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sha256:a1189e0dcab789676883a3acb5b2c5c14d8dd9bb0eb1f74830d9ea7230ad55b6 +size 13205099 diff --git a/data/dolo_fgcs_3_skip/timings.qs2 b/data/dolo_fgcs_3_skip/timings.qs2 new file mode 100644 index 000000000..d97d65bf6 --- /dev/null +++ b/data/dolo_fgcs_3_skip/timings.qs2 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e25dc4ddd3dcaec2eea332c13b7aa717332a903aa78b08701f91f48de5bfef66 +size 2431 diff --git a/src/Chemistry/ChemistryDefs.hpp b/src/Chemistry/ChemistryDefs.hpp index 655eaf2d5..ea6c94052 100644 --- a/src/Chemistry/ChemistryDefs.hpp +++ b/src/Chemistry/ChemistryDefs.hpp @@ -6,7 +6,13 @@ namespace poet { enum DHT_PROP_TYPES { DHT_TYPE_DEFAULT, DHT_TYPE_CHARGE, DHT_TYPE_TOTAL }; -enum CHEMISTRY_OUT_SOURCE { CHEM_PQC, CHEM_DHT, CHEM_INTERP, CHEM_AISURR }; +enum CHEMISTRY_OUT_SOURCE { + CHEM_PQC, + CHEM_DHT, + CHEM_INTERP, + CHEM_AISURR, + CHEM_SKIP +}; struct WorkPackage { std::size_t size; diff --git a/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp b/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp index 83db27ff8..402f167e7 100644 --- a/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp +++ b/src/Chemistry/SurrogateModels/DHT_Wrapper.cpp @@ -128,7 +128,7 @@ void DHT_Wrapper::fillDHT(const WorkPackage &work_package) { dht_results.locations.resize(length); dht_results.filledDHT = std::vector(length, false); for (int i = 0; i < length; i++) { - // If true grid cell was simulated, needs to be inserted into dht + // If true, grid cell was simulated, needs to be inserted into dht if (work_package.mapping[i] != CHEM_PQC) { continue; } diff --git a/src/Chemistry/WorkerFunctions.cpp b/src/Chemistry/WorkerFunctions.cpp index b7eb6096c..886316a09 100644 --- a/src/Chemistry/WorkerFunctions.cpp +++ b/src/Chemistry/WorkerFunctions.cpp @@ -131,6 +131,9 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status, int count = double_count; std::vector mpi_buffer(count); + constexpr int CL_INDEX = 7; + constexpr double CL_THRESHOLD = 1e-10; + /* receive */ MPI_Recv(mpi_buffer.data(), count, MPI_DOUBLE, 0, LOOP_WORK, this->group_comm, MPI_STATUS_IGNORE); @@ -162,6 +165,15 @@ void poet::ChemistryModule::WorkerDoWork(MPI_Status &probe_status, mpi_buffer.begin() + this->prop_count * (wp_i + 1)); } + /* skip simulation of cells cells where Cl concentration is below threshold */ + + for (std::size_t wp_i = 0; wp_i < s_curr_wp.size; wp_i++) { + if (s_curr_wp.input[wp_i][CL_INDEX] < CL_THRESHOLD) { + s_curr_wp.mapping[wp_i] = CHEM_SKIP; + s_curr_wp.output[wp_i] = s_curr_wp.input[wp_i]; + } + } + // std::cout << this->comm_rank << ":" << counter++ << std::endl; if (dht_enabled || interp_enabled) { dht->prepareKeys(s_curr_wp.input, dt); @@ -319,6 +331,11 @@ void poet::ChemistryModule::WorkerRunWorkPackage(WorkPackage &work_package, to_ignore.push_back(wp_id); } } + + if (to_ignore.size() == work_package.size) { + return; + } + this->pqc_runner->run(inout_chem, dTimestep, to_ignore); for (std::size_t wp_id = 0; wp_id < work_package.size; wp_id++) {