diff --git a/CMakeLists.txt b/CMakeLists.txt index 788097ae3..826d2d5a5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -144,13 +144,30 @@ if(ENABLE_TCHEM) PATHS $ENV{TINES_PATH}/lib64 $ENV{TINES_PATH}/lib) include_directories(${TINES_INCLUDE_DIR}) set(CPP_LIB -lstdc++) -# find_path(LAPACK_INCLUDE_DIR lapack.h -# DOC "LAPACK include directory" -# PATHS $ENV{LAPACK_PATH}/include) find_library(LAPACK_LIB openblas - PATHS $ENV{LAPACK_PATH}/lib) -# include_directories(${LAPACK_INCLUDE_DIR}) - option(ENABLE_TCHEM_GPU "Enable TChem GPU chemistry support" OFF) + PATHS $ENV{LAPACK_PATH}/lib $ENV{LAPACK_PATH}/lib64) + find_path(SUNDIALS_INCLUDE_DIR cvode/cvode.h + DOC "SUNDIALS include directory (must have cvode/, sundials/, nvector/ subdirs)" + PATHS $ENV{SUNDIALS_HOME}/include /opt/local/include /usr/local/include) + find_library(SUNDIALS_NVECSERIAL_LIB sundials_nvecserial + DOC "SUNDIALS serial vector library" + PATHS $ENV{SUNDIALS_HOME}/lib $ENV{SUNDIALS_HOME}/lib64 /opt/local/lib /usr/local/lib) + find_library(SUNDIALS_CVODE_LIB sundials_cvode + DOC "SUNDIALS CVODE library" + PATHS $ENV{SUNDIALS_HOME}/lib $ENV{SUNDIALS_HOME}/lib64 /opt/local/lib /usr/local/lib) + find_library(SUNDIALS_CORE_LIB sundials_core + DOC "SUNDIALS core library" + PATHS $ENV{SUNDIALS_HOME}/lib $ENV{SUNDIALS_HOME}/lib64 /opt/local/lib /usr/local/lib) + set(SUNDIALS_LIBS ${SUNDIALS_NVECSERIAL_LIB} ${SUNDIALS_CVODE_LIB} ${SUNDIALS_CORE_LIB}) + include_directories(${SUNDIALS_INCLUDE_DIR}) + + if (NOT DEFINED ENABLE_TCHEM_GPU) + option(ENABLE_TCHEM_GPU "Enable TChem GPU chemistry support" OFF) + endif() + if (DEFINED ENABLE_TCHEM_GPU) + set(TCHEM_GPU_BACKEND "CUDA" CACHE STRING "GPU backend: CUDA or HIP") + endif() + endif() ###################################################################### @@ -239,24 +256,31 @@ add_library(partmclib src/aero_state.F90 src/integer_varray.F90 ${SUNDIALS_SRC} ${GSL_SRC} ${TCHEM_SRC} ${C_SORT_SRC}) -target_link_libraries(partmclib ${NETCDF_LIBS} ${SUNDIALS_LIBS} +target_link_libraries(partmclib PUBLIC ${NETCDF_LIBS} ${MOSAIC_LIB} ${GSL_LIBS} ${CAMP_LIB} ${TCHEM_LIB} ${YAML_LIB} - ${KOKKOS_LIB} ${KOKKOSKERNEL_LIB} ${TINES_LIB} ${CPP_LIB} ${LAPACK_LIB}) + ${KOKKOS_LIB} ${KOKKOSKERNEL_LIB} ${TINES_LIB} ${CPP_LIB} ${LAPACK_LIB} ${SUNDIALS_LIBS}) if (ENABLE_TCHEM) - find_package(OpenMP REQUIRED) - if (ENABLE_TCHEM_GPU) - add_link_options(${OpenMP_CXX_FLAGS}) - else() - add_link_options(${OpenMP_Fortran_FLAGS}) - endif() - include(FindThreads) - target_link_libraries(partmclib ${CMAKE_THREAD_LIBS_INIT} ${CMAKE_DL_LIBS}) + find_package(OpenMP REQUIRED) + find_package(Threads REQUIRED) + if (ENABLE_TCHEM_GPU) + target_link_libraries(partmclib PRIVATE OpenMP::OpenMP_CXX) + if(TCHEM_GPU_BACKEND STREQUAL "CUDA") + find_package(CUDAToolkit REQUIRED) + target_link_libraries(partmclib PRIVATE CUDA::cuda_driver) + elseif(TCHEM_GPU_BACKEND STREQUAL "HIP") + find_package(hip REQUIRED) + target_link_libraries(partmclib PRIVATE hip::host) + endif() + else() + target_link_libraries(partmclib PRIVATE OpenMP::OpenMP_Fortran) + endif() + target_link_libraries(partmclib PRIVATE ${CMAKE_THREAD_LIBS_INIT} ${CMAKE_DL_LIBS}) endif() set_target_properties(partmclib PROPERTIES OUTPUT_NAME partmc) if (ENABLE_TCHEM_GPU) - add_link_options(${OpenMP_CXX_FLAGS}) + target_link_options(partmclib PRIVATE ${OpenMP_CXX_FLAGS}) set_target_properties(partmclib PROPERTIES LINKER_LANGUAGE CXX) endif() diff --git a/Dockerfile.tchem b/Dockerfile.tchem index e31123791..f876b71db 100644 --- a/Dockerfile.tchem +++ b/Dockerfile.tchem @@ -2,6 +2,7 @@ FROM ubuntu:22.04 ARG BUILD_TYPE=RELEASE ARG SACADO=ON +ARG PARALLEL_JOBS=2 RUN echo "BUILD TYPE:" ${BUILD_TYPE} RUN echo "SACADO:" ${SACADO} @@ -41,14 +42,31 @@ RUN cmake -S /tchem_dir/external/Tines/ext/kokkos -B /build/kokkos_build \ -DKokkos_ENABLE_CUDA_CONSTEXPR=OFF \ -DKokkos_ENABLE_CUDA_LAMBDA=OFF WORKDIR /build/kokkos_build/ -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ + && make install + +RUN cmake -S /tchem_dir/external/kokkos-kernels -B /build/kokkoskernels_build \ + -DCMAKE_INSTALL_PREFIX="/install/kokkoskernels_install" \ + -DCMAKE_CXX_COMPILER=g++ \ + -DCMAKE_CXX_FLAGS="-g" \ + -DCMAKE_EXE_LINKER_FLAGS="-lgfortran" \ + -DKokkosKernels_ENABLE_EXAMPLES=OFF \ + -DKokkosKernels_ENABLE_EXPERIMENTAL=OFF \ + -DKokkosKernels_ENABLE_TESTS=OFF \ + -DKokkosKernels_ENABLE_COMPONENT_BLAS=OFF \ + -DKokkosKernels_ENABLE_COMPONENT_GRAPH=OFF \ + -DKokkosKernels_ENABLE_COMPONENT_LAPACK=OFF \ + -DCMAKE_BUILD_TYPE=${BUILD_TYPE} \ + -DKokkos_ROOT=/install/kokkos_install +WORKDIR /build/kokkoskernels_build +RUN make -j${PARALLEL_JOBS} \ && make install RUN cmake -S /tchem_dir/external/Tines/ext/gtest -B /build/gtest_build \ -DCMAKE_INSTALL_PREFIX="/install/gtest_install" \ -DCMAKE_CXX_COMPILER=g++ WORKDIR /build/gtest_build -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ && make install RUN cmake -S /tchem_dir/external/Tines/ext/yaml -B /build//yaml_build \ @@ -59,7 +77,7 @@ RUN cmake -S /tchem_dir/external/Tines/ext/yaml -B /build//yaml_build \ -DCMAKE_EXE_LINKER_FLAGS="" \ -DCMAKE_BUILD_TYPE=RELEASE WORKDIR /build/yaml_build -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ && make install RUN cmake -S /tchem_dir/external/Sundials -B /build/sundials_build \ @@ -70,9 +88,13 @@ RUN cmake -S /tchem_dir/external/Sundials -B /build/sundials_build \ -DCMAKE_C_FLAGS="-g" \ -DCMAKE_EXE_LINKER_FLAGS="" \ -DENABLE_CALIPER:BOOL=OFF \ + -DENABLE_KOKKOS=ON \ + -DKokkos_DIR=/install/kokkos_install \ + -DENABLE_KOKKOS_KERNELS=ON \ + -DKokkosKernels_DIR=/install/kokkoskernels_install \ -DCMAKE_BUILD_TYPE=RELEASE WORKDIR /build/sundials_build -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ && make install RUN cmake -S /tchem_dir/external/Skywalker -B /build/skywalker_build \ @@ -82,7 +104,7 @@ RUN cmake -S /tchem_dir/external/Skywalker -B /build/skywalker_build \ -DSKYWALKER_PRECISION=double \ -DCMAKE_BUILD_TYPE=RELEASE WORKDIR /build/skywalker_build -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ && make install RUN cmake -S /tchem_dir/external/Tines/src -B /build/tines_build \ @@ -102,28 +124,9 @@ RUN cmake -S /tchem_dir/external/Tines/src -B /build/tines_build \ -DOPENBLAS_INSTALL_PATH=`/usr/lib64` \ -DGTEST_INSTALL_PATH=/install/gtest_install WORKDIR /build/tines_build -RUN make -j \ - && make install - -RUN cmake -S /tchem_dir/external/kokkos-kernels -B /build/kokkoskernels_build \ - -DCMAKE_INSTALL_PREFIX="/install/kokkoskernels_install" \ - -DCMAKE_CXX_COMPILER=g++ \ - -DCMAKE_CXX_FLAGS="-g" \ - -DCMAKE_EXE_LINKER_FLAGS="-lgfortran" \ - -DKokkosKernels_ENABLE_EXAMPLES=OFF \ - -DKokkosKernels_ENABLE_EXPERIMENTAL=OFF \ - -DKokkosKernels_ENABLE_TESTS=OFF \ - -DKokkosKernels_ENABLE_COMPONENT_BLAS=OFF \ - -DKokkosKernels_ENABLE_COMPONENT_GRAPH=OFF \ - -DKokkosKernels_ENABLE_COMPONENT_LAPACK=OFF \ - -DCMAKE_BUILD_TYPE=${BUILD_TYPE} \ - -DKokkos_ROOT=/install/kokkos_install -WORKDIR /build/kokkoskernels_build -RUN make -j4 \ +RUN make -j${PARALLEL_JOBS} \ && make install - - RUN cmake -S /tchem_dir/src -B /tchem_build \ -DCMAKE_INSTALL_PREFIX=/tchem_install \ -DCMAKE_CXX_COMPILER=g++ \ @@ -137,15 +140,15 @@ RUN cmake -S /tchem_dir/src -B /tchem_build \ -DTCHEM_ATM_ENABLE_SACADO_JACOBIAN_ATMOSPHERIC_CHEMISTRY=${SACADO} \ -DKOKKOS_INSTALL_PATH=/install/kokkos_install \ -DTINES_INSTALL_PATH=/install/tines_install \ + -DSUNDIALS_INSTALL_PATH=/install/sundials_install \ -DTCHEM_ATM_ENABLE_SKYWALKER=ON \ -DTCHEM_ATM_ENABLE_REAL_TYPE="double" \ -DSKYWALKER_INSTALL_PATH=/install/skywalker_install \ -DTCHEM_ATM_ENABLE_KOKKOSKERNELS=ON \ -DKOKKOSKERNELS_INSTALL_PATH=/install/kokkoskernels_install \ - -DTCHEM_ATM_ENABLE_SKYWALKER=ON \ -DGTEST_INSTALL_PATH=/install/gtest_install WORKDIR /tchem_build -RUN make -j \ +RUN make -j${PARALLEL_JOBS} \ && make install #RUN export FC=gfortran \ @@ -169,7 +172,6 @@ RUN cd /build \ -DCMAKE_Fortran_FLAGS_RELEASE="-O2 -g -Werror -fimplicit-none -Wall -Wextra -Wconversion -Wunderflow -Wimplicit-interface -Wno-compare-reals -Wno-unused -Wno-unused-parameter -Wno-unused-dummy-argument -fbounds-check --coverage" \ -D