From 235e8cfb62f7e39d791a002dfbacf10c94a792d3 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 14 Jun 2024 18:02:03 -0600 Subject: [PATCH 01/20] updates to reactions for manifold in RK64 --- Source/Reactions/ReactorBase.H | 9 +++++++++ Source/Reactions/ReactorNull.cpp | 3 ++- Source/Reactions/ReactorRK64.cpp | 29 ++++++++++++----------------- Source/Reactions/ReactorUtils.H | 19 ++++++++----------- 4 files changed, 31 insertions(+), 29 deletions(-) diff --git a/Source/Reactions/ReactorBase.H b/Source/Reactions/ReactorBase.H index 1783b1314..c037f97f5 100644 --- a/Source/Reactions/ReactorBase.H +++ b/Source/Reactions/ReactorBase.H @@ -81,11 +81,20 @@ public: void set_typ_vals_ode(const std::vector& ExtTypVals); + void set_eos_parm( + const pele::physics::eos::EosParm* + eosparm) + { + m_eosparm = eosparm; + } + ~ReactorBase() override = default; protected: int verbose{0}; amrex::GpuArray m_typ_vals = {0.0}; + const pele::physics::eos::EosParm* + m_eosparm; }; } // namespace pele::physics::reactions #endif diff --git a/Source/Reactions/ReactorNull.cpp b/Source/Reactions/ReactorNull.cpp index 12ce0547a..8f5396bdb 100644 --- a/Source/Reactions/ReactorNull.cpp +++ b/Source/Reactions/ReactorNull.cpp @@ -40,6 +40,7 @@ ReactorNull::react( #endif int captured_reactor_type = m_reactor_type; + const auto* leosparm = m_eosparm; ParallelFor(box, [=] AMREX_GPU_DEVICE(int i, int j, int k) noexcept { amrex::Real renergy_loc = @@ -60,7 +61,7 @@ ReactorNull::react( } amrex::Real energy_loc = renergy_loc / rho_loc; amrex::Real T_loc = T_in(i, j, k, 0); - auto eos = pele::physics::PhysicsType::eos(); + auto eos = pele::physics::PhysicsType::eos(m_eosparm); if (captured_reactor_type == ReactorTypes::e_reactor_type) { eos.REY2T(rho_loc, energy_loc, Y_loc, T_loc); } else if (captured_reactor_type == ReactorTypes::h_reactor_type) { diff --git a/Source/Reactions/ReactorRK64.cpp b/Source/Reactions/ReactorRK64.cpp index 147a25864..1c7679ee7 100644 --- a/Source/Reactions/ReactorRK64.cpp +++ b/Source/Reactions/ReactorRK64.cpp @@ -64,6 +64,7 @@ ReactorRK64::react( const int captured_nsubsteps_min = rk64_nsubsteps_min; const int captured_nsubsteps_max = rk64_nsubsteps_max; const amrex::Real captured_abstol = absTol; + const auto* leosparm = m_eosparm; RK64Params rkp; amrex::Gpu::DeviceVector v_nsteps(ncells, 0); @@ -103,7 +104,7 @@ ReactorRK64::react( for (int stage = 0; stage < rkp.nstages_rk64; stage++) { utils::fKernelSpec( 0, 1, current_time - time_init, captured_reactor_type, soln_reg, ydot, - rhoe_init, rhoesrc_ext, rYsrc_ext); + rhoe_init, rhoesrc_ext, rYsrc_ext, leosparm); for (int sp = 0; sp < neq; sp++) { error_reg[sp] += rkp.err_rk64[stage] * dt_rk * ydot[sp]; @@ -131,9 +132,9 @@ ReactorRK64::react( rkp.betaerr_rk64 * pow((captured_abstol / max_err), rkp.exp2_rk64); dt_rk = amrex::max(dt_rk_min, dt_rk * change_factor); } + // Don't overstep the integration time + dt_rk = amrex::min(dt_rk, time_out - current_time); } - // Don't overstep the integration time - dt_rk = amrex::min(dt_rk, time_out - current_time); d_nsteps[icell] = nsteps; // copy data back for (int sp = 0; sp < neq; sp++) { @@ -192,6 +193,7 @@ ReactorRK64::react( const int captured_nsubsteps_min = rk64_nsubsteps_min; const int captured_nsubsteps_max = rk64_nsubsteps_max; const amrex::Real captured_abstol = absTol; + const auto* leosparm = m_eosparm; RK64Params rkp; int ncells = static_cast(box.numPts()); @@ -210,21 +212,18 @@ ReactorRK64::react( amrex::Real current_time = time_init; const int neq = (NUM_SPECIES + 1); - amrex::Real rho = 0.0; + auto eos = pele::physics::PhysicsType::eos(leosparm); for (int sp = 0; sp < NUM_SPECIES; sp++) { soln_reg[sp] = rY_in(i, j, k, sp); carryover_reg[sp] = soln_reg[sp]; - rho += rY_in(i, j, k, sp); } - amrex::Real rho_inv = 1.0 / rho; + amrex::Real rho = 0.0, rho_inv = 0.0; amrex::Real mass_frac[NUM_SPECIES] = {0.0}; - for (int sp = 0; sp < NUM_SPECIES; sp++) { - mass_frac[sp] = rY_in(i, j, k, sp) * rho_inv; - } + eos.RY2RRinvY(soln_reg, rho, rho_inv, mass_frac); + amrex::Real