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Small fixes - main_driver.cpp and MFsurfchem #187

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Small fixes - main_driver.cpp and MFsurfchem #187

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d814f0a
error message for do_1D
HyuntaeJung Mar 12, 2025
8ff61b6
MFsurfchem - use ads_wall_dir for the calculation of Ntot
HyuntaeJung Mar 12, 2025
938de37
fix GNUmakefile in exec/compressible_stag_mui
HyuntaeJung Mar 12, 2025
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27 changes: 15 additions & 12 deletions exec/compressible_stag_mui/GNUmakefile
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Original file line number Diff line number Diff line change
Expand Up @@ -3,21 +3,24 @@
AMREX_HOME ?= ../../../amrex/
MUI_HOME ?= ../../src_mui/

BL_NO_FORT = TRUE
DEBUG = FALSE
USE_MPI = TRUE
USE_OMP = FALSE
USE_CUDA = FALSE
USE_HIP = FALSE
COMP = gnu
DIM = 3
TINY_PROFILE = FALSE
USE_MUI = TRUE
USE_SLURM = FALSE
USE_AMREX_MPMD = TRUE
MAX_SPEC = 8
MAX_REAC = 5
USE_FFT = TRUE

USE_PARTICLES = FALSE
DO_TURB = FALSE

USE_MUI = FALSE
USE_SLURM = FALSE
USE_AMREX_MPMD = TRUE

ifeq ($(MAKECMDGOALS),spk)
EBASE = spk
Expand Down Expand Up @@ -101,18 +104,18 @@ $(srcTempDir)/main_spk.cpp: SPPARKS_MUI/main.cpp

spk: $(executable)

else
ifeq ($(findstring cgpu, $(HOST)), cgpu)
CXXFLAGS += $(FFTW)
endif
endif

ifeq ($(USE_CUDA),TRUE)
LIBRARIES += -lcufft
else
LIBRARIES += -L$(FFTW_DIR) -lfftw3_mpi -lfftw3
ifeq ($(USE_FFT),TRUE)
ifeq ($(USE_CUDA),FALSE)
LIBRARIES += -L$(FFTW_DIR) -lfftw3_mpi -lfftw3f -lfftw3
endif
endif

ifeq ($(DO_TURB), TRUE)
DEFINES += -DTURB
endif

ifeq ($(USE_MUI), TRUE)
DEFINES += -DMUI
endif
Expand Down
6 changes: 3 additions & 3 deletions src_MFsurfchem/MFsurfchem_functions.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -110,7 +110,7 @@ void init_surfcov(MultiFab& surfcov, const amrex::Geometry& geom)
{
if ( (ads_wall_dir == 0 && i == 0) || (ads_wall_dir == 1 && j == 0) || (ads_wall_dir == 2 && k == 0) ) {
if (stoch_surfcov0==1) {
amrex::Real Ntot = rint(surf_site_num_dens*dx[0]*dx[1]); // total number of reactive sites
amrex::Real Ntot = rint(surf_site_num_dens*dx[(ads_wall_dir+1)%3]*dx[(ads_wall_dir+2)%3]); // total number of reactive sites
GpuArray<int,MAX_SPECIES> Nocc;

for (int m=0;m<n_ads_spec;m++) Nocc[m] = 0;
Expand Down Expand Up @@ -154,7 +154,7 @@ void sample_MFsurfchem(MultiFab& cu, MultiFab& prim, MultiFab& surfcov, MultiFab
const Array4<Real> & dNads_arr = dNads.array(mfi);
const Array4<Real> & dNdes_arr = dNdes.array(mfi);

amrex::Real Ntot = surf_site_num_dens*dx[0]*dx[1]; // total number of reactive sites
amrex::Real Ntot = surf_site_num_dens*dx[(ads_wall_dir+1)%3]*dx[(ads_wall_dir+2)%3]; // total number of reactive sites

amrex::ParallelForRNG(bx, [=] AMREX_GPU_DEVICE (int i, int j, int k, RandomEngine const& engine) noexcept
{
Expand Down Expand Up @@ -217,7 +217,7 @@ void update_MFsurfchem(MultiFab& cu, MultiFab& prim, MultiFab& surfcov, MultiFab
const Array4<Real> & dNads_arr = dNads.array(mfi);
const Array4<Real> & dNdes_arr = dNdes.array(mfi);

amrex::Real Ntot = surf_site_num_dens*dx[0]*dx[1]; // total number of reactive sites
amrex::Real Ntot = surf_site_num_dens*dx[(ads_wall_dir+1)%3]*dx[(ads_wall_dir+2)%3]; // total number of reactive sites
amrex::ParallelFor(bx, [=] AMREX_GPU_DEVICE (int i, int j, int k) noexcept
{
if ( (ads_wall_dir == 0 && i == 0) || (ads_wall_dir == 1 && j == 0) || (ads_wall_dir == 2 && k == 0) ) {
Expand Down
2 changes: 1 addition & 1 deletion src_compressible_stag/main_driver.cpp
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Expand Up @@ -135,7 +135,7 @@ void main_driver(const char* argv)
if (n_cells[0] == 1 && n_cells[1] > 1 && n_cells[2] == 1) {
Abort("Cannot run a 1D simulation in the y-direcion; use n_cells[0]>1");
}
if (n_cells[0] > 1 && n_cells[1] == 1 && n_cells[2] == 1) {
if (n_cells[0] > 1 && n_cells[1] == 1 && n_cells[2] == 1 && do_1D == 0) {
Abort("1D simulations in the x-direction requires do_1D=1");
}
//**********************************************************************
Expand Down