From 55a1ac4022332d292c27698de2a7bf088452585f Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Thu, 12 Jun 2025 13:28:58 -0700 Subject: [PATCH 1/3] Compute trajectory output only if requested in the config. Previously, trajectory output for the expected energy level and the population were computed even though they were not written to files, which increases compute time because this is done at each time step. Now, the values are only computed if the user had requested this output in the configuration file. The configuration string is parsed in the constructor of the Output class, which stores booleans to determine which output was requested by the user. If booleans are true, the 0-th petsc rank opens the files, writes the data per timestep, and closes the files. Note that computing reduced output values per oscillator require an MPI allreduce over all petsc ranks. Hence, all petsc ranks need to compute the output whereas only the 0-th rank writes them to the open file. --- include/output.hpp | 14 +- src/output.cpp | 161 +++++++++--------- .../nlevels_4_4_4_4/nlevels_4_4_4_4.cfg | 2 +- 3 files changed, 93 insertions(+), 84 deletions(-) diff --git a/include/output.hpp b/include/output.hpp index c1b5d875..7958e7b2 100644 --- a/include/output.hpp +++ b/include/output.hpp @@ -19,13 +19,19 @@ class Output{ int output_frequency; /* Output frequency in time domain: write output at every time step. */ std::vector > outputstr; // List of outputs for each oscillator - bool writefullstate; /* Flag to determin if full state vector should be written to file */ + bool writeFullState; /* Flag to determine if full state vector should be written to file */ FILE *ufile; /* File for writing real part of solution vector */ FILE *vfile; /* File for writing imaginary part of solution vector */ - std::vectorexpectedfile; /* Files for writing the evolution of the expected energy levels per oscillator */ - FILE *expectedfile_comp; /* File for writing the evolution of the expected energy level of the composite system */ - FILE *populationfile_comp; /* File for writing the evolution of the population of the composite system */ + + std::vector writeExpectedEnergy; ///< Flag to determine if the evolution of the expected energy per oscillator should be written to files. + bool writeExpectedEnergy_comp; ///< Flag to determine if the evolution of the expected energy of the full composite system should be written to file + std::vectorexpectedfile; /* Files for writing the evolution of the expected energy per oscillator */ + FILE *expectedfile_comp; /* File for writing the evolution of the expected energy level of the full composite system */ + + std::vector writePopulation; ///< Flag to determine if the evolution of the energy level occupations per oscillator should be written to files. + bool writePopulation_comp; ///< Flag to determine if the evolution of the energy level occupations of the full composite system should be written to file std::vectorpopulationfile; /* Files for writing population over time */ + FILE *populationfile_comp; /* File for writing the evolution of the population of the composite system */ // VecScatter scat; /* Petsc's scatter context to communicate a state across petsc's cores */ // Vec xseq; /* A sequential vector for IO. */ diff --git a/src/output.cpp b/src/output.cpp index 641bb8f8..30d739b9 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -36,35 +36,44 @@ Output::Output(MapParam& config, MPI_Comm comm_petsc, MPI_Comm comm_init, int no fprintf(optimfile, "#\"iter\" \"Objective\" \"||Pr(grad)||\" \"LS step\" \"F_avg\" \"Terminal cost\" \"Tikhonov-regul\" \"Penalty-term\" \"State variation\" \"Energy-term\" \"Control variation\"\n"); } - /* Read