temp = T_in(i, j, k, 0); amrex::Real Enrg_loc = rEner_in(i, j, k, 0) * rho_inv; - auto eos = pele::physics::PhysicsType::eos(); if (captured_reactor_type == ReactorTypes::e_reactor_type) { eos.REY2T(rho, Enrg_loc, mass_frac, temp); } else if (captured_reactor_type == ReactorTypes::h_reactor_type) { @@ -255,7 +254,7 @@ ReactorRK64::react( for (int stage = 0; stage < rkp.nstages_rk64; stage++) { utils::fKernelSpec( 0, 1, current_time - time_init, captured_reactor_type, soln_reg, ydot, - rhoe_init, rhoesrc_ext, rYsrc_ext); + rhoe_init, rhoesrc_ext, rYsrc_ext, leosparm); for (int sp = 0; sp < neq; sp++) { error_reg[sp] += rkp.err_rk64[stage] * dt_rk * ydot[sp]; @@ -290,15 +289,11 @@ ReactorRK64::react( // copy data back int icell = (k - lo.z) * len.x * len.y + (j - lo.y) * len.x + (i - lo.x); d_nsteps[icell] = nsteps; - rho = 0.0; for (int sp = 0; sp < NUM_SPECIES; sp++) { rY_in(i, j, k, sp) = soln_reg[sp]; - rho += rY_in(i, j, k, sp); - } - rho_inv = 1.0 / rho; - for (int sp = 0; sp < NUM_SPECIES; sp++) { - mass_frac[sp] = rY_in(i, j, k, sp) * rho_inv; } + eos.RY2RRinvY(soln_reg, rho, rho_inv, mass_frac); + temp = soln_reg[NUM_SPECIES]; rEner_in(i, j, k, 0) = rhoe_init[0] + dt_react * rhoesrc_ext[0]; Enrg_loc = rEner_in(i, j, k, 0) * rho_inv; diff --git a/Source/Reactions/ReactorUtils.H b/Source/Reactions/ReactorUtils.H index 3579b9894..b812cdebc 100644 --- a/Source/Reactions/ReactorUtils.H +++ b/Source/Reactions/ReactorUtils.H @@ -369,19 +369,17 @@ fKernelSpec( amrex::Real* ydot_d, // NOLINT(readability-non-const-parameter) const amrex::Real* rhoe_init, const amrex::Real* rhoesrc_ext, - const amrex::Real* rYs) + const amrex::Real* rYs, + const pele::physics::eos::EosParm* + eosparm = nullptr) { - amrex::Real rho_pt = 0.0; - amrex::GpuArray massfrac = {0.0}; + auto eos = pele::physics::PhysicsType::eos(eosparm); + amrex::Real rho_pt = 0.0, rho_pt_inv = 0.0; + amrex::GpuArray massfrac = {0.0}, massdens = {0.0}; for (int n = 0; n < NUM_SPECIES; n++) { - massfrac[n] = yvec_d[vec_index(n, icell, ncells)]; - rho_pt += massfrac[n]; - } - const amrex::Real rho_pt_inv = 1.0 / rho_pt; - - for (int n = 0; n < NUM_SPECIES; n++) { - massfrac[n] *= rho_pt_inv; + massdens[n] = yvec_d[vec_index(n, icell, ncells)]; } + eos.RY2RRinvY(massdens.data(), rho_pt, rho_pt_inv, massfrac.data()); const amrex::Real nrg_pt = (rhoe_init[icell] + rhoesrc_ext[icell] * dt_save) * rho_pt_inv; @@ -391,7 +389,6 @@ fKernelSpec( amrex::Real Cv_pt = 0.0; amrex::GpuArray ei_pt = {0.0}; - auto eos = pele::physics::PhysicsType::eos(); if (reactor_type == ReactorTypes::e_reactor_type) { eos.REY2T(rho_pt, nrg_pt, massfrac.arr, temp_pt); eos.RTY2Ei(rho_pt, temp_pt, massfrac.arr, ei_pt.arr); From d3e2b872a151f996e2c25a3506febbb6be74b19c Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 19 Jul 2024 11:12:05 -0600 Subject: [PATCH 02/20] fail if trying to use manifold EOS and unsupported reactors --- Source/Reactions/ReactorBase.H | 11 +++++++++-- Source/Reactions/ReactorRK64.H | 7 +++++++ 2 files changed, 16 insertions(+), 2 deletions(-) diff --git a/Source/Reactions/ReactorBase.H b/Source/Reactions/ReactorBase.H index c037f97f5..da93af0c5 100644 --- a/Source/Reactions/ReactorBase.H +++ b/Source/Reactions/ReactorBase.H @@ -81,11 +81,18 @@ public: void set_typ_vals_ode(const std::vector& ExtTypVals); - void set_eos_parm( + // Manifold EOS needs an eosparm - right now that is only propagated through + // the RK64 reactor + virtual void set_eos_parm( const pele::physics::eos::EosParm* eosparm) { - m_eosparm = eosparm; + auto eos = pele::physics::PhysicsType::eos(eosparm); + if (eos.identifier() == "Manifold") { + amrex::Abort("Manifold EOS only supported with ReactorRK64 for now"); + } else { + m_eosparm = eosparm; + } } ~ReactorBase() override = default; diff --git a/Source/Reactions/ReactorRK64.H b/Source/Reactions/ReactorRK64.H index 1c07b7e8b..445c708d4 100644 --- a/Source/Reactions/ReactorRK64.H +++ b/Source/Reactions/ReactorRK64.H @@ -120,6 +120,13 @@ public: rhoE, frcEExt, FC_in, y_vect, vect_energy, FCunt, dt); } + void set_eos_parm( + const pele::physics::eos::EosParm* + eosparm) override + { + m_eosparm = eosparm; + } + private: amrex::Real absTol{1e-10}; int rk64_nsubsteps_guess{10}; From bb1c21e7bb3ca8b15f4e708ed3a7bec6300fbd69 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 19 Jul 2024 11:27:13 -0600 Subject: [PATCH 03/20] fixes for ReactornNull with eosparm --- Source/Reactions/ReactorBase.H | 3 ++- Source/Reactions/ReactorNull.H | 7 +++++++ Source/Reactions/ReactorNull.cpp | 2 +- 3 files changed, 10 insertions(+), 2 deletions(-) diff --git a/Source/Reactions/ReactorBase.H b/Source/Reactions/ReactorBase.H index da93af0c5..741a47fef 100644 --- a/Source/Reactions/ReactorBase.H +++ b/Source/Reactions/ReactorBase.H @@ -89,7 +89,8 @@ public: { auto eos = pele::physics::PhysicsType::eos(eosparm); if (eos.identifier() == "Manifold") { - amrex::Abort("Manifold EOS only supported with ReactorRK64 for now"); + amrex::Abort( + "Manifold EOS only supported with ReactorRK64 and ReactorNull for now"); } else { m_eosparm = eosparm; } diff --git a/Source/Reactions/ReactorNull.H b/Source/Reactions/ReactorNull.H index 2142fffae..f438f62ed 100644 --- a/Source/Reactions/ReactorNull.H +++ b/Source/Reactions/ReactorNull.H @@ -86,6 +86,13 @@ public: rhoE, frcEExt, FC_in, y_vect, vect_energy, FCunt, dt); } + void set_eos_parm( + const pele::physics::eos::EosParm* + eosparm) override + { + m_eosparm = eosparm; + } + private: utils::FlattenOps flatten_ops; int m_reactor_type{0}; diff --git a/Source/Reactions/ReactorNull.cpp b/Source/Reactions/ReactorNull.cpp index 8f5396bdb..a38697c81 100644 --- a/Source/Reactions/ReactorNull.cpp +++ b/Source/Reactions/ReactorNull.cpp @@ -61,7 +61,7 @@ ReactorNull::react( } amrex::Real energy_loc = renergy_loc / rho_loc; amrex::Real T_loc = T_in(i, j, k, 0); - auto eos = pele::physics::PhysicsType::eos(m_eosparm); + auto eos = pele::physics::PhysicsType::eos(leosparm); if (captured_reactor_type == ReactorTypes::e_reactor_type) { eos.REY2T(rho_loc, energy_loc, Y_loc, T_loc); } else if (captured_reactor_type == ReactorTypes::h_reactor_type) { From 54129d62af78c07dd5f589404421b24236732b7a Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Thu, 12 Sep 2024 16:03:25 -0600 Subject: [PATCH 04/20] fix cgs vs mks error in ignition python script --- .../IgnitionDelay/computeIgnitionDelay.py | 32 +++++++++---------- 1 file changed, 16 insertions(+), 16 deletions(-) diff --git a/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py b/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py index 10b9c3b43..f4ba62dbc 100644 --- a/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py +++ b/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py @@ -24,11 +24,11 @@ def parseInputFile(input_filename): return inpt def writeNewInput(oldInput,newInput,dt,ndt): - - with open(oldInput,'r+') as f: + + with open(oldInput,'r+') as f: lines = f.readlines() - with open(newInput,'w+') as f: + with open(newInput,'w+') as f: for line in lines: if line.startswith('ode.dt'): f.write('ode.dt = %.10f' % (dt)) @@ -40,7 +40,7 @@ def writeNewInput(oldInput,newInput,dt,ndt): f.write(line) def writeResult(filename,temp,press,phi,tign,uncertainty): - with open(filename,'w+') as f: + with open(filename,'w+') as f: logMessage = f"T = {temp:.3g} K , P = {press/101325.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" f.write(logMessage) @@ -72,8 +72,8 @@ def readMultiColFile(filename,headerSize=0): group2.add_argument('-v','--verbose', action='store_true', help='verbose') group2.add_argument('-q','--quiet', action='store_true', help='quiet') args = parser.parse_args() - - + + # Read Pele input file inpt = parseInputFile(args.inputFile) dt = float(inpt['ode.dt']) @@ -81,24 +81,24 @@ def readMultiColFile(filename,headerSize=0): press = float(inpt['hr.press']) temp = float(inpt['hr.t0']) phi = float(inpt['hr.equiv_ratio']) - - + + # Process result filePP = 'PPreaction.txt' A1 = readMultiColFile(filePP) ignitionDelayPP = (dt/ndt)*np.amin(np.argwhere(A1[:,1]>(A1[0,1]+400))) - - + + if args.estimate: - if args.verbose: - logMessage = f"Rough estimate: T = {temp:.3g} K , P = {press/101325.