ENABLE_GSL:BOOL=TRUE \ -D ENABLE_TCHEM:BOOL=TRUE \ - -D ENABLE_SUNDIALS:BOOL=TRUE \ -DCMAKE_C_FLAGS="-lpthread -ldl -fopenmp" \ -DCMAKE_Fortran_FLAGS="-lpthread -ldl -fopenmp" \ /partmc \ diff --git a/src/run_part.F90 b/src/run_part.F90 index 2c380e713..d36376406 100644 --- a/src/run_part.F90 +++ b/src/run_part.F90 @@ -593,18 +593,12 @@ subroutine spec_file_read_run_part(file, run_part_opt, aero_data, & call spec_file_read_gas_state(sub_file, gas_data, gas_state_init) call spec_file_close(sub_file) - if (.not. run_part_opt%do_camp_chem) then - call spec_file_read_string(file, 'aerosol_data', sub_filename) - call spec_file_open(sub_filename, sub_file) - call spec_file_read_aero_data(sub_file, aero_data) - call spec_file_close(sub_file) - ! FIXME: Temporary to run PartMC. Replace with initialization from TChem - else if (run_part_opt%do_tchem) then + if (.not. (run_part_opt%do_camp_chem .or. run_part_opt%do_tchem)) then call spec_file_read_string(file, 'aerosol_data', sub_filename) call spec_file_open(sub_filename, sub_file) call spec_file_read_aero_data(sub_file, aero_data) call spec_file_close(sub_file) - else + else if (run_part_opt%do_camp_chem) then #ifdef PMC_USE_CAMP call aero_data_initialize(aero_data, camp_core) call aero_state_initialize(aero_state, aero_data, camp_core) diff --git a/src/tchem_interface.F90 b/src/tchem_interface.F90 index 136f75856..bfc57eae4 100644 --- a/src/tchem_interface.F90 +++ b/src/tchem_interface.F90 @@ -1,4 +1,4 @@ -! Copyright (C) 2024 Jeff Curtis +! Copyright (C) 2024-2025 Jeff Curtis ! Licensed under the GNU General Public License version 2 or (at your ! option) any later version. See the file COPYING for details. @@ -14,62 +14,111 @@ module pmc_tchem_interface use pmc_constants use pmc_gas_data use pmc_gas_state + use pmc_env_state #ifdef PMC_USE_TCHEM use iso_c_binding #endif use pmc_util, only : die_msg, warn_assert_msg, assert_msg -interface - subroutine initialize(arg_chemfile, arg_aerofile, arg_numericsfile, & - n_batch) & - bind(c, name="initialize") - use iso_c_binding - character(kind=c_char), intent(in) :: arg_chemfile(*) - character(kind=c_char), intent(in) :: arg_aerofile(*) - character(kind=c_char), intent(in) :: arg_numericsfile(*) - integer(c_int), intent(in), value :: n_batch - end subroutine initialize - subroutine finalize() bind(c, name="finalize") - end subroutine finalize - function TChem_getNumberOfSpecies() bind(c, name="TChem_getNumberOfSpecies") - use iso_c_binding - integer(kind=c_int) :: TChem_getNumberOfSpecies - end function - function TChem_getLengthOfStateVector() bind(c, & - name="TChem_getLengthOfStateVector") - use iso_c_binding - integer(kind=c_int) :: TChem_getLengthOfStateVector - end function - subroutine TChem_getStateVector(array, i_batch) bind(c, & - name="TChem_getStateVector") - use iso_c_binding - real(kind=c_double) :: array(*) - integer(c_int), value :: i_batch - end subroutine - subroutine TChem_setStateVector(array, i_batch) bind(c, & - name="TChem_setStateVector") - use iso_c_binding - real(kind=c_double) :: array(*) - integer(c_int), value :: i_batch - end subroutine - integer(kind=c_size_t) function TChem_getSpeciesName(index, result, & - buffer_size) bind(C, name="TChem_getSpeciesName") - use iso_c_binding - integer(kind=c_int), intent(in) :: index - character(kind=c_char), intent(out) :: result(*) - integer(kind=c_size_t), intent(in), value :: buffer_size - end function - subroutine TChem_doTimestep(del_t) bind(C, name="TChem_doTimestep") - use iso_c_binding - real(kind=c_double), intent(in) :: del_t - end subroutine -end interface + integer, parameter :: STATE_VEC_ENV_OFFSET = 3 ! density, pressure, temp + real(kind=dp), parameter :: PPM_TO_PPB = 1000.0d0 + integer, parameter :: DEFAULT_BATCH_INDEX = 0 + +#ifdef PMC_USE_TCHEM + interface + subroutine tchem_c_initialize(arg_chemfile, arg_aerofile, & + arg_numericsfile, n_batch) & + bind(c, name="initialize") + use iso_c_binding + character(kind=c_char), intent(in) :: arg_chemfile(*) + character(kind=c_char), intent(in) :: arg_aerofile(*) + character(kind=c_char), intent(in) :: arg_numericsfile(*) + integer(kind=c_int), intent(in), value :: n_batch + end subroutine tchem_c_initialize + subroutine tchem_c_finalize() bind(c, name="finalize") + end subroutine tchem_c_finalize + function TChem_getNumberOfSpecies() bind(c, & + name="TChem_getNumberOfSpecies") + use iso_c_binding + integer(kind=c_int) :: TChem_getNumberOfSpecies + end function + function TChem_getNumberOfAeroSpecies() bind(c, & + name="TChem_getNumberOfAeroSpecies") + use iso_c_binding + integer(kind=c_int) :: TChem_getNumberOfAeroSpecies + end function + function TChem_getAerosolSpeciesDensity(i_spec) bind(c, & + name="TChem_getAerosolSpeciesDensity") + use iso_c_binding + integer(kind=c_int) :: i_spec + real(kind=c_double) :: TChem_getAerosolSpeciesDensity + end function + function TChem_getAerosolSpeciesMW(i_spec) bind(c, & + name="TChem_getAerosolSpeciesMW") + use iso_c_binding + integer(kind=c_int) :: i_spec + real(kind=c_double) :: TChem_getAerosolSpeciesMW + end function + function TChem_getAerosolSpeciesKappa(i_spec) bind(c, & + name="TChem_getAerosolSpeciesKappa") + use iso_c_binding + integer(kind=c_int) :: i_spec + real(kind=c_double) :: TChem_getAerosolSpeciesKappa + end function + function TChem_getLengthOfStateVector() bind(c, & + name="TChem_getLengthOfStateVector") + use iso_c_binding + integer(kind=c_int) :: TChem_getLengthOfStateVector + end function + subroutine TChem_getStateVector(array, i_batch) bind(c, & + name="TChem_getStateVector") + use iso_c_binding + real(kind=c_double) :: array(*) + integer(kind=c_int), value :: i_batch + end subroutine + subroutine TChem_setStateVector(array, i_batch) bind(c, & + name="TChem_setStateVector") + use iso_c_binding + real(kind=c_double) :: array(*) + integer(kind=c_int), value :: i_batch + end subroutine + function TChem_getNumberConcentrationVectorSize() bind(c, & + name="TChem_getNumberConcentrationVectorSize") + use iso_c_binding + integer(kind=c_int) :: TChem_getNumberConcentrationVectorSize + end function + subroutine TChem_setNumberConcentrationVector(array, i_batch) bind(c, & + name="TChem_setNumberConcentrationVector") + use iso_c_binding + real(kind=c_double) :: array(*) + integer(kind=c_int), value :: i_batch + end subroutine + integer(kind=c_size_t) function TChem_getSpeciesName(index, result, & + buffer_size) bind(c, name="TChem_getSpeciesName") + use iso_c_binding + integer(kind=c_int), intent(in) :: index + character(kind=c_char), intent(out) :: result(*) + integer(kind=c_size_t), intent(in), value :: buffer_size + end function + integer(kind=c_size_t) function TChem_getAerosolSpeciesName(index, & + result, buffer_size) bind(c, name="TChem_getAerosolSpeciesName") + use iso_c_binding + integer(kind=c_int), intent(in) :: index + character(kind=c_char), intent(out) :: result(*) + integer(kind=c_size_t), intent(in), value :: buffer_size + end function + subroutine TChem_doTimestep(del_t) bind(c, name="TChem_doTimestep") + use iso_c_binding + real(kind=c_double), intent(in) :: del_t + end subroutine + end interface +#endif contains !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! #ifdef PMC_USE_TCHEM - !> Run the CAMP module for the current PartMC state + !> Run chemistry using TChem for the current PartMC state. subroutine pmc_tchem_interface_solve(env_state, aero_data, aero_state, & gas_data, gas_state, del_t) @@ -100,7 +149,6 @@ end subroutine pmc_tchem_interface_solve !> Initialize TChem and PartMC gas and aerosol data. subroutine pmc_tchem_initialize(gas_config_filename, aero_config_filename, & solver_config_filename, gas_data, aero_data, n_grid_cells) - use iso_c_binding !> Gas configuration filename. character(len=*), intent(in) :: gas_config_filename @@ -115,45 +163,49 @@ subroutine pmc_tchem_initialize(gas_config_filename, aero_config_filename, & !