eqn_idx%species%beg + 1)
Expand Down
55 changes: 16 additions & 39 deletions src/simulation/include/inline_riemann.fpp
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Expand Up @@ -33,51 +33,28 @@
eps = 0.001_wp
call get_species_enthalpies_rt(T_L, h_iL)
call get_species_enthalpies_rt(T_R, h_iR)
#:if USING_AMD
h_iL = h_iL*gas_constant/molecular_weights_nonparameter*T_L
h_iR = h_iR*gas_constant/molecular_weights_nonparameter*T_R
#:else
h_iL = h_iL*gas_constant/molecular_weights*T_L
h_iR = h_iR*gas_constant/molecular_weights*T_R
#:endif
h_iL = h_iL*gas_constant/molecular_weights*T_L
h_iR = h_iR*gas_constant/molecular_weights*T_R
call get_species_specific_heats_r(T_L, Cp_iL)
call get_species_specific_heats_r(T_R, Cp_iR)

h_avg_2 = (sqrt(rho_L)*h_iL + sqrt(rho_R)*h_iR)/(sqrt(rho_L) + sqrt(rho_R))
Yi_avg = (sqrt(rho_L)*Ys_L + sqrt(rho_R)*Ys_R)/(sqrt(rho_L) + sqrt(rho_R))
T_avg = (sqrt(rho_L)*T_L + sqrt(rho_R)*T_R)/(sqrt(rho_L) + sqrt(rho_R))
#:if USING_AMD
if (abs(T_L - T_R) < eps) then
! Case when T_L and T_R are very close
Cp_avg = sum(Yi_avg(:)*(0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights_nonparameter(:))
Cv_avg = sum(Yi_avg(:)*((0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights_nonparameter(:) &
& - gas_constant/molecular_weights_nonparameter(:)))
else
! Normal calculation when T_L and T_R are sufficiently different
Cp_avg = sum(Yi_avg(:)*(h_iR(:) - h_iL(:))/(T_R - T_L))
Cv_avg = sum(Yi_avg(:)*((h_iR(:) - h_iL(:))/(T_R - T_L) - gas_constant/molecular_weights_nonparameter(:)))
end if
gamma_avg = Cp_avg/Cv_avg

Phi_avg(:) = (gamma_avg - 1._wp)*(vel_avg_rms/2.0_wp - h_avg_2(:)) &
& + gamma_avg*gas_constant/molecular_weights_nonparameter(:)*T_avg
c_sum_Yi_Phi = sum(Yi_avg(:)*Phi_avg(:))
#:else
if (abs(T_L - T_R) < eps) then
! Case when T_L and T_R are very close
Cp_avg = sum(Yi_avg(:)*(0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights(:))
Cv_avg = sum(Yi_avg(:)*((0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights(:) &
& - gas_constant/molecular_weights(:)))
else
! Normal calculation when T_L and T_R are sufficiently different
Cp_avg = sum(Yi_avg(:)*(h_iR(:) - h_iL(:))/(T_R - T_L))
Cv_avg = sum(Yi_avg(:)*((h_iR(:) - h_iL(:))/(T_R - T_L) - gas_constant/molecular_weights(:)))
end if
gamma_avg = Cp_avg/Cv_avg

Phi_avg(:) = (gamma_avg - 1._wp)*(vel_avg_rms/2.0_wp - h_avg_2(:)) + gamma_avg*gas_constant/molecular_weights(:)*T_avg
c_sum_Yi_Phi = sum(Yi_avg(:)*Phi_avg(:))
#:endif
if (abs(T_L - T_R) < eps) then
! Case when T_L and T_R are very close
Cp_avg = sum(Yi_avg(:)*(0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights(:))
Cv_avg = sum(Yi_avg(:)*((0.5_wp*Cp_iL(:) + 0.5_wp*Cp_iR(:))*gas_constant/molecular_weights(:) &
& - gas_constant/molecular_weights(:)))
else
! Normal calculation when T_L and T_R are sufficiently different
Cp_avg = sum(Yi_avg(:)*(h_iR(:) - h_iL(:))/(T_R - T_L))
Cv_avg = sum(Yi_avg(:)*((h_iR(:) - h_iL(:))/(T_R - T_L) - gas_constant/molecular_weights(:)))
end if
gamma_avg = Cp_avg/Cv_avg

Phi_avg(:) = (gamma_avg - 1._wp)*(vel_avg_rms/2.0_wp - h_avg_2(:)) + gamma_avg*gas_constant/molecular_weights(:)*T_avg
c_sum_Yi_Phi = sum(Yi_avg(:)*Phi_avg(:))
end if
#:enddef roe_avg