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" + if args.verbose: + logMessage = f"Rough estimate: T = {temp:.3g} K , P = {press/1013250.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" print(logMessage) # Write new input file writeNewInput(args.inputFile,'inputs/inputs.0d_refine',ignitionDelayPP*1.1,ndt*2) - - if args.refine: - logMessage = f"T = {temp:.3g} K , P = {press/101325.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" + + if args.refine: + logMessage = f"T = {temp:.3g} K , P = {press/1013250.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" print(logMessage) - writeResult('log',temp,press,phi,ignitionDelayPP,dt/ndt) + writeResult('log',temp,press,phi,ignitionDelayPP,dt/ndt) print("Equivalence ratio calculation assumed you are using Ndodecane") print("Change GPU_misc.H if you are not") From 35ae03c1346dada0261a33756302a4c5b900b0c9 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:28:31 -0600 Subject: [PATCH 05/20] fix species naming in null mechanism --- Mechanisms/Null/mechanism.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/Mechanisms/Null/mechanism.cpp b/Mechanisms/Null/mechanism.cpp index 5652e80cb..e4606e5cd 100644 --- a/Mechanisms/Null/mechanism.cpp +++ b/Mechanisms/Null/mechanism.cpp @@ -14,14 +14,14 @@ void CKSYME_STR(amrex::Vector& ename) { ename.resize(1); - ename[0] = "XO"; + ename[0] = "X0"; } void CKSYMS_STR(amrex::Vector& kname) { kname.resize(NUM_SPECIES); for (int i = 0; i < NUM_SPECIES; ++i) { - kname[0] = "X" + std::to_string(i); + kname[i] = "X" + std::to_string(i); } } From 247281007cee908a18a218066e767c4a777ad241 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:28:58 -0600 Subject: [PATCH 06/20] fix pointer in unused RTY2E manifold EOS function --- Source/Eos/Manifold.H | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Source/Eos/Manifold.H b/Source/Eos/Manifold.H index f8fb3d0cd..792a44310 100644 --- a/Source/Eos/Manifold.H +++ b/Source/Eos/Manifold.H @@ -92,7 +92,7 @@ struct Manifold const amrex::Real /*R*/, const amrex::Real /*T*/, const amrex::Real* /*Y[]*/, - amrex::Real* /*E*/) + amrex::Real /*E*/) { amrex::Error("RTY2E does not have significance for Manifold EOS"); } From 65ae447f950230d2635b11f641891346644147c3 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:29:52 -0600 Subject: [PATCH 07/20] don't do energy stuff for manifold EOS reactions --- Source/Reactions/ReactorUtils.H | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/Source/Reactions/ReactorUtils.H b/Source/Reactions/ReactorUtils.H index b812cdebc..1cb89d8eb 100644 --- a/Source/Reactions/ReactorUtils.H +++ b/Source/Reactions/ReactorUtils.H @@ -387,8 +387,9 @@ fKernelSpec( amrex::Real temp_pt = yvec_d[vec_index(NUM_SPECIES, icell, ncells)]; - amrex::Real Cv_pt = 0.0; + amrex::Real Cv_pt = 1.0; amrex::GpuArray ei_pt = {0.0}; +#ifndef USE_MANIFOLD_EOS if (reactor_type == ReactorTypes::e_reactor_type) { eos.REY2T(rho_pt, nrg_pt, massfrac.arr, temp_pt); eos.RTY2Ei(rho_pt, temp_pt, massfrac.arr, ei_pt.arr); @@ -400,6 +401,7 @@ fKernelSpec( } else { amrex::Abort("Wrong reactor type. Choose between 1 (e) or 2 (h)."); } +#endif amrex::GpuArray cdots_pt = {0.0}; eos.RTY2WDOT(rho_pt, temp_pt, massfrac.arr, cdots_pt.arr); From 8583a85efd5af1eda9f59b4103a0ac89b2da3507 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:31:15 -0600 Subject: [PATCH 08/20] allow ignitionDelay case to run with manifold model --- Testing/Exec/IgnitionDelay/GPU_misc.H | 20 +++++++----- Testing/Exec/IgnitionDelay/main.cpp | 10 +++++- .../Exec/IgnitionDelay/utils/initFunctions.H | 31 +++++++------------ 3 files changed, 34 insertions(+), 27 deletions(-) diff --git a/Testing/Exec/IgnitionDelay/GPU_misc.H b/Testing/Exec/IgnitionDelay/GPU_misc.H index 766ac67c7..8e043041b 100644 --- a/Testing/Exec/IgnitionDelay/GPU_misc.H +++ b/Testing/Exec/IgnitionDelay/GPU_misc.H @@ -23,7 +23,9 @@ initialize_data( amrex::Real t0, amrex::Real equiv_ratio, amrex::Real p, - amrex::GeometryData const& geomdata) noexcept + amrex::GeometryData const& geomdata, + const pele::physics::eos::EosParm* + eosparm) noexcept { const amrex::Real* plo = geomdata.ProbLo(); const amrex::Real* phi = geomdata.ProbHi(); @@ -50,18 +52,21 @@ initialize_data( P[n] = L[n] / 4.0; } // Y + auto eos = pele::physics::PhysicsType::eos(eosparm); + +#ifndef USE_MANIFOLD_EOS for (int n = 0; n < NUM_SPECIES; n++) { X[n] = 0.0; } - // X[O2_ID] = 0.7; - // X[fuel_id] = 0.3; + // Assumes n-Dodecane X[O2_ID] = 1.0 / (equiv_ratio / 18.5 + 1 + 0.79 / 0.21); X[N2_ID] = 0.79 * X[O2_ID] / 0.21; X[fuel_id] = 1.0 - X[O2_ID] - X[N2_ID]; - - auto eos = pele::physics::PhysicsType::eos(); - eos.X2Y(&X[0], &Y[0]); +#else + Y[0] = 0.0; // Progress variable + Y[1] = 1.0; // Density +#endif // T temp = t0; @@ -69,7 +74,8 @@ initialize_data( // std::sin(2.0*pi*y/P[1]); if (energy_type == 1) { // get rho and E - eos.PYT2RE(pressure, &Y[0], temp, density, energy); + eos.PYT2R(pressure, &Y[0], temp, density); + eos.RTY2E(density, temp, &Y[0], energy); } else { // get rho and H eos.PYT2R(pressure, &Y[0], temp, density); diff --git a/Testing/Exec/IgnitionDelay/main.cpp b/Testing/Exec/IgnitionDelay/main.cpp index 702380309..93a400644 100644 --- a/Testing/Exec/IgnitionDelay/main.cpp +++ b/Testing/Exec/IgnitionDelay/main.cpp @@ -69,6 +69,13 @@ main(int argc, char* argv[]) use_typ_vals, ncells, max_grid_size, t0, equiv_ratio, press, outputFolderHR); + // initialize eosparm (only really needed for manifold EOS) + pele::physics::PeleParams< + pele::physics::eos::EosParm> + eos_parms; + eos_parms.initialize(); + auto const* leosparm = eos_parms.device_parm(); + // Assign Fuel ID int fuel_idx; getFuelID(fuel_name, fuel_idx); @@ -78,6 +85,7 @@ main(int argc, char* argv[]) std::unique_ptr reactor = pele::physics::reactions::ReactorBase::create(chem_integrator); reactor->init(ode_iE, ode_ncells); + reactor->set_eos_parm(leosparm); // only needed for manifold BL_PROFILE_VAR_STOP(reactInfo); // Initialize Geometry @@ -99,7 +107,7 @@ main(int argc, char* argv[]) initializeData( num_grow, mf, rY_source_ext, mfE, rY_source_energy_ext, t0, equiv_ratio, press, fctCount, dummyMask, finest_level, geoms, grids, dmaps, fuel_idx, - ode_iE); + ode_iE, leosparm); // ~~~~ Reac amrex::Print() << " \n STARTING THE ADVANCE \n"; diff --git a/Testing/Exec/IgnitionDelay/utils/initFunctions.H b/Testing/Exec/IgnitionDelay/utils/initFunctions.H index 5c32a6b86..aeb2229f9 100644 --- a/Testing/Exec/IgnitionDelay/utils/initFunctions.H +++ b/Testing/Exec/IgnitionDelay/utils/initFunctions.H @@ -121,23 +121,14 @@ parseInput( void getFuelID(std::string& fuel_name, int& fuel_idx) { - - /* Mixture info */ - fuel_idx = -1; - if (fuel_name == "H2") { - fuel_idx = H2_ID; -#ifdef CH4_ID - } else if (fuel_name == "CH4") { - fuel_idx = CH4_ID; -#endif -#ifdef NC12H26_ID - } else if (fuel_name == "NC12H26") { - fuel_idx = NC12H26_ID; -#endif -#ifdef IC8H18_ID - } else if (fuel_name == "IC8H18") { - fuel_idx = IC8H18_ID; -#endif + amrex::Vector spec_names; + pele::physics::eos::speciesNames( + spec_names); + fuel_idx = std::find(spec_names.begin(), spec_names.end(), fuel_name) - + spec_names.begin(); + if (fuel_idx >= spec_names.size()) { + amrex::Abort( + "Requeted fuel species (" + fuel_name + ") not found in mechanism"); } } @@ -213,7 +204,9 @@ initializeData( amrex::Vector& grids, amrex::Vector& dmaps, int& fuel_idx, - int& ode_iE) + int& ode_iE, + const pele::physics::eos::EosParm* + eosparm) { BL_PROFILE_VAR("main::initialize_data()", InitData); // ----------------------------------------------------------------------------- @@ -254,7 +247,7 @@ initializeData( box, [=] AMREX_GPU_DEVICE(int i, int j, int k) noexcept { initialize_data( i, j, k, fuel_idx, ode_iE, rY_a, rYs_a, E_a, rE_a, t0, equiv_ratio, - p, geomdata); + p, geomdata, eosparm); }); } } From 4ee4c2e60d543d45d2eb28fb1febe65e57273021 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:31:50 -0600 Subject: [PATCH 09/20] allow slightly more uncertainty for ignition delay so manifold passes --- Testing/Exec/IgnitionDelay/check_ignDelay.