> Number of cells to solve. integer, intent(in) :: n_grid_cells - integer(kind=c_int) :: nSpec, nAeroSpec - integer :: n_species - integer :: i - real(kind=c_double), dimension(:), allocatable :: array - character(:), allocatable :: val + integer(kind=c_int) :: n_aero_spec, n_gas_spec + character(:), allocatable :: val + integer :: i_spec + logical :: is_gas ! initialize the model - call TChem_initialize(trim(gas_config_filename), & + call tchem_c_initialize(trim(gas_config_filename), & trim(aero_config_filename), trim(solver_config_filename), & n_grid_cells) - ! Get size that gas_data should be - nSpec = TChem_getNumberOfSpecies() - call ensure_string_array_size(gas_data%name, nSpec) + ! Get size of gas_data from TChem + n_gas_spec = TChem_getNumberOfSpecies() + call ensure_string_array_size(gas_data%name, n_gas_spec) - ! Populate gas_data with gas species from TChem - do i = 1,nSpec - val = TChem_species_name(i-1) - gas_data%name(i) = trim(val) - end do + ! Set gas_data with gas species from TChem + is_gas = .true. + do i_spec = 1,n_gas_spec + val = tchem_species_name(i_spec - 1, is_gas) + gas_data%name(i_spec) = trim(val) + end do ! For output and MPI, this needs to be allocated (for now) - allocate(gas_data%mosaic_index(gas_data_n_spec(gas_data))) + allocate(gas_data%mosaic_index(n_gas_spec)) gas_data%mosaic_index(:) = 0 - ! TODO: Create aero_data based on TChem input. - ! From TChem we need: - ! Species names - ! Species properties - density, kappa, molecular weight - ! n_species = 10 - ! call ensure_string_array_size(aero_data%name, n_species) - ! call ensure_integer_array_size(aero_data%mosaic_index, n_species) - ! call ensure_real_array_size(aero_data%wavelengths, n_swbands) - ! call ensure_real_array_size(aero_data%density, n_species) - ! call ensure_integer_array_size(aero_data%num_ions, n_species) - ! call ensure_real_array_size(aero_data%molec_weight, n_species) - ! call ensure_real_array_size(aero_data%kappa, n_species) - !do i = 1,n_species - !end do + ! Get size of aero_data from TChem + n_aero_spec = TChem_getNumberOfAeroSpecies() + call ensure_string_array_size(aero_data%name, n_aero_spec) + call ensure_integer_array_size(aero_data%mosaic_index, n_aero_spec) + call ensure_real_array_size(aero_data%wavelengths, n_swbands) + call ensure_real_array_size(aero_data%density, n_aero_spec) + call ensure_integer_array_size(aero_data%num_ions, n_aero_spec) + call ensure_real_array_size(aero_data%molec_weight, n_aero_spec) + call ensure_real_array_size(aero_data%kappa, n_aero_spec) + + is_gas = .false. + do i_spec = 1,n_aero_spec + val = tchem_species_name(i_spec - 1, is_gas) + aero_data%name(i_spec) = trim(val) + aero_data%density(i_spec) = TChem_getAerosolSpeciesDensity(i_spec - 1) + aero_data%molec_weight(i_spec) = TChem_getAerosolSpeciesMW(i_spec - 1) + aero_data%kappa(i_spec) = TChem_getAerosolSpeciesKappa(i_spec - 1) + end do end subroutine pmc_tchem_initialize @@ -162,7 +214,7 @@ end subroutine pmc_tchem_initialize !> Clean up TChem. subroutine pmc_tchem_cleanup() - call finalize() + call tchem_c_finalize() end subroutine pmc_tchem_cleanup @@ -183,25 +235,40 @@ subroutine tchem_to_partmc(aero_data, aero_state, gas_data, gas_state, & !> Environment state. type(env_state_t), intent(in) :: env_state - integer(c_int) :: nSpec, stateVecDim - integer :: i_part - real(kind=c_double), dimension(:), allocatable :: stateVector + integer(kind=c_int) :: state_vec_dim + integer :: i_part, i_spec + real(kind=c_double), allocatable :: state_vector(:) + integer :: n_gas_spec, n_aero_spec + real(kind=dp) :: reweight_num_conc(aero_state_n_part(aero_state)) + integer :: aero_offset + + n_gas_spec = gas_data_n_spec(gas_data) + n_aero_spec = aero_data_n_spec(aero_data) ! Get gas array - stateVecDim = TChem_getLengthOfStateVector() - nSpec = TChem_getNumberOfSpecies() - allocate(stateVector(stateVecDim)) - call TChem_getStateVector(stateVector, 0) + state_vec_dim = TChem_getLengthOfStateVector() + allocate(state_vector(state_vec_dim)) + call TChem_getStateVector(state_vector, DEFAULT_BATCH_INDEX) - gas_state%mix_rat = 0.0 ! Convert from ppm to ppb. - gas_state%mix_rat = stateVector(4:nSpec+3) * 1000.d0 + gas_state%mix_rat = & + state_vector(STATE_VEC_ENV_OFFSET+1:n_gas_spec+STATE_VEC_ENV_OFFSET) & + * PPM_TO_PPB - ! Map aerosols - do i_part = 1,aero_state_n_part(aero_state) + call aero_state_num_conc_for_reweight(aero_state, aero_data, & + reweight_num_conc) + aero_offset = n_gas_spec + STATE_VEC_ENV_OFFSET + do i_part = 1,aero_state_n_part(aero_state) + do i_spec = 1,n_aero_spec + aero_state%apa%particle(i_part)%vol(i_spec) = state_vector( & + aero_offset + i_spec + (i_part - 1) * n_aero_spec) & + / aero_data%density(i_spec) + end do end do + call aero_state_reweight(aero_state, aero_data, reweight_num_conc) + end subroutine tchem_to_partmc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! @@ -216,93 +283,131 @@ subroutine tchem_from_partmc(aero_data, aero_state, gas_data, gas_state, & type(aero_state_t), intent(in) :: aero_state !> Gas data. type(gas_data_t), intent(in) :: gas_data - !> Gas State. + !> Gas state. type(gas_state_t), intent(inout) :: gas_state !> Environment state. type(env_state_t), intent(in) :: env_state - real(kind=dp), allocatable :: stateVector(:) - integer :: stateVecDim - integer :: i_part + real(kind=dp), allocatable :: state_vector(:), number_concentration(:) + integer :: state_vec_dim, tchem_n_part, i_spec + integer :: i_part, n_part integer :: i_water + integer :: n_gas_spec, n_aero_spec + integer :: aero_offset + real(kind=dp), parameter :: SMALL_MASS_PLACEHOLDER = 1.0d-10 + + n_gas_spec = gas_data_n_spec(gas_data) + n_aero_spec = aero_data_n_spec(aero_data) + n_part = aero_state_n_part(aero_state) + + ! Get size of state vector in TChem + state_vec_dim = TChem_getLengthOfStateVector() + allocate(state_vector(state_vec_dim)) + state_vector = 0.0d0 + + ! Get size of number concentration vector in TChem + tchem_n_part = TChem_getNumberConcentrationVectorSize() + allocate(number_concentration(tchem_n_part)) - ! Get size of stateVector - stateVecDim = TChem_getLengthOfStateVector() - allocate(stateVector(stateVecDim)) ! First three elements are density, pressure and temperature - stateVector(1) = env_state_air_den(env_state) - stateVector(2) = env_state%pressure - stateVector(3) = env_state%temp + state_vector(1) = env_state_air_den(env_state) + state_vector(2) = env_state%pressure + state_vector(3) = env_state%temp ! PartMC uses relative humidity and not H2O mixing ratio. - ! Equation 1.10 from Seinfeld and Pandis - Second Edition. i_water = gas_data_spec_by_name(gas_data, "H2O") gas_state%mix_rat(i_water) = env_state_rel_humid_to_mix_rat(env_state) ! Add gas species to state vector. Convert from ppb to ppm. - stateVector(4:gas_data_n_spec(gas_data)+3) = gas_state%mix_rat / 1000.d0 - - ! TODO: Map aerosols - do i_part = 1,aero_state_n_part(aero_state) + state_vector(STATE_VEC_ENV_OFFSET+1:n_gas_spec + STATE_VEC_ENV_OFFSET) = & + gas_state%mix_rat / PPM_TO_PPB + + aero_offset = n_gas_spec + STATE_VEC_ENV_OFFSET + do i_part = 1,n_part + do i_spec = 1,n_aero_spec + state_vector(aero_offset + i_spec + (i_part - 1) * n_aero_spec) = & + aero_particle_species_mass(aero_state%apa%particle(i_part), & + i_spec, aero_data) + end do + number_concentration(i_part) = aero_state_particle_num_conc( & + aero_state, aero_state%apa%particle(i_part), aero_data) + end do + do i_part = n_part+1,tchem_n_part + do i_spec = 1,n_aero_spec + state_vector(aero_offset + i_spec + (i_part-1) * n_aero_spec) = & + SMALL_MASS_PLACEHOLDER + end do + number_concentration(i_part) = 0.0d0 end do - call TChem_setStateVector(stateVector, 0) + call TChem_setStateVector(state_vector, DEFAULT_BATCH_INDEX) + + call TChem_setNumberConcentrationVector(number_concentration, & + DEFAULT_BATCH_INDEX) end subroutine tchem_from_partmc !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !> Do a single timestep of TChem chemistry. - subroutine TChem_timestep(del_t) - use iso_c_binding + subroutine tchem_timestep(del_t) !> Time step (s). - real(kind=c_double) :: del_t + real(kind=c_double), intent(in) :: del_t call TChem_doTimestep(del_t) - end subroutine TChem_timestep + end subroutine tchem_timestep !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !> Initialize TChem. - subroutine TChem_initialize(chemFile, aeroFile, NumericsFile, n_batch) - use iso_c_binding - - !> Chemistry configuration file. - character(kind=c_char,len=*), intent(in) :: chemFile - !> Chemistry configuration file. - character(kind=c_char,len=*), intent(in) :: aeroFile - !> Chemistry configuration file. - character(kind=c_char,len=*), intent(in) :: numericsFile + subroutine tchem_initialize(chem_file, aero_file, numerics_file, n_batch) + + !> Gas chemistry configuration file. + character(kind=c_char,len=*), intent(in) :: chem_file + !> Aerosol chemistry configuration file. + character(kind=c_char,len=*), intent(in) :: aero_file + !> Numerics configuration file. + character(kind=c_char,len=*), intent(in) :: numerics_file !> Number of systems to solve. integer(kind=c_int), intent(in) :: n_batch - call initialize(chemFile//c_null_char, aeroFile//c_null_char, & - numericsFile//c_null_char, n_batch) + call tchem_c_initialize(chem_file//c_null_char, aero_file//c_null_char, & + numerics_file//c_null_char, n_batch) - end subroutine TChem_initialize + end subroutine tchem_initialize !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !> Get species name from TChem for a given index. - function TChem_species_name(i_spec) result(species_name) - use iso_c_binding + function tchem_species_name(i_spec, is_gas) result(species_name) - ! Species name. + !> Index of species. + integer(kind=c_int), intent(in) :: i_spec + !> Logical for if the species is a gas. + logical, intent(in) :: is_gas + !> Species name. character(:), allocatable :: species_name - integer(kind=c_int), intent(in) :: i_spec character(kind=c_char, len=:), allocatable :: cbuf integer(kind=c_size_t) :: N - allocate(character(256) :: cbuf) - N = len(cbuf) - N = TChem_getSpeciesName(i_spec, cbuf, N) + if (is_gas) then + N = GAS_NAME_LEN + else + N = AERO_NAME_LEN + end if + allocate(character(N) :: cbuf) + if (is_gas) then + N = TChem_getSpeciesName(i_spec, cbuf, N) + else + N = TChem_getAerosolSpeciesName(i_spec, cbuf, N) + end if allocate(character(N) :: species_name) species_name = cbuf(:N) - end function TChem_species_name + end function tchem_species_name #endif !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! diff --git a/test/tchem/aero_init_comp.dat b/test/tchem/aero_init_comp.dat index ef33bcba8..89ed752c6 100644 --- a/test/tchem/aero_init_comp.dat +++ b/test/tchem/aero_init_comp.dat @@ -1,2 +1,2 @@ # mass fractions -SI 1 +POA 1 diff --git a/test/tchem/aero_init_dist.dat b/test/tchem/aero_init_dist.dat index 3f7104900..4570d34e4 100644 --- a/test/tchem/aero_init_dist.dat +++ b/test/tchem/aero_init_dist.dat @@ -2,5 +2,5 @@ mode_name init1 # name of mode source mass_frac aero_init_comp.dat # species mass fractions diam_type geometric # type of diameter specified mode_type mono # type of distribution -num_conc 1e9 # particle number concentration (#/m^3) -diam 3.03e-5 # diameter (m) +num_conc 1000000.0 # particle number concentration (#/m^3) +diam 2.1974025501696243e-06 # diameter (m) diff --git a/test/tchem/chem.yaml b/test/tchem/chem.yaml deleted file mode 100644 index 06307e83c..000000000 --- a/test/tchem/chem.yaml +++ /dev/null @@ -1,2614 +0,0 @@ -NCAR-version: v1.0 -environmental_conditions: - pressure: - evolving: false - initial_value: [101325.0] - units: Pa - temperature: - evolving: false - initial_value: [298.15] - units: K -model_info: - chemistry_time_step: - units: min - value: 1.0 - evolving_conditions: - exist: false - output_time_step: - units: min - value: 1.0 - simulation_length: - units: hr - value: 3.0 -reactions: -- MUSICA_name: NO2 - coefficients: - A: 0.00477 - note: PHOTOLYSIS (A := photolysis rate) - products: - NO: 1.0 - O: 1.0 - reactants: - NO2: 1.0 - type: ARRHENIUS -- coefficients: - A: 6.0e-34 - B: -2.4 - C: -0.0 - products: - M: 1.0 - O3: 1.0 - reactants: - M: 1.0 - O: 1.0 - O2: 1.0 - rxn_id: R2 - type: ARRHENIUS -- coefficients: - A: 3.0e-12 - B: 0.0 - C: -1500.0 - products: - NO2: 1.0 - reactants: - NO: 1.0 - O3: 1.0 - rxn_id: R3 - type: ARRHENIUS -- coefficients: - A: 5.6e-12 - B: 0.0 - C: 180.0 - products: - NO: 1.0 - reactants: - NO2: 1.0 - O: 1.0 - rxn_id: R4 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 2.5e-31 - k0_B: -1.8 - k0_C: -0.0 - kinf_A: 2.2e-11 - kinf_B: -0.7 - kinf_C: -0.0 - products: - NO3: 1.0 - reactants: - NO2: 1.0 - O: 1.0 - rxn_id: R5 - type: TROE -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 9.0e-32 - k0_B: -1.5 - k0_C: -0.0 - kinf_A: 3.0e-11 - kinf_B: 0.0 - kinf_C: -0.0 - products: - NO2: 1.0 - reactants: - NO: 1.0 - O: 1.0 - rxn_id: R6 - type: TROE -- coefficients: - A: 1.2e-13 - B: 0.0 - C: -2450.0 - products: - NO3: 1.0 - reactants: - NO2: 1.0 - O3: 1.0 - rxn_id: R7 - type: ARRHENIUS -- MUSICA_name: O3->O3P - coefficients: - A: 0.000253 - note: PHOTOLYSIS (A := photolysis rate) - products: - O: 1.0 - reactants: - O3: 1.0 - type: ARRHENIUS -- MUSICA_name: O3->O1D - coefficients: - A: 2.26e-06 - note: PHOTOLYSIS (A := photolysis rate) - products: - O1D: 1.0 - reactants: - O3: 1.0 - type: ARRHENIUS -- coefficients: - A: 2.1e-11 - B: 0.0 - C: 102.0 - products: - M: 1.0 - O: 1.0 - reactants: - M: 1.0 - O1D: 1.0 - rxn_id: R10 - type: ARRHENIUS -- coefficients: - A: 2.2e-10 - B: 0.0 - C: -0.0 - products: - OH: 2.0 - reactants: - H2O: 1.0 - O1D: 1.0 - rxn_id: R11 - type: ARRHENIUS -- coefficients: - A: 1.7e-12 - B: 0.0 - C: -940.0 - products: - HO2: 1.0 - reactants: - O3: 1.0 - OH: 1.0 - rxn_id: R12 - type: ARRHENIUS -- coefficients: - A: 1.0e-14 - B: 0.0 - C: -490.0 - products: - OH: 1.0 - reactants: - HO2: 1.0 - O3: 1.0 - rxn_id: R13 - type: ARRHENIUS -- MUSICA_name: NO3->NO2 - coefficients: - A: 0.117 - note: PHOTOLYSIS (A := photolysis rate) - products: - NO2: 1.0 - O: 1.0 - reactants: - NO3: 1.0 - type: ARRHENIUS -- MUSICA_name: NO3->NO - coefficients: - A: 0.0144 - note: PHOTOLYSIS (A := photolysis rate) - products: - NO: 1.0 - reactants: - NO3: 1.0 - type: ARRHENIUS -- coefficients: - A: 1.5e-11 - B: 0.0 - C: 170.0 - products: - NO2: 2.0 - reactants: - NO: 1.0 - NO3: 1.0 - rxn_id: R16 - type: ARRHENIUS -- coefficients: - A: 4.5e-14 - B: 0.0 - C: -1260.0 - products: - NO: 1.0 - NO2: 1.0 - reactants: - NO2: 1.0 - NO3: 1.0 - rxn_id: R17 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 2.0e-30 - k0_B: -4.4 - k0_C: -0.0 - kinf_A: 1.4e-12 - kinf_B: -0.7 - kinf_C: -0.0 - products: - N2O5: 1.0 - reactants: - NO2: 1.0 - NO3: 1.0 - rxn_id: R18 - type: TROE -- coefficients: - A: 2.5e-22 - B: 0.0 - C: -0.0 - products: - HNO3: 2.0 - reactants: - H2O: 1.0 - N2O5: 1.0 - rxn_id: R19 - type: ARRHENIUS -- coefficients: - A: 1.8e-39 - B: 0.0 - C: -0.0 - products: - HNO3: 2.0 - reactants: - H2O: 2 - N2O5: 1.0 - rxn_id: R20 - type: ARRHENIUS -- coefficients: - Fc: 0.45 - N: 1.0 - k0_A: 0.001 - k0_B: -3.5 - k0_C: -11000.0 - kinf_A: 970000000000000.0 - kinf_B: 0.1 - kinf_C: -11080.0 - products: - NO2: 1.0 - NO3: 1.0 - reactants: - N2O5: 1.0 - rxn_id: R21 - type: TROE -- coefficients: - A: 3.3e-39 - B: 0.0 - C: 530.0 - products: - NO2: 2.0 - reactants: - NO: 2 - O2: 1.0 - rxn_id: R22 - type: ARRHENIUS -- coefficients: - A: 5.0e-40 - B: 0.0 - C: -0.0 - products: - HONO: 2.0 - reactants: - H2O: 1.0 - NO: 1.0 - NO2: 1.0 - rxn_id: R23 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 7.0e-31 - k0_B: -2.6 - k0_C: -0.0 - kinf_A: 3.6e-11 - kinf_B: -0.1 - kinf_C: -0.0 - products: - HONO: 1.0 - reactants: - NO: 1.0 - OH: 1.0 - rxn_id: R24 - type: TROE -- MUSICA_name: HONO - coefficients: - A: 0.000918 - note: PHOTOLYSIS (A := photolysis rate) - products: - NO: 1.0 - OH: 1.0 - reactants: - HONO: 1.0 - type: ARRHENIUS -- coefficients: - A: 1.8e-11 - B: 0.0 - C: -390.0 - products: - NO2: 1.0 - reactants: - HONO: 1.0 - OH: 1.0 - rxn_id: R26 - type: ARRHENIUS -- coefficients: - A: 1.0e-20 - B: 0.0 - C: -0.0 - products: - NO: 1.0 - NO2: 1.0 - reactants: - HONO: 2 - rxn_id: R27 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 2.0e-30 - k0_B: -3.0 - k0_C: -0.0 - kinf_A: 2.5e-11 - kinf_B: 0.0 - kinf_C: -0.0 - products: - HNO3: 1.0 - reactants: - NO2: 1.0 - OH: 1.0 - rxn_id: R28 - type: TROE -- coefficients: - A: 2.4e-14 - C: 460.0 - note: CMAQ_OH_HNO3 - products: - NO3: 1.0 - reactants: - HNO3: 1.0 - OH: 1.0 - type: ARRHENIUS -- coefficients: - k0_A: 6.5e-34 - k0_C: 1335.0 - kinf_A: 2.7e-17 - kinf_C: 2199.0 - Fc : 1 - note: CMAQ_OH_HNO3 - products: - NO3: 1.0 - reactants: - HNO3: 1.0 - OH: 1.0 - type: TROE -- coefficients: - A: 3.5e-12 - B: 0.0 - C: 250.0 - products: - NO2: 1.0 - OH: 1.0 - reactants: - HO2: 1.0 - NO: 1.0 - rxn_id: R30 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 1.8e-31 - k0_B: -3.2 - k0_C: -0.0 - kinf_A: 4.7e-12 - kinf_B: 0.0 - kinf_C: -0.0 - products: - PNA: 1.0 - reactants: - HO2: 1.0 - NO2: 1.0 - rxn_id: R31 - type: TROE -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 4.1e-05 - k0_B: 0.0 - k0_C: -10650.0 - kinf_A: 4800000000000000.0 - kinf_B: 0.0 - kinf_C: -11170.0 - products: - HO2: 1.0 - NO2: 1.0 - reactants: - PNA: 1.0 - rxn_id: R32 - type: TROE -- coefficients: - A: 1.3e-12 - B: 0.0 - C: 380.0 - products: - NO2: 1.0 - reactants: - OH: 1.0 - PNA: 1.0 - rxn_id: R33 - type: ARRHENIUS -- coefficients: - k1_A: 2.3e-13 - k1_C: 600.0 - k2_A: 1.7e-33 - k2_C: 1000.0 - products: - H2O2: 1.0 - reactants: - HO2: 2 - rxn_id: R34 - type: CMAQ_H2O2 -- coefficients: - k1_A: 3.22e-34 - k1_C: 2800.0 - k2_A: 2.38e-54 - k2_C: 3200.0 - products: - H2O2: 1.0 - reactants: - H2O: 1.0 - HO2: 2 - rxn_id: R35 - type: CMAQ_H2O2 -- MUSICA_name: H2O2 - coefficients: - A: 2.59e-06 - note: PHOTOLYSIS (A := photolysis rate) - products: - OH: 2 - reactants: - H2O2: 1.0 - type: ARRHENIUS -- coefficients: - A: 2.9e-12 - B: 0.0 - C: -160.0 - products: - HO2: 1.0 - reactants: - H2O2: 1.0 - OH: 1.0 - rxn_id: R37 - type: ARRHENIUS -- coefficients: - A: 1.1e-10 - B: 0.0 - C: -0.0 - products: - HO2: 1.0 - OH: 1.0 - reactants: - H2: 1.0 - O1D: 1.0 - rxn_id: R38 - type: ARRHENIUS -- coefficients: - A: 5.5e-12 - B: 0.0 - C: -2000.0 - products: - HO2: 1.0 - reactants: - H2: 1.0 - OH: 1.0 - rxn_id: R39 - type: ARRHENIUS -- coefficients: - A: 2.2e-11 - B: 0.0 - C: 120.0 - products: - HO2: 1.0 - reactants: - O: 1.0 - OH: 1.0 - rxn_id: R40 - type: ARRHENIUS -- coefficients: - A: 4.2e-12 - B: 0.0 - C: -240.0 - products: - O: 1.0 - reactants: - OH: 2 - rxn_id: R41 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 6.9e-31 - k0_B: -1.0 - k0_C: -0.0 - kinf_A: 2.6e-11 - kinf_B: 0.0 - kinf_C: -0.0 - products: - H2O2: 1.0 - reactants: - OH: 2 - rxn_id: R42 - type: TROE -- coefficients: - A: 4.8e-11 - B: 0.0 - C: 250.0 - products: {} - reactants: - HO2: 1.0 - OH: 1.0 - rxn_id: R43 - type: ARRHENIUS -- coefficients: - A: 3.0e-11 - B: 0.0 - C: 200.0 - products: - OH: 1.0 - reactants: - HO2: 1.0 - O: 1.0 - rxn_id: R44 - type: ARRHENIUS -- coefficients: - A: 1.4e-12 - B: 0.0 - C: -2000.0 - products: - HO2: 1.0 - OH: 1.0 - reactants: - H2O2: 1.0 - O: 1.0 - rxn_id: R45 - type: ARRHENIUS -- coefficients: - A: 1.0e-11 - B: 0.0 - C: -0.0 - products: - NO2: 1.0 - reactants: - NO3: 1.0 - O: 1.0 - rxn_id: R46 - type: ARRHENIUS -- coefficients: - A: 2.2e-11 - B: 0.0 - C: -0.0 - products: - HO2: 1.0 - NO2: 1.0 - reactants: - NO3: 1.0 - OH: 1.0 - rxn_id: R47 - type: ARRHENIUS -- coefficients: - A: 3.5e-12 - B: 0.0 - C: -0.0 - 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FORM: 0.6 - HO2: 0.066 - ISPD: 0.65 - OH: 0.266 - PAR: 0.35 - XO2: 0.2 - reactants: - ISOP: 1.0 - O3: 1.0 - rxn_id: R143 - type: ARRHENIUS -- coefficients: - A: 3.03e-12 - B: 0.0 - C: -448.0 - products: - ALDX: 0.8 - HO2: 0.8 - ISPD: 0.2 - NO2: 0.2 - NTR: 0.8 - PAR: 2.4 - XO2: 1.0 - reactants: - ISOP: 1.0 - NO3: 1.0 - rxn_id: R144 - type: ARRHENIUS -- coefficients: - A: 3.36e-11 - B: 0.0 - C: -0.0 - products: - ALD2: 0.252 - ALDX: 0.12 - C2O3: 0.21 - CO: 0.334 - CXO3: 0.25 - FORM: 0.167 - HO2: 0.503 - MGLY: 0.168 - PAR: 1.565 - XO2: 0.713 - reactants: - ISPD: 1.0 - OH: 1.0 - rxn_id: R145 - type: ARRHENIUS -- coefficients: - A: 7.1e-18 - B: 0.0 - C: -0.0 - products: - ALD2: 0.02 - C2O3: 0.114 - CO: 0.225 - FORM: 0.15 - HO2: 0.154 - MGLY: 0.85 - OH: 0.268 - PAR: 0.36 - XO2: 0.064 - reactants: - ISPD: 1.0 - O3: 1.0 - rxn_id: R146 - type: ARRHENIUS -- coefficients: - A: 1.0e-15 - B: 0.0 - C: -0.0 - products: - ALDX: 0.357 - CO: 0.643 - CXO3: 0.075 - FORM: 0.282 - HNO3: 0.15 - HO2: 0.925 - NTR: 0.85 - PAR: 1.282 - XO2: 0.075 - reactants: - ISPD: 1.0 - NO3: 1.0 - rxn_id: R147 - type: ARRHENIUS -- MUSICA_name: ISPD - coefficients: - A: 1.98e-09 - note: PHOTOLYSIS (A := photolysis rate) - products: - ALD2: 0.067 - C2O3: 0.967 - CO: 0.333 - FORM: 0.9 - HO2: 1.033 - PAR: 0.832 - XO2: 0.7 - reactants: - ISPD: 1.0 - type: ARRHENIUS -- coefficients: - A: 3.6e-11 - B: 0.0 - C: -0.0 - products: - ALDX: 0.15 - PAR: 5.12 - reactants: - O: 1.0 - TERP: 1.0 - rxn_id: R149 - type: ARRHENIUS -- coefficients: - A: 1.5e-11 - B: 0.0 - C: 449.0 - products: - ALDX: 0.47 - FORM: 0.28 - HO2: 0.75 - PAR: 1.66 - XO2: 1.25 - XO2N: 0.25 - reactants: - OH: 1.0 - TERP: 1.0 - rxn_id: R150 - type: ARRHENIUS -- coefficients: - A: 1.2e-15 - B: 0.0 - C: -821.0 - products: - ALDX: 0.21 - CO: 0.001 - CXO3: 0.39 - FORM: 0.24 - HO2: 0.07 - OH: 0.57 - PAR: 7.0 - XO2: 0.76 - XO2N: 0.18 - reactants: - O3: 1.0 - TERP: 1.0 - rxn_id: R151 - type: ARRHENIUS -- coefficients: - A: 3.7e-12 - B: 0.0 - C: 175.0 - products: - ALDX: 0.47 - HO2: 0.28 - NO2: 0.47 - NTR: 0.53 - XO2: 1.03 - XO2N: 0.25 - reactants: - NO3: 1.0 - TERP: 1.0 - rxn_id: R152 - type: ARRHENIUS -- coefficients: - Fc: 0.6 - N: 1.0 - k0_A: 3.0e-31 - k0_B: -3.3 - k0_C: -0.0 - kinf_A: 1.5e-12 - kinf_B: 0.0 - kinf_C: -0.0 - products: - HO2: 1.0 - SULF: 1.0 - reactants: - OH: 1.0 - SO2: 1.0 - rxn_id: R153 - type: TROE -- coefficients: - A: 6.9e-12 - B: 0.0 - C: -230.0 - products: - ALD2: 0.9 - ALDX: 0.05 - FORM: 0.1 - HO2: 1.0 - XO2: 0.1 - reactants: - ETOH: 1.0 - OH: 1.0 - rxn_id: R154 - type: ARRHENIUS -- coefficients: - A: 8.7e-12 - B: 0.0 - C: -1070.0 - products: - ALD2: 0.991 - HO2: 1.0 - XO2: 0.991 - XO2N: 0.009 - reactants: - ETHA: 1.0 - OH: 1.0 - rxn_id: R155 - type: ARRHENIUS -- coefficients: - A: 1.5e-19 - B: 0.0 - C: -0.0 - products: - ALDX: 0.8 - HO2: 0.8 - ISPD: 0.2 - NO: 0.2 - NTR: 0.8 - PAR: 2.4 - XO2: 1.0 - reactants: - ISOP: 1.0 - NO2: 1.0 - rxn_id: R156 - type: ARRHENIUS -- MUSICA_name: CL2 - coefficients: - A: 0.0 - note: PHOTOLYSIS (A := photolysis rate) - products: - CL: 2 - reactants: - CL2: 1.0 - type: ARRHENIUS -- coefficients: - A: 2.3e-11 - B: 0.0 - C: -200.0 - products: - CLO: 1.0 - reactants: - CL: 1.0 - O3: 1.0 - rxn_id: CL3 - type: ARRHENIUS -- coefficients: - A: 1.63e-14 - B: 0.0 - C: -0.0 - products: - CL: 1.4 - CL2: 0.3 - reactants: - CLO: 2 - rxn_id: CL4 - type: ARRHENIUS -- coefficients: - A: 6.4e-12 - B: 0.0 - C: 290.0 - products: - CL: 1.0 - NO2: 1.0 - reactants: - CLO: 1.0 - NO: 1.0 - rxn_id: CL5 - type: ARRHENIUS -- coefficients: - A: 2.7e-12 - B: 0.0 - C: 220.0 - products: - HOCL: 1.0 - reactants: - CLO: 1.0 - HO2: 1.0 - rxn_id: CL6 - type: ARRHENIUS -- coefficients: - A: 5.0e-13 - B: 0.0 - C: -0.0 - products: - CL: 1.0 - CO: 1.0 - reactants: - FMCL: 1.0 - OH: 1.0 - rxn_id: CL7 - type: ARRHENIUS -- coefficients: - A: 6.6e-12 - B: 0.0 - C: -1240.0 - products: - HCL: 1.0 - MEO2: 1.0 - reactants: - CH4: 1.0 - CL: 1.0 - rxn_id: CL9 - type: ARRHENIUS -- coefficients: - A: 5.0e-11 - B: 0.0 - C: -0.0 - products: - ALD2: 0.06 - ALDX: 0.05 - HCL: 1.0 - HO2: 0.11 - PAR: -0.11 - ROR: 0.76 - XO2: 0.87 - XO2N: 0.13 - reactants: - CL: 1.0 - PAR: 1.0 - rxn_id: CL10 - type: ARRHENIUS -- coefficients: - A: 8.3e-11 - B: 0.0 - C: -100.0 - products: - ALD2: 0.991 - HCL: 1.0 - HO2: 1.0 - XO2: 0.991 - XO2N: 0.009 - reactants: - CL: 1.0 - ETHA: 1.0 - rxn_id: CL11 - type: ARRHENIUS -- coefficients: - A: 1.07e-10 - B: 0.0 - C: -0.0 - products: - FMCL: 1.0 - FORM: 1.0 - HO2: 1.0 - XO2: 2.0 - reactants: - CL: 1.0 - ETH: 1.0 - rxn_id: CL12 - type: ARRHENIUS -- coefficients: - A: 2.5e-10 - B: 0.0 - C: -0.0 - products: - ALD2: 0.33 - ALDX: 0.67 - FMCL: 1.0 - HO2: 1.0 - PAR: -1.0 - XO2: 2.0 - reactants: - CL: 1.0 - OLE: 1.0 - rxn_id: CL13 - type: ARRHENIUS -- coefficients: - A: 3.5e-10 - B: 0.0 - C: -0.0 - products: - ALD2: 0.45 - ALDX: 0.55 - FMCL: 0.7 - HCL: 0.3 - HO2: 1.0 - OLE: 0.3 - PAR: 0.3 - XO2: 1.7 - reactants: - CL: 1.0 - IOLE: 1.0 - rxn_id: CL14 - type: ARRHENIUS -- coefficients: - A: 4.3e-10 - B: 0.0 - C: -0.0 - products: - FMCL: 0.85 - HCL: 0.15 - HO2: 1.0 - ISPD: 1.0 - XO2: 1.0 - reactants: - CL: 1.0 - ISOP: 1.0 - rxn_id: CL15 - type: ARRHENIUS -- coefficients: - A: 8.2e-11 - B: 0.0 - C: -34.0 - products: - CO: 1.0 - HCL: 1.0 - HO2: 1.0 - reactants: - CL: 1.0 - FORM: 1.0 - rxn_id: CL16 - type: ARRHENIUS -- coefficients: - A: 7.9e-11 - B: 0.0 - C: -0.0 - products: - C2O3: 1.0 - HCL: 1.0 - reactants: - ALD2: 1.0 - CL: 1.0 - rxn_id: CL17 - type: ARRHENIUS -- coefficients: - A: 1.3e-10 - B: 0.0 - C: -0.0 - products: - CXO3: 1.0 - HCL: 1.0 - reactants: - ALDX: 1.0 - CL: 1.0 - rxn_id: CL18 - type: ARRHENIUS -- coefficients: - A: 5.5e-11 - B: 0.0 - C: -0.0 - products: - FORM: 1.0 - HCL: 1.0 - HO2: 1.0 - reactants: - CL: 1.0 - MEOH: 1.0 - rxn_id: CL19 - type: ARRHENIUS -- coefficients: - A: 8.2e-11 - B: 0.0 - C: 45.0 - products: - ALD2: 1.0 - HCL: 1.0 - HO2: 1.0 - reactants: - CL: 1.0 - ETOH: 1.0 - rxn_id: CL20 - type: ARRHENIUS -- coefficients: - A: 6.58e-13 - B: 1.16 - C: 58.0 - products: - CL: 1.0 - reactants: - HCL: 1.0 - OH: 1.0 - rxn_id: CL21 - type: ARRHENIUS -- coefficients: - A: 2.7e-12 - B: 0.0 - C: 360.0 - products: - NO: 1.0 - reactants: - NO: 1.0 - TOLRO2: 1.0 - rxn_id: SA01 - type: ARRHENIUS -- coefficients: - A: 1.9e-13 - B: 0.0 - C: 1300.0 - products: - HO2: 1.0 - reactants: - HO2: 1.0 - TOLRO2: 1.0 - rxn_id: SA02 - type: ARRHENIUS -- coefficients: - A: 2.7e-12 - B: 0.0 - C: 360.0 - products: - NO: 1.0 - reactants: - NO: 1.0 - XYLRO2: 1.0 - rxn_id: SA03 - type: ARRHENIUS -- coefficients: - A: 1.9e-13 - B: 0.0 - C: 1300.0 - products: - HO2: 1.0 - reactants: - HO2: 1.0 - XYLRO2: 1.0 - rxn_id: SA04 - type: ARRHENIUS -- coefficients: - A: 2.47e-12 - B: 0.0 - C: -206.0 - products: - BENZRO2: 0.764 - OH: 1.0 - reactants: - BENZENE: 1.0 - OH: 1.0 - rxn_id: SA05 - type: ARRHENIUS -- coefficients: - A: 2.7e-12 - B: 0.0 - C: 360.0 - products: - NO: 1.0 - reactants: - BENZRO2: 1.0 - NO: 1.0 - rxn_id: SA06 - type: ARRHENIUS -- coefficients: - A: 1.9e-13 - B: 0.0 - C: 1300.0 - products: - HO2: 1.0 - reactants: - BENZRO2: 1.0 - HO2: 1.0 - rxn_id: SA07 - type: ARRHENIUS -- coefficients: - A: 1.16e-14 - B: 0.0 - C: -0.0 - products: - O3: 1.0 - reactants: - O3: 1.0 - SESQ: 1.0 - rxn_id: SA08 - type: ARRHENIUS -- coefficients: - A: 1.97e-10 - B: 0.0 - C: -0.0 - products: - OH: 1.0 - reactants: - OH: 1.0 - SESQ: 1.0 - rxn_id: SA09 - type: ARRHENIUS -- coefficients: - A: 1.9e-11 - B: 0.0 - C: -0.0 - products: - NO3: 1.0 - reactants: - NO3: 1.0 - SESQ: 1.0 - rxn_id: SA10 - type: ARRHENIUS -- MUSICA_name: O2 - coefficients: - A: 0.0 - note: PHOTOLYSIS (A := photolysis rate) - products: - O: 2 - reactants: - O2: 1.0 - type: ARRHENIUS -sources: -- MUSICA_name: NO - coefficients: - emission_rate: 1.44e-10 - species: NO - type: EMISSION -- MUSICA_name: NO2 - coefficients: - emission_rate: 7.56e-12 - species: NO2 - type: EMISSION -- MUSICA_name: CO - coefficients: - emission_rate: 1.96e-09 - species: CO - type: EMISSION -- MUSICA_name: SO2 - coefficients: - emission_rate: 1.06e-09 - species: SO2 - type: EMISSION -- MUSICA_name: FORM - coefficients: - emission_rate: 1.02e-11 - species: FORM - type: EMISSION -- MUSICA_name: MEOH - coefficients: - emission_rate: 5.92e-13 - species: MEOH - type: EMISSION -- MUSICA_name: ALD2 - coefficients: - emission_rate: 4.25e-12 - species: ALD2 - type: EMISSION -- MUSICA_name: PAR - coefficients: - emission_rate: 4.27e-10 - species: PAR - type: EMISSION -- MUSICA_name: ETH - coefficients: - emission_rate: 4.62e-11 - species: ETH - type: EMISSION -- MUSICA_name: OLE - coefficients: - emission_rate: 1.49e-11 - species: OLE - type: EMISSION -- MUSICA_name: IOLE - coefficients: - emission_rate: 1.49e-11 - species: IOLE - type: EMISSION -- MUSICA_name: TOL - coefficients: - emission_rate: 1.53e-11 - species: TOL - type: EMISSION -- MUSICA_name: XYL - coefficients: - emission_rate: 1.4e-11 - species: XYL - type: EMISSION -- MUSICA_name: ISOP - coefficients: - emission_rate: 6.03e-12 - species: ISOP - type: EMISSION -constant_species: -- description: third body - name: M -species: -- description: acetic and higher carboxylic acids - name: AACD -- description: acetaldehyde - name: ALD2 -- description: propionaldehyde and higher aldehydes - name: ALDX -- description: benzene - name: BENZENE -- description: peroxy radical from benzene oxidation - name: BENZRO2 -- description: acetyl peroxy radical - name: C2O3 -- description: methane - name: CH4 -- description: chlorine radical - name: CL -- description: molecular chlorine - name: CL2 -- description: chlorine monoxide - name: CLO -- description: carbon monoxide - name: CO -- description: cresol and higher molecular weight phenols - name: CRES -- description: methylphenoxy radical - name: CRO -- description: C3 and higher acylperoxy radicals - name: CXO3 -- description: ethene - name: ETH -- description: ethane - name: ETHA -- description: ethanol - name: ETOH -- description: formic acid - name: FACD -- description: formyl chloride (HC(O)Cl) - name: FMCL -- description: formaldehyde - name: FORM -- description: molecular hydrogen - name: H2 -- description: water - name: H2O -- description: hydrogen peroxide - name: H2O2 -- description: hydrochlric acid - name: HCL -- description: formyl peroxy radical - name: HCO3 -- description: nitric acid - name: HNO3 -- description: hydroperoxy radical - name: HO2 -- description: hypochlorous acid - name: HOCL -- description: nitrous acid - name: HONO -- description: internal olefin carbon bond (R-C=C) - name: IOLE -- description: isoprene - name: ISOP -- description: isoprene products (lumped methacrolein, methyl vinyl ketone, etc.) - name: ISPD -- description: methyl peroxy radical - name: MEO2 -- description: methanol - name: MEOH -- description: methylhydroperoxide - name: MEPX -- description: methylglyoxal and other aromatic products - name: MGLY -- description: dinitrogen pentoxide - name: N2O5 -- description: nitric oxide - name: NO -- description: nitrogen dioxide - name: NO2 -- description: nitrate radical - name: NO3 -- description: organic nitrates (RNO3) - name: NTR -- description: oxygen atom in the O3P electronic state - name: O -- description: oxygen atom in the O1D electronic state - name: O1D -- description: ozone - name: O3 -- description: hydroxyl radical - name: OH -- description: molecular oxygen - name: O2 -- description: terminal olefin carbon bond (R-C=C) - name: OLE -- description: aromatic ring opening products - name: OPEN -- description: peroxyacetic and higher peroxycarboxylic acids - name: PACD -- description: peroxyacetyl nitrate - name: PAN -- description: C3 and higher peroxyacyl nitrates - name: PANX -- description: paraffin carbon bond (C-C) - name: PAR -- description: peroxynitric acid (HNO4) - name: PNA -- description: higher organic peroxides - name: ROOH -- description: secondary alkoxy radical - name: ROR -- description: sesquiterpene - name: SESQ -- description: sulfur dioxide - name: SO2 -- description: sulfuric acid (gaseous) - name: SULF -- description: terpenes - name: TERP -- description: toluene-hydroxyl radical aduct - name: TO2 -- description: toluene - name: TOL -- description: first generation product from TOL oxidation - name: TOLRO2 -- description: NO to NO2 conversion from alkylperoxy (RO2) radical - name: XO2 -- description: NO to organic nitrate conversion from alkylperoxy (RO2) radical - name: XO2N -- description: xylene and other polyalkyl aromatics - name: XYL -- description: first generation product from XYL oxidation - name: XYLRO2 diff --git a/test/tchem/config_aero_cb05cl_ae5_with_SIMPOL.yaml b/test/tchem/config_aero_cb05cl_ae5_with_SIMPOL.yaml new file mode 100644 index 000000000..8a9172798 --- /dev/null +++ b/test/tchem/config_aero_cb05cl_ae5_with_SIMPOL.yaml @@ -0,0 +1,147 @@ +NCAR-version: +- absolute integration tolerance: 0.001 + description: gas-phase product from isoprene oxidation by OH + molecular weight [kg mol-1]: 0.08806 + diffusion coeff [m2 s-1]: 9.5e-06 + name: ISOP-P1 + notes: + - using diffusion coefficient from dry deposition + - see notes on ISOP-P1_aero species + type: CHEM_SPEC +- absolute integration tolerance: 0.001 + description: gas-phase product from isoprene oxidation by O3 + molecular weight [kg mol-1]: 0.09003 + name: ISOP-P2 + diffusion coeff [m2 s-1]: 9.5e-06 + notes: + - using diffusion coefficient from dry deposition + - see notes on ISOP-P2_aero species + type: CHEM_SPEC +- absolute integration tolerance: 0.001 + description: gas-phase product from monoterpene oxidation by OH + molecular weight [kg mol-1]: 0.17025 + diffusion coeff [m2 s-1]: 9.5e-06 + name: TERP-P1 + notes: + - using diffusion coefficient from dry deposition + - see notes on TERP-P1_aero species + type: CHEM_SPEC +- absolute integration tolerance: 0.001 + description: gas-phase product from monoterpene oxidation by O3 + molecular weight [kg mol-1]: 0.202162 + diffusion coeff [m2 s-1]: 9.5e-06 + name: TERP-P2 + diffusion coeff [m2 s-1]: 9.5e-06 + notes: + - using diffusion coefficient from dry deposition + - see notes on TERP-P2_aero species + type: CHEM_SPEC +- absolute integration tolerance: 1.0e-05 + density [kg m-3]: 1800.0 + description: lumped hydrophobic particulate matter + kappa: 0.0 + molecular weight [kg mol-1]: 0.41475 + name: POA + note: Using C30H54 for molecular weight. TODO find best surrogate + num_ions: 0 + phase: AEROSOL + type: CHEM_SPEC +- absolute integration tolerance: 1.0e-05 + density [kg m-3]: 1800.0 + description: First isoprene SOA species in 2-product scheme + kappa: 0.1 + molecular weight [kg mol-1]: 0.08806 + name: ISOP-P1_aero + diffusion coeff [m2 s-1]: 9.5e-06 + note: + - Using ketopropanoic acid for molecular weight. TODO find best surrogate + - TODO update SIMPOL parameters based on MW of new surrogate + num_ions: 0 + phase: AEROSOL + type: CHEM_SPEC +- absolute integration tolerance: 1.0e-05 + density [kg m-3]: 1800.0 + description: Second isoprene SOA species in 2-product scheme + kappa: 0.1 + molecular weight [kg mol-1]: 0.09003 + name: ISOP-P2_aero + diffusion coeff [m2 s-1]: 9.5e-06 + note: + - Using oxalic acid for molecular weight. TODO find best surrogate + - TODO update SIMPOL parameters based on MW of new surrogate + num_ions: 0 + phase: AEROSOL + type: CHEM_SPEC +- absolute integration tolerance: 1.0e-05 + density [kg m-3]: 1800.0 + description: First monoterpene SOA species in 2-product scheme + kappa: 0.1 + diffusion coeff [m2 s-1]: 9.5e-06 + molecular weight [kg mol-1]: 0.17025 + name: TERP-P1_aero + note: + - Using 2-hydroxy-3-isopropyl-6-methyl-cyclohexanone for molecular weight + - TODO find best surrogate + - TODO update SIMPOL parameters based on MW of new surrogate + num_ions: 0 + phase: AEROSOL + type: CHEM_SPEC +- absolute integration tolerance: 1.0e-05 + density [kg m-3]: 1800.0 + description: Second monoterpene SOA species in 2-product scheme + diffusion coeff [m2 s-1]: 9.5e-06 + kappa: 0.1 + molecular weight [kg mol-1]: 0.202162 + name: TERP-P2_aero + note: + - Using 2-methyl-5-carboxy-2,4-hexodienoic acid. TODO find best surrogate + - TODO update SIMPOL parameters based on MW of new surrogate + num_ions: 0 + phase: AEROSOL + type: CHEM_SPEC +- maximum computational particles: 40 + name: my aero rep 2 + type: AERO_REP_SINGLE_PARTICLE +- name: MONARCH mod37 + reactions: + - B: [3810.0, -21.3, 0.0, 0.0] + aerosol phase: organic_matter + aerosol-phase species: ISOP-P1_aero + gas-phase species: ISOP-P1 + type: SIMPOL_PHASE_TRANSFER + - B: + - 3810.0 + - -20.9 + - 0.0 + - 0.0 + aerosol phase: organic_matter + aerosol-phase species: ISOP-P2_aero + gas-phase species: ISOP-P2 + type: SIMPOL_PHASE_TRANSFER + - B: + - 2190.0 + - -17.5 + - 0.0 + - 0.0 + aerosol phase: organic_matter + aerosol-phase species: TERP-P1_aero + gas-phase species: TERP-P1 + type: SIMPOL_PHASE_TRANSFER + - B: + - 2190.0 + - -15.3 + - 0.0 + - 0.0 + aerosol phase: organic_matter + aerosol-phase species: TERP-P2_aero + gas-phase species: TERP-P2 + type: SIMPOL_PHASE_TRANSFER + type: MECHANISM +notes: +- 2-product SOA scheme from MONARCH model. Based on Tsigaridis and Kanakidou (2007). +- Details in Spada et al. (2013) in prep for Geosci. Model Dev. +- Gas-phase rate constants taken from CB05 reactions with same reactants +- TODO the CB05 reactions should be updated/removed to avoid competition with SOA + scheme +- Clausius clapyron parameters (C* and -dH/R) converted to SIMPOL.1 paramaters + diff --git a/test/tchem/config_chapman.yaml b/test/tchem/config_chapman.yaml deleted file mode 100755 index 35f36aa2b..000000000 --- a/test/tchem/config_chapman.yaml +++ /dev/null @@ -1,129 +0,0 @@ -NCAR-version: v1.0 -environmental_conditions: - pressure: - evolving: false - initial_value: [6152.049805] - units: Pa - temperature: - evolving: false - initial_value: [206.6374207] - units: K -initial_state: - Ar: - initial_value: [0.0334] - units: mol m-3 - CO2: - initial_value: [0.00146] - units: mol m-3 - H2O: - initial_value: [1.19e-05] - units: mol m-3 - N2: - initial_value: [2.8] - units: mol m-3 - O2: - initial_value: [0.75] - units: mol m-3 - O3: - initial_value: [8.1e-06] - units: mol m-3 - M: - initial_value: [1] ## mol/mol - units: molecules m-3 -model_info: - chemistry_time_step: - units: sec - value: 1.0 - evolving_conditions: - exist: false - output_time_step: - units: sec - value: 1.0 - simulation_length: - units: sec - value: 100.0 - cells: 5 -reactions: -- coefficients: - A: 2.42E-17 # time 0 photolysis O2_1 - products: - O: 2.0 - reactants: - O2: 1.0 - type: ARRHENIUS -- coefficients: - A: 6.61E-09 # time 0 photolysis O3_1 - products: - O1D: 1.0 - O2: 1.0 - reactants: - O3: 1.0 - type: ARRHENIUS -- coefficients: - A: 1.15E-05 # time 0 photolysis O3_2 - products: - O: 1.0 - O2: 1.0 - reactants: - O3: 1.0 - type: ARRHENIUS -- coefficients: - A: 2.15e-11 - Ea: -1.518e-21 - products: - N2: 1.0 - O: 1.0 - reactants: - O1D: 1.0 - N2: 1.0 - type: ARRHENIUS -- coefficients: - A: 3.3e-11 - Ea: -7.59e-22 - products: - O2: 1.0 - O: 1.0 - reactants: - O1D: 1.0 - O2: 1.0 - type: ARRHENIUS -- coefficients: - A: 8e-12 - Ea: 2.8428e-20 - products: - O2: 2.0 - reactants: - O3: 1.0 - O: 1.0 - type: ARRHENIUS -- coefficients: - A: 6e-34 - B: -2.4 - products: - O3: 1.0 - M: 1.0 - reactants: - M: 1.0 - O2: 1.0 - O: 1.0 - type: ARRHENIUS -constant_species: -- description: "Third-body molecule. This is any molecule present in the system." - name: M -species: -- description: Ar - name: Ar -- description: CO2 - name: CO2 -- description: H2O - name: H2O -- description: N2 - name: N2 -- description: O1D - name: O1D -- description: O - name: O -- description: O2 - name: O2 -- description: O3 - name: O3 diff --git a/test/tchem/config_cb05cl_ae5.yaml b/test/tchem/config_gas_cb05cl_ae5_with_SIMPOL.yaml old mode 100755 new mode 100644 similarity index 98% rename from test/tchem/config_cb05cl_ae5.yaml rename to test/tchem/config_gas_cb05cl_ae5_with_SIMPOL.yaml index 51216b042..5e356522b --- a/test/tchem/config_cb05cl_ae5.yaml +++ b/test/tchem/config_gas_cb05cl_ae5_with_SIMPOL.yaml @@ -262,21 +262,27 @@ initial_state: initial_value: [780800.0] units: mol m-3 constant_species: -- description: methane - name: CH4 -- description: M - name: M -- description: molecular oxygen - name: O2 -- description: water vapor - name: H2O -- description: molecular hydrogen - name: H2 - description: third body name: M +- description: molecular oxygen + name: O2 - description: N2 name: N2 +- description: methane + name: CH4 +- description: molecular hydrogen + name: H2 +- description: water vapor + name: H2O species: +- description: gas-phase product from isoprene oxidation by OH + name: ISOP-P1 +- description: gas-phase product from isoprene oxidation by O3 + name: ISOP-P2 +- description: gas-phase product from monoterpene oxidation by OH + name: TERP-P1 +- description: gas-phase product from monoterpene oxidation by O3 + name: TERP-P2 - description: acetic and higher carboxylic acids name: AACD - description: acetaldehyde @@ -430,6 +436,42 @@ species: - description: not sure what this is name: DUMMY reactions: +- type: ARRHENIUS + reactants: + OH: 1 + ISOP: 1 + products: + ISOP-P1: 0.192 + coefficients: + A: 2.54e-11 + C: 