Expand Down
14 changes: 2 additions & 12 deletions src/simulation/m_cbc.fpp
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Expand Up @@ -16,10 +16,6 @@ module m_cbc
& gas_constant, get_mixture_molecular_weight, get_species_enthalpies_rt, molecular_weights, get_species_specific_heats_r, &
& get_mole_fractions, get_species_specific_heats_r

#:if USING_AMD
use m_chemistry, only: molecular_weights_nonparameter
#:endif

implicit none

private; public :: s_initialize_cbc_module, s_cbc, s_finalize_cbc_module
Expand Down Expand Up @@ -871,14 +867,8 @@ contains
sum_Enthalpies = 0._wp
$:GPU_LOOP(parallelism='[seq]')
do i = 1, num_species
#:if USING_AMD
h_k(i) = h_k(i)*gas_constant/molecular_weights_nonparameter(i)*T
sum_Enthalpies = sum_Enthalpies + (rho*h_k(i) - pres*Mw/molecular_weights_nonparameter(i) &
& *Cp/R_gas)*dYs_dt(i)
#:else
h_k(i) = h_k(i)*gas_constant/molecular_weights(i)*T
sum_Enthalpies = sum_Enthalpies + (rho*h_k(i) - pres*Mw/molecular_weights(i)*Cp/R_gas)*dYs_dt(i)
#:endif
h_k(i) = h_k(i)*gas_constant/molecular_weights(i)*T
sum_Enthalpies = sum_Enthalpies + (rho*h_k(i) - pres*Mw/molecular_weights(i)*Cp/R_gas)*dYs_dt(i)
end do
flux_rs${XYZ}$_vf_l(-1, k, r, eqn_idx%E) = flux_rs${XYZ}$_vf_l(0, k, r, &
& eqn_idx%E) + ds(0)*((E/rho + pres/rho)*drho_dt + rho*vel_dv_dt_sum + Cp*T*L(2) &
Expand Down
31 changes: 6 additions & 25 deletions src/simulation/m_riemann_solvers.fpp
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Expand Up @@ -22,10 +22,6 @@ module m_riemann_solvers
use m_thermochem, only: 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

#:if USING_AMD
use m_chemistry, only: molecular_weights_nonparameter
#:endif

implicit none

private; public :: s_initialize_riemann_solvers_module, s_riemann_solver, s_hll_riemann_solver, s_hllc_riemann_solver, &
Expand Down Expand Up @@ -339,13 +335,8 @@ contains

call get_mixture_molecular_weight(Ys_L, MW_L)
call get_mixture_molecular_weight(Ys_R, MW_R)
#:if USING_AMD
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights_nonparameter(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights_nonparameter(:)
#:else
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)
#:endif
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)

R_gas_L = gas_constant/MW_L
R_gas_R = gas_constant/MW_R
Expand Down Expand Up @@ -1029,13 +1020,8 @@ contains
call get_mixture_molecular_weight(Ys_L, MW_L)
call get_mixture_molecular_weight(Ys_R, MW_R)

#:if USING_AMD
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights_nonparameter(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights_nonparameter(:)
#:else
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)
#:endif
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)

R_gas_L = gas_constant/MW_L
R_gas_R = gas_constant/MW_R
Expand Down Expand Up @@ -2930,13 +2916,8 @@ contains
call get_mixture_molecular_weight(Ys_L, MW_L)
call get_mixture_molecular_weight(Ys_R, MW_R)

#:if USING_AMD
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights_nonparameter(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights_nonparameter(:)
#:else
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)
#:endif
Xs_L(:) = Ys_L(:)*MW_L/molecular_weights(:)
Xs_R(:) = Ys_R(:)*MW_R/molecular_weights(:)

R_gas_L = gas_constant/MW_L
R_gas_R = gas_constant/MW_R
Expand Down
8 changes: 0 additions & 8 deletions src/simulation/m_start_up.fpp
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Expand Up @@ -1094,14 +1094,6 @@ contains
#:if not MFC_CASE_OPTIMIZATION
$:GPU_UPDATE(device='[igr, nb, igr_order]')
#:endif
#:if USING_AMD
block
use m_thermochem, only: molecular_weights
use m_chemistry, only: molecular_weights_nonparameter
molecular_weights_nonparameter(:) = molecular_weights(:)
$:GPU_UPDATE(device='[molecular_weights_nonparameter]')
end block
#:endif

end subroutine s_initialize_gpu_vars

Expand Down
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