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Testing/Exec/IgnitionDelay/check_ignDelay.py b/Testing/Exec/IgnitionDelay/check_ignDelay.py index 2b8ccc128..18e3cb2b0 100644 --- a/Testing/Exec/IgnitionDelay/check_ignDelay.py +++ b/Testing/Exec/IgnitionDelay/check_ignDelay.py @@ -18,7 +18,7 @@ def readResult(filename): tIgn,uncertainty = readResult('log') # Compare to theoretical value - if abs(tIgn-0.0763)>10*uncertainty: + if abs(tIgn-0.0763)>15*uncertainty: sys.exit(1) else: sys.exit(0) From 79cd988c608c80ab521967bd20794ded80df810c Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:32:53 -0600 Subject: [PATCH 10/20] ignition delay inputs for manifold --- Testing/Exec/IgnitionDelay/exec_ignDelay.sh | 8 ++--- .../IgnitionDelay/inputs/inputs.0d_manifold | 29 +++++++++++++++++++ 2 files changed, 32 insertions(+), 5 deletions(-) create mode 100644 Testing/Exec/IgnitionDelay/inputs/inputs.0d_manifold diff --git a/Testing/Exec/IgnitionDelay/exec_ignDelay.sh b/Testing/Exec/IgnitionDelay/exec_ignDelay.sh index db2ca9a75..a9fd3a766 100644 --- a/Testing/Exec/IgnitionDelay/exec_ignDelay.sh +++ b/Testing/Exec/IgnitionDelay/exec_ignDelay.sh @@ -18,12 +18,10 @@ else echo INFO: Using $execname to compute ignition delay # Rough estimate of ignition time - $execname inputs/inputs.0d_firstpass - python computeIgnitionDelay.py -v -est -f inputs/inputs.0d_firstpass - + $execname inputs/inputs.0d_$1 + python computeIgnitionDelay.py -v -est -f inputs/inputs.0d_$1 + # Refined estimate of ignition time $execname inputs/inputs.0d_refine python computeIgnitionDelay.py -ref -f inputs/inputs.0d_refine fi - - diff --git a/Testing/Exec/IgnitionDelay/inputs/inputs.0d_manifold b/Testing/Exec/IgnitionDelay/inputs/inputs.0d_manifold new file mode 100644 index 000000000..a69f74b57 --- /dev/null +++ b/Testing/Exec/IgnitionDelay/inputs/inputs.0d_manifold @@ -0,0 +1,29 @@ +ncells = 1 1 1 +max_grid_size = 1 +fuel_name = X0 # NOT USED +reactFormat = Array4 +#reactFormat = 1dArray +chem_integrator = "ReactorRK64" + +ode.dt = 1 +ode.ndt = 2000 +ode.reactor_type = 2 # 1=full e, 2=full h +ode.verbose = 1 +ode.use_typ_vals = 0 + +manifold.model = Table +manifold.table.filename = ../../../Support/CMLM/autoignition.ctb +manifold.table.v = 2 +manifold.nominal_pressure_cgs = 5066250.0 +manifold.compute_temperature = 1 +manifold.has_mani_src = 1 + +amrex.fpe_trap_invalid = 1 +amrex.fpe_trap_zero = 1 +amrex.fpe_trap_overflow = 1 + +# 1013250.0 * patm +hr.press = 5066250.0 +hr.t0 = 600 +hr.equiv_ratio = 7.928571428571429 +hr.outputFolderHR = ./ From 10b7dff03c3d4556d7fbb492f2b8d1da068b42e3 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:36:22 -0600 Subject: [PATCH 11/20] run manifold reactor in CI --- .github/workflows/ci.yml | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 71ad896b2..82d70568b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -271,7 +271,11 @@ jobs: pip install numpy ccache -z make -j ${{env.NPROCS}} Eos_Model=Fuego Chemistry_Model=dodecane_lu TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} - bash exec_ignDelay.sh + bash exec_ignDelay.sh firstpass + python check_ignDelay.py + if [ $? -ne 0 ]; then exit 1; fi; \ + make -j ${{env.NPROCS}} Eos_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} + bash exec_ignDelay.sh manifold python check_ignDelay.py if [ $? -ne 0 ]; then exit 1; fi; \ fi; From 8900aaabd94f96cc833bfd456a4c8a4c3f446f3d Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 15:53:42 -0600 Subject: [PATCH 12/20] add chemtable for ignition --- Support/CMLM/autoignition.ctb | Bin 0 -> 144332 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 Support/CMLM/autoignition.ctb diff --git a/Support/CMLM/autoignition.ctb 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zY;>2jmI?Kcq;e(!bMJusvnko9Pg5b|%hP7>bQ%;anFl{j_yOIWS6JOvhrvbW;mz*K zQ6NidO|ktMgRMocH@N}hkZibg(c#26=sAgM`Lc|`&ETJcLzW|8bUiWPN5H>4{6tu; z$8H3`^L~jBbr?1+`n=vw(t#Y#%2&7h2WabOkze2J2R@c?