407.6 +- type: ARRHENIUS + reactants: + O3: 1 + ISOP: 1 + products: + ISOP-P2: 0.215 + coefficients: + A: 7.86e-15 + C: -1912.0 +- type: ARRHENIUS + reactants: + OH: 1 + TERP: 1 + products: + TERP-P1: 0.0288 + coefficients: + A: 1.5e-11 + C: 449.0 +- type: ARRHENIUS + reactants: + O3: 1 + TERP: 1 + products: + TERP-P2: 0.232 + coefficients: + A: 1.2e-15 + C: -821.0 - MUSICA_name: R1 reactants: NO2: 1 diff --git a/test/tchem/gas_init_chapman.dat b/test/tchem/gas_init_chapman.dat deleted file mode 100644 index 66d1c6ab5..000000000 --- a/test/tchem/gas_init_chapman.dat +++ /dev/null @@ -1,7 +0,0 @@ -# species initial concentration (ppb) -Ar 33.4 -CO2 1.46 -N2 2.8e3 -O2 0.75e3 -O3 8.1e-3 -M 4.6373815300000007e-10 diff --git a/test/tchem/pressure_chapman.dat b/test/tchem/pressure_chapman.dat deleted file mode 100644 index 03d132842..000000000 --- a/test/tchem/pressure_chapman.dat +++ /dev/null @@ -1,4 +0,0 @@ -# time (s) -# pressure (Pa) -time 0 -pressure 6152.049805 diff --git a/test/tchem/run_part_cb05cl_ae5.spec b/test/tchem/run_part_cb05cl_ae5_with_SIMPOL.spec similarity index 90% rename from test/tchem/run_part_cb05cl_ae5.spec rename to test/tchem/run_part_cb05cl_ae5_with_SIMPOL.spec index 296463b2e..e6c2e0635 100644 --- a/test/tchem/run_part_cb05cl_ae5.spec +++ b/test/tchem/run_part_cb05cl_ae5_with_SIMPOL.spec @@ -1,7 +1,7 @@ run_type particle # particle-resolved run output_prefix out/tchem_cb05cl_ae5 # prefix of output files n_repeat 1 # number of Monte Carlo repeats -n_part 100 # total number of particles +n_part 20 # total number of particles restart no # whether to restart from saved state (yes/no) do_select_weighting no # whether to select weighting explicitly (yes/no) @@ -12,13 +12,12 @@ t_progress 60 # progress printing interval (0 disables) (s) do_camp_chem no # whether to use CAMP for chemistry do_tchem yes # whether to use TChem for chemistry -tchem_gas_config config_cb05cl_ae5.yaml -tchem_aero_config config_cb05cl_ae5.yaml -tchem_numerics_config solver_cb05cl_ae5.yaml +tchem_gas_config config_gas_cb05cl_ae5_with_SIMPOL.yaml +tchem_aero_config config_aero_cb05cl_ae5_with_SIMPOL.yaml +tchem_numerics_config solver_cb05cl_ae5_with_SIMPOL.yaml gas_init gas_init_cb05cl_ae5.dat # initial gas mixing ratios -aerosol_data aero_data.dat # file containing aerosol data do_fractal no # whether to do fractal treatment aerosol_init aero_init_dist.dat # aerosol initial condition file diff --git a/test/tchem/run_part_chapman.spec b/test/tchem/run_part_chapman.spec deleted file mode 100644 index e28a9dae5..000000000 --- a/test/tchem/run_part_chapman.spec +++ /dev/null @@ -1,50 +0,0 @@ -run_type particle # particle-resolved run -output_prefix out/tchem_chapman # prefix of output files -n_repeat 1 # number of Monte Carlo repeats -n_part 100 # total number of particles -restart no # whether to restart from saved state (yes/no) -do_select_weighting no # whether to select weighting explicitly (yes/no) - -t_max 1000000 # total simulation time (s) -del_t 100 # timestep (s) -t_output 1000 # output interval (0 disables) (s) -t_progress 10000 # progress printing interval (0 disables) (s) - -do_camp_chem no # whether to use CAMP for chemistry -do_tchem yes # whether to use TChem for chemistry -tchem_gas_config config_chapman.yaml -tchem_aero_config config_chapman.yaml -tchem_numerics_config solver_chapman.yaml - -gas_init gas_init_chapman.dat # initial gas mixing ratios - -aerosol_data aero_data.dat # file containing aerosol data -do_fractal no # whether to do fractal treatment -aerosol_init aero_init_dist.dat # aerosol initial condition file - -temp_profile temp_chapman.dat # temperature profile file -pressure_profile pressure_chapman.dat # pressure profile file -height_profile height.dat # height profile file -gas_emissions gas_emit_empty.dat # gas emissions file -gas_background gas_back.dat # background gas mixing ratios file -aero_emissions aero_emit.dat # aerosol emissions file -aero_background aero_back.dat # aerosol background file -loss_function none # particle loss function - -rel_humidity 9.0034351828398e-08 # initial relative humidity (1) -latitude 40 # latitude (degrees, -90 to 90) -longitude 0 # longitude (degrees, -180 to 180) -altitude 0 # altitude (m) -start_time 0 # start time (s since 00:00 UTC) -start_day 1 # start day of year (UTC) - -do_coagulation no # whether to do coagulation (yes/no) -do_condensation no # whether to do condensation (yes/no) -do_mosaic no # whether to do MOSAIC (yes/no) -do_nucleation no # whether to do nucleation (yes/no) - -rand_init 0 # random initialization (0 to auto-generate) -allow_doubling yes # whether to allow doubling (yes/no) -allow_halving yes # whether to allow halving (yes/no) -record_removals no # whether to record particle removals (yes/no) -do_parallel no # whether to run in parallel (yes/no) diff --git a/test/tchem/solver_cb05cl_ae5.yaml b/test/tchem/solver_cb05cl_ae5.yaml deleted file mode 100644 index 6afc253e2..000000000 --- a/test/tchem/solver_cb05cl_ae5.yaml +++ /dev/null @@ -1,9 +0,0 @@ -solver_info: - atol_time: 1e-6 - rtol_time: 1e-6 - dtmin: 1e-20 - atol_newton: 1e-18 - rtol_newton: 1e-8 - max_newton_iterations: 100 - max_time_iterations: 1000000 - jacobian_interval: 100 diff --git a/test/tchem/solver_cb05cl_ae5_with_SIMPOL.yaml b/test/tchem/solver_cb05cl_ae5_with_SIMPOL.yaml new file mode 100644 index 000000000..ea617709e --- /dev/null +++ b/test/tchem/solver_cb05cl_ae5_with_SIMPOL.yaml @@ -0,0 +1,9 @@ +solver_info: + atol_time: 1e-12 + rtol_time: 1e-3 + dtmin: 1e-20 + atol_newton: 1e-12 + rtol_newton: 1e-8 + max_newton_iterations: 20 + max_time_iterations: 200000 + jacobian_interval: 100 diff --git a/test/tchem/solver_chapman.yaml b/test/tchem/solver_chapman.yaml deleted file mode 100644 index 96bab04ee..000000000 --- a/test/tchem/solver_chapman.yaml +++ /dev/null @@ -1,9 +0,0 @@ -solver_info: - atol_time: 1e-6 - rtol_time: 1e-6 - dtmin: 1e-20 - atol_newton: 1e-3 - rtol_newton: 1e-6 - max_newton_iterations: 100 - max_time_iterations: 100000 - jacobian_interval: 100 diff --git a/test/tchem/tchem_cb05cl_ae5_aero_time_saved.txt 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3.339999999999999858e+01 1.459999999999999964e+00 1.189999999999999912e-02 2.800000000000000000e+03 2.002249635400000000e-18 8.095324278299998594e-03 7.500081022100000609e+02 8.803968327999998991e-08 4.637381530000000577e-10 -1.000000000000000000e+06 3.339999999999999858e+01 1.459999999999999964e+00 1.189999999999999912e-02 2.800000000000000000e+03 2.002249635400000000e-18 8.095324278299998594e-03 7.500081022100000609e+02 8.803968327999998991e-08 4.637381530000000577e-10 diff --git a/test/tchem/temp_chapman.dat b/test/tchem/temp_chapman.dat deleted file mode 100644 index 41070eb73..000000000 --- a/test/tchem/temp_chapman.dat +++ /dev/null @@ -1,4 +0,0 @@ -# time (s) -# temp (K) -time 0 -temp 206.6374207 diff --git a/test/tchem/test_tchem_1.sh b/test/tchem/test_tchem_1.sh index ecdcb3c8c..fd93f9446 100755 --- a/test/tchem/test_tchem_1.sh +++ b/test/tchem/test_tchem_1.sh @@ -9,6 +9,6 @@ cd ${0%/*} # make the output directory if it doesn't exist mkdir -p out -../../partmc run_part_chapman.spec -../../extract_gas out/tchem_chapman_0001 -../../numeric_diff --by col --rel-tol 0.4 out/tchem_chapman_0001_gas.txt tchem_chapman_gas_saved.txt +../../partmc run_part_cb05cl_ae5_with_SIMPOL.spec +../../extract_gas out/tchem_cb05cl_ae5_0001 +../../numeric_diff --by col --rel-tol 0.4 out/tchem_cb05cl_ae5_0001_gas.txt tchem_cb05cl_ae5_gas_saved.txt diff --git a/test/tchem/test_tchem_2.sh b/test/tchem/test_tchem_2.sh index 15c2dce2b..b6aaf2715 100755 --- a/test/tchem/test_tchem_2.sh +++ b/test/tchem/test_tchem_2.sh @@ -9,6 +9,5 @@ cd ${0%/*} # make the output directory if it doesn't exist mkdir -p out -../../partmc run_part_cb05cl_ae5.spec -../../extract_gas out/tchem_cb05cl_ae5_0001 -../../numeric_diff --by col --rel-tol 0.4 out/tchem_cb05cl_ae5_0001_gas.txt tchem_cb05cl_ae5_gas_saved.txt +../../extract_aero_time out/tchem_cb05cl_ae5_0001 +../../numeric_diff --rel-tol 0.4 out/tchem_cb05cl_ae5_0001_aero_time.txt tchem_cb05cl_ae5_aero_time_saved.txt