from config what output is desired */ + /* Reset flags and data file pointers */ + ufile = NULL; + vfile = NULL; + for (int i=0; i< noscillators; i++) expectedfile.push_back (NULL); + for (int i=0; i< noscillators; i++) populationfile.push_back (NULL); + expectedfile_comp=NULL; + populationfile_comp=NULL; + writeFullState = false; + writeExpectedEnergy_comp = false; + writePopulation_comp = false; + for (int i=0; i fillme; config.GetVecStrParam("output" + std::to_string(i), fillme, "none"); outputstr.push_back(fillme); } - /* Search through outputstrings to see if any oscillator contains "fullstate" */ - writefullstate = false; - for (size_t i=0; i time-steps */ if (timestep % output_frequency == 0) { - /* Write expected energy levels to file */ for (size_t iosc = 0; iosc < expectedfile.size(); iosc++) { - double expected = mastereq->getOscillator(iosc)->expectedEnergy(state); - if (expectedfile[iosc] != NULL) { - fprintf(expectedfile[iosc], "%.8f %1.14e\n", time, expected); + if (writeExpectedEnergy[iosc]) { + double expected = mastereq->getOscillator(iosc)->expectedEnergy(state); + if (mpirank_petsc==0) fprintf(expectedfile[iosc], "%.8f %1.14e\n", time, expected); } } - - double expected_comp = mastereq->expectedEnergy(state); - if (expectedfile_comp != NULL) { - fprintf(expectedfile_comp, "%.8f %1.14e\n", time, expected_comp); + if (writeExpectedEnergy_comp) { + double expected_comp = mastereq->expectedEnergy(state); + if (mpirank_petsc==0) fprintf(expectedfile_comp, "%.8f %1.14e\n", time, expected_comp); } /* Write population to file */ for (size_t iosc = 0; iosc < populationfile.size(); iosc++) { - std::vector pop (mastereq->getOscillator(iosc)->getNLevels(), 0.0); - mastereq->getOscillator(iosc)->population(state, pop); - if (populationfile[iosc] != NULL) { - fprintf(populationfile[iosc], "%.8f ", time); - for (size_t i = 0; i pop (mastereq->getOscillator(iosc)->getNLevels(), 0.0); + mastereq->getOscillator(iosc)->population(state, pop); + if (mpirank_petsc == 0) { + fprintf(populationfile[iosc], "%.8f ", time); + for (size_t i = 0; i population_comp; - mastereq->population(state, population_comp); - if (populationfile_comp != NULL) { - fprintf(populationfile_comp, "%.8f ", time); - for (size_t i=0; i population_comp; + mastereq->population(state, population_comp); + if (mpirank_petsc == 0) { + fprintf(populationfile_comp, "%.8f ", time); + for (size_t i=0; ix, xseq, INSERT_VALUES, SCATTER_FORWARD); // VecScatterEnd(scat, u->x, xseq, INSERT_VALUES, SCATTER_FORWARD); - /* Write full state vector to file */ - if (ufile != NULL && vfile != NULL) { + /* On first petsc rank, write full state vector to file */ + if (mpirank_petsc == 0) { fprintf(ufile, "%.8f ", time); fprintf(vfile, "%.8f ", time); - const PetscScalar *x; VecGetArrayRead(state, &x); for (int i=0; igetDim(); i++) { @@ -262,9 +265,9 @@ void Output::writeDataFiles(int timestep, double time, const Vec state, MasterEq fprintf(vfile, "\n"); VecRestoreArrayRead(state, &x); } - /* Destroy scatter context and vector */ - // VecScatterDestroy(&scat); - // VecDestroy(&xseq); // TODO create and destroy scatter and xseq in contructor/destructor + /* Destroy scatter context and vector */ + // VecScatterDestroy(&scat); + // VecDestroy(&xseq); // TODO create and destroy scatter and xseq in contructor/destructor } } } diff --git a/tests/regression/nlevels_4_4_4_4/nlevels_4_4_4_4.cfg b/tests/regression/nlevels_4_4_4_4/nlevels_4_4_4_4.cfg index 5a606888..8074218d 100644 --- a/tests/regression/nlevels_4_4_4_4/nlevels_4_4_4_4.cfg +++ b/tests/regression/nlevels_4_4_4_4/nlevels_4_4_4_4.cfg @@ -44,7 +44,7 @@ optim_penalty_energy= 0.0 optim_penalty_variation= 0.0 optim_regul_tik0=false datadir = ./data_out -output0 = expectedEnergy, population +output0 = expectedEnergy, population, expectedEnergyComposite, populationComposite output1 = expectedEnergy, population output2 = expectedEnergy, population output3 = expectedEnergy, population From 7fd333b4caf1a2288b2ce3c67062490e05045d1e Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Thu, 12 Jun 2025 13:38:16 -0700 Subject: [PATCH 2/3] Rename DataFiles to TrajectoryDataFiles. --- include/output.hpp | 6 +++--- include/timestepper.hpp | 2 +- src/main.cpp | 6 +++--- src/optimproblem.cpp | 2 +- src/output.cpp | 6 +++--- src/timestepper.cpp | 16 ++++++++-------- 6 files changed, 19 insertions(+), 19 deletions(-) diff --git a/include/output.hpp b/include/output.hpp index 7958e7b2..1de815ea 100644 --- a/include/output.hpp +++ b/include/output.hpp @@ -55,8 +55,8 @@ class Output{ void writeGradient(Vec grad); /* Open, write and close files for fullstate and expected energy levels over time */ - void openDataFiles(std::string prefix, int initid); - void writeDataFiles(int timestep, double time, const Vec state, MasterEq* mastereq); - void closeDataFiles(); + void openTrajectoryDataFiles(std::string prefix, int initid); + void writeTrajectoryDataFiles(int timestep, double time, const Vec state, MasterEq* mastereq); + void closeTrajectoryDataFiles(); }; diff --git a/include/timestepper.hpp b/include/timestepper.hpp index b8da3944..500166f0 100644 --- a/include/timestepper.hpp +++ b/include/timestepper.hpp @@ -28,7 +28,7 @@ class TimeStepper{ int ntime; // number of time steps double total_time; // final time double dt; // time step size - bool writeDataFiles; /* Flag to determine whether or not trajectory data will be written to files during forward simulation */ + bool writeTrajectoryDataFiles; /* Flag to determine whether or not trajectory data will be written to files during forward simulation */ Vec redgrad; /* Reduced gradient */ diff --git a/src/main.cpp b/src/main.cpp index 14be7aa7..bd5f377d 100644 --- a/src/main.cpp +++ b/src/main.cpp @@ -413,7 +413,7 @@ int main(int argc,char **argv) optimctx->getStartingPoint(xinit); VecCopy(xinit, optimctx->xinit); // Store the initial guess if (mpirank_world == 0 && !quietmode) printf("\nStarting primal solver... \n"); - optimctx->timestepper->writeDataFiles = true; + optimctx->timestepper->writeTrajectoryDataFiles = true; objective = optimctx->evalF(xinit); if (mpirank_world == 0 && !quietmode) printf("\nTotal objective = %1.14e, \n", objective); optimctx->getSolution(&opt); @@ -424,7 +424,7 @@ int main(int argc,char **argv) optimctx->getStartingPoint(xinit); VecCopy(xinit, optimctx->xinit); // Store the initial guess if (mpirank_world == 0 && !quietmode) printf("\nStarting adjoint solver...\n"); - optimctx->timestepper->writeDataFiles = true; + optimctx->timestepper->writeTrajectoryDataFiles = true; optimctx->evalGradF(xinit, grad); VecNorm(grad, NORM_2, &gnorm); // VecView(grad, PETSC_VIEWER_STDOUT_WORLD); @@ -440,7 +440,7 @@ int main(int argc,char **argv) optimctx->getStartingPoint(xinit); VecCopy(xinit, optimctx->xinit); // Store the initial guess if (mpirank_world == 0 && !quietmode) printf("\nStarting Optimization solver ... \n"); - optimctx->timestepper->writeDataFiles = false; + optimctx->timestepper->writeTrajectoryDataFiles = false; optimctx->solve(xinit); optimctx->getSolution(&opt); } diff --git a/src/optimproblem.cpp b/src/optimproblem.cpp index cb5f4951..ec7b87b8 100644 --- a/src/optimproblem.cpp +++ b/src/optimproblem.cpp @@ -633,7 +633,7 @@ PetscErrorCode TaoMonitor(Tao tao,void*ptr){ ctx->output->writeControls(params, ctx->timestepper->mastereq, ctx->timestepper->ntime, ctx->timestepper->dt); // do one last forward evaluation while writing trajectory files - ctx->timestepper->writeDataFiles = true; + ctx->timestepper->writeTrajectoryDataFiles = true; ctx->evalF(params); // Print stopping reason to screen diff --git a/src/output.cpp b/src/output.cpp index 30d739b9..9a2170ae 100644 --- a/src/output.cpp +++ b/src/output.cpp @@ -156,7 +156,7 @@ void Output::writeControls(Vec params, MasterEq* mastereq, int ntime, double dt) } -void Output::openDataFiles(std::string prefix, int initid){ +void Output::openTrajectoryDataFiles(std::string prefix, int initid){ char filename[255]; // On the first petsc rank, open required files and print header information @@ -200,7 +200,7 @@ void Output::openDataFiles(std::string prefix, int initid){ } } -void Output::writeDataFiles(int timestep, double time, const Vec state, MasterEq* mastereq){ +void Output::writeTrajectoryDataFiles(int timestep, double time, const Vec state, MasterEq* mastereq){ /* Write output only every time-steps */ if (timestep % output_frequency == 0) { @@ -272,7 +272,7 @@ void Output::writeDataFiles(int timestep, double time, const Vec state, MasterEq } } -void Output::closeDataFiles(){ +void Output::closeTrajectoryDataFiles(){ /* Close output data files */ if (ufile != NULL) { diff --git a/src/timestepper.cpp b/src/timestepper.cpp index 6d2eb568..8ea29ae3 100644 --- a/src/timestepper.cpp +++ b/src/timestepper.cpp @@ -9,7 +9,7 @@ TimeStepper::TimeStepper() { dt = 0.0; storeFWD = false; MPI_Comm_rank(MPI_COMM_WORLD, &mpirank_world); - writeDataFiles = false; + writeTrajectoryDataFiles = false; } TimeStepper::TimeStepper(MasterEq* mastereq_, int ntime_, double total_time_, Output* output_, bool storeFWD_) : TimeStepper() { @@ -86,8 +86,8 @@ Vec TimeStepper::getState(size_t tindex){ Vec TimeStepper::solveODE(int initid, Vec rho_t0){ /* Open output files */ - if (writeDataFiles) { - output->openDataFiles("rho", initid); + if (writeTrajectoryDataFiles) { + output->openTrajectoryDataFiles("rho", initid); } /* Set initial condition */ @@ -118,8 +118,8 @@ Vec TimeStepper::solveODE(int initid, Vec rho_t0){ /* store and write current state. */ if (storeFWD) VecCopy(x, store_states[n]); - if (writeDataFiles) { - output->writeDataFiles(n, tstart, x, mastereq); + if (writeTrajectoryDataFiles) { + output->writeTrajectoryDataFiles(n, tstart, x, mastereq); } /* Take one time step */ @@ -159,9 +159,9 @@ Vec TimeStepper::solveODE(int initid, Vec rho_t0){ } /* Write last time step and close files */ - if (writeDataFiles) { - output->writeDataFiles(ntime, ntime*dt, x, mastereq); - output->closeDataFiles(); + if (writeTrajectoryDataFiles) { + output->writeTrajectoryDataFiles(ntime, ntime*dt, x, mastereq); + output->closeTrajectoryDataFiles(); } From 8414cc2b6a04d20ae9381cb4bb17efc046ed338a Mon Sep 17 00:00:00 2001 From: Stefanie Guenther Date: Thu, 12 Jun 2025 17:36:45 -0700 Subject: [PATCH 3/3] Add reg-test output for nlevels_4_4 case. --- .../base/expected_composite.iinit0000.dat | 502 ++++++++++++++++++ .../base/population_composite.iinit0000.dat | 502 ++++++++++++++++++ 2 files changed, 1004 insertions(+) create mode 100644 tests/regression/nlevels_4_4_4_4/base/expected_composite.iinit0000.dat create mode 100644 tests/regression/nlevels_4_4_4_4/base/population_composite.iinit0000.dat diff --git a/tests/regression/nlevels_4_4_4_4/base/expected_composite.iinit0000.dat b/tests/regression/nlevels_4_4_4_4/base/expected_composite.iinit0000.dat new file mode 100644 index 00000000..9fb50d1d --- /dev/null +++ b/tests/regression/nlevels_4_4_4_4/base/expected_composite.iinit0000.dat @@ -0,0 +1,502 @@ +#"time" "expected energy level" +0.00000000 6.40000000000000e+01 +0.01000000 6.40001503186644e+01 +0.02000000 6.40006012358523e+01 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