*UNYhkZx#xy2L^OXVpd) z+L?MFb9skoE)iiYCGOM0dxTv7mSoW?D5zsec&I0R5CM11YR%LLqMPJqPLn2(PKCnu zP19+_7IBw-(|;CKn<=bZ5S>RcQhkb5k_^P>Qa>%*z(DG%3M1GQ15vzX!&*HVNPKTs}e2@ROv=Ke_h4}=b8~eW@K$}rx?{R zKf7BgkqP6|ziduyHNjisjaxUSyWz^4>=Jj%AQYv9(;cof9)r*#s@a}DC=yld# z5WUY>Usdim%nG>&s+-J1alyIhZ#)c`kG~^b@|6LC!>`=@HWpy0`}lP1 Date: Fri, 13 Sep 2024 15:54:04 -0600 Subject: [PATCH 13/20] fix CI for manifold integration --- .github/workflows/ci.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 82d70568b..f79b74f0e 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -274,6 +274,8 @@ jobs: bash exec_ignDelay.sh firstpass python check_ignDelay.py if [ $? -ne 0 ]; then exit 1; fi; \ + rm log PPreaction.txt inputs/input.0d_refine + make realclean make -j ${{env.NPROCS}} Eos_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} bash exec_ignDelay.sh manifold python check_ignDelay.py From 0c86cb551b3085b34ac6fc9145a9cbce22ab4660 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 16:12:11 -0600 Subject: [PATCH 14/20] fix typo --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index f79b74f0e..8177b5e9b 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -274,7 +274,7 @@ jobs: bash exec_ignDelay.sh firstpass python check_ignDelay.py if [ $? -ne 0 ]; then exit 1; fi; \ - rm log PPreaction.txt inputs/input.0d_refine + rm log PPreaction.txt inputs/inputs.0d_refine make realclean make -j ${{env.NPROCS}} Eos_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} bash exec_ignDelay.sh manifold From 3658850a037664b9802f98b203da8484775ac454 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 16:22:55 -0600 Subject: [PATCH 15/20] another CI fix --- .github/workflows/ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 8177b5e9b..d94b4c2bb 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -276,7 +276,7 @@ jobs: if [ $? -ne 0 ]; then exit 1; fi; \ rm log PPreaction.txt inputs/inputs.0d_refine make realclean - make -j ${{env.NPROCS}} Eos_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} + make -j ${{env.NPROCS}} Eos_Model=Manifold Transport_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} bash exec_ignDelay.sh manifold python check_ignDelay.py if [ $? -ne 0 ]; then exit 1; fi; \ From 809d138e13aa80e3853535976b2e6ed45aef56cf Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 16:50:25 -0600 Subject: [PATCH 16/20] update README --- Testing/Exec/IgnitionDelay/README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Testing/Exec/IgnitionDelay/README.md b/Testing/Exec/IgnitionDelay/README.md index 59d2330bf..cc6a91cab 100644 --- a/Testing/Exec/IgnitionDelay/README.md +++ b/Testing/Exec/IgnitionDelay/README.md @@ -19,4 +19,4 @@ Ignition delay will call the Pele executable find in this directory. If you have 3. Adjust your parameters in `inputs/inputs.0d_firstpass` -4. Execute `bash exec_ignDelay.sh`. The result is outputted in `log`. +4. Execute `bash exec_ignDelay.sh firstpass`. The result is outputted in `log`. From ea128d05912ddb4c67a90a41158a348d7bea9cbd Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 13 Sep 2024 17:08:05 -0600 Subject: [PATCH 17/20] deallocate eosparms in tests --- Testing/Exec/EosEval/main.cpp | 2 ++ Testing/Exec/IgnitionDelay/main.cpp | 2 ++ 2 files changed, 4 insertions(+) diff --git a/Testing/Exec/EosEval/main.cpp b/Testing/Exec/EosEval/main.cpp index 9c93eea19..f1fb203d1 100644 --- a/Testing/Exec/EosEval/main.cpp +++ b/Testing/Exec/EosEval/main.cpp @@ -190,6 +190,8 @@ main(int argc, char* argv[]) amrex::WriteSingleLevelPlotfile( outfile, VarPlt, plt_VarsName, geom, 0.0, 0); } + + eos_parms.deallocate(); } amrex::Finalize(); diff --git a/Testing/Exec/IgnitionDelay/main.cpp b/Testing/Exec/IgnitionDelay/main.cpp index 93a400644..66d417354 100644 --- a/Testing/Exec/IgnitionDelay/main.cpp +++ b/Testing/Exec/IgnitionDelay/main.cpp @@ -166,6 +166,8 @@ main(int argc, char* argv[]) amrex::ParallelDescriptor::ReduceRealMax( run_time, amrex::ParallelDescriptor::IOProcessorNumber()); amrex::Print() << " \n >> React::main() " << run_time << "\n\n"; + + eos_parms.deallocate(); } #ifdef AMREX_USE_GPU amrex::sundials::Finalize(); From d8063e0c1bb9528fcf36d655f5002a82dc1958ad Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Fri, 20 Sep 2024 13:10:26 -0600 Subject: [PATCH 18/20] fux typo in README --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index f16f54d2b..67dc3685d 100644 --- a/README.md +++ b/README.md @@ -15,7 +15,7 @@ PelePhysics contains C++ source code for the following physics and other modules * *Reactions*: Routines for substepped integration of stiff chemical systems, including with CVODE * *Spray*: Lagrangian spray droplet library, formerly part of [PeleMP](https://github.com/AMReX-Combustion/PeleMP) * *Soot*: An implementation of the Hybrid Method of Moments soot model, formerly part of [PeleMP](https://github.com/AMReX-Combustion/PeleMP) -* *Radiation*: Raidative heat transfer model based on the spherical harmonics method, formerly [PeleRad](https://github.com/AMReX-Combustion/PeleRad) +* *Radiation*: Radiative heat transfer model based on the spherical harmonics method, formerly [PeleRad](https://github.com/AMReX-Combustion/PeleRad) * *Utility*: Several handy modules for data management across other Pele codes Additionally, PelePhysics contains a variety of stand-alone tools to aid in Pele simulation workflows, found in the `Support` directory. From 9fea10d21a49f5f0fb800760c4a024fc792aca90 Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Mon, 23 Sep 2024 11:01:27 -0600 Subject: [PATCH 19/20] fix pressure unit conversion in writeResult --- Testing/Exec/IgnitionDelay/computeIgnitionDelay.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py b/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py index f4ba62dbc..12ae2c8a3 100644 --- a/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py +++ b/Testing/Exec/IgnitionDelay/computeIgnitionDelay.py @@ -41,7 +41,7 @@ def writeNewInput(oldInput,newInput,dt,ndt): def writeResult(filename,temp,press,phi,tign,uncertainty): with open(filename,'w+') as f: - logMessage = f"T = {temp:.3g} K , P = {press/101325.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" + logMessage = f"T = {temp:.3g} K , P = {press/1013250.0:.3g} atm, Phi = {phi:.3g}, tIgn = {ignitionDelayPP:.3g} +/- {dt/ndt:.3g} s" f.write(logMessage) def readMultiColFile(filename,headerSize=0): From 4e116e24e1e90d7c71f1e9bb7acc157bbdcd850e Mon Sep 17 00:00:00 2001 From: Bruce Perry Date: Mon, 23 Sep 2024 11:06:18 -0600 Subject: [PATCH 20/20] add user arguments for check_igndelay function --- .github/workflows/ci.yml | 2 +- Testing/Exec/IgnitionDelay/check_ignDelay.py | 10 +++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index d94b4c2bb..f43d67bd4 100644 --- a/.github/workflows/ci.yml +++ b/.github/workflows/ci.yml @@ -278,7 +278,7 @@ jobs: make realclean make -j ${{env.NPROCS}} Eos_Model=Manifold Transport_Model=Manifold Manifold_Dim=1 Chemistry_Model=Null TINY_PROFILE=TRUE USE_CCACHE=TRUE ${{matrix.amrex_build_args}} bash exec_ignDelay.sh manifold - python check_ignDelay.py + python check_ignDelay.py 0.0766 10 if [ $? -ne 0 ]; then exit 1; fi; \ fi; make realclean diff --git a/Testing/Exec/IgnitionDelay/check_ignDelay.py b/Testing/Exec/IgnitionDelay/check_ignDelay.py index 18e3cb2b0..8dfca610a 100644 --- a/Testing/Exec/IgnitionDelay/check_ignDelay.py +++ b/Testing/Exec/IgnitionDelay/check_ignDelay.py @@ -14,11 +14,19 @@ def readResult(filename): if __name__=="__main__": + # Two arguments: intended correct value and uncertainty factor + if len(sys.argv) > 1: + correct_value = float(sys.argv[1]) + uncertainty_factor = float(sys.argv[2]) + else: + correct_value = 0.0763 + uncertainty_factor = 10.0 + # Read ignition delay output tIgn,uncertainty = readResult('log') # Compare to theoretical value - if abs(tIgn-0.0763)>15*uncertainty: + if abs(tIgn-correct_value)>uncertainty_factor*uncertainty: sys.exit(1) else: sys.exit(0)