diff --git a/bin/tadah_cli.cpp b/bin/tadah_cli.cpp
index aabbced45922e0f4a65e2a7a8e61be5eb1cc1eb1..9f3451ee810569a222b7eb789bfb488dd25781c0 100644
--- a/bin/tadah_cli.cpp
+++ b/bin/tadah_cli.cpp
@@ -23,27 +23,6 @@
void TadahCLI::subcommand_train() {
- int rank = 0;
-
-#ifdef TADAH_BUILD_MPI
- int ncpu = 1;
- MPI_Comm_rank(MPI_COMM_WORLD, &rank);
- MPI_Comm_size(MPI_COMM_WORLD, &ncpu);
- if (ncpu<2) {
- std::cout << "Minimum number of cpus for an mpi version is 2" << std::endl;
- return;
- }
- if (train->count("--uncertainty")) {
- if (rank==0) {
- std::cout << "-----------------------------------------------------" << std::endl;
- std::cout << "The --uncertainty flag is not supported by MPI build." << std::endl;
- std::cout << "-----------------------------------------------" << std::endl;
- }
- return;
- }
-#endif
-
- CLI::Timer timer_tot {"Training", CLI::Timer::Big};
if(train->count("--verbose"))
set_verbose();
@@ -59,10 +38,12 @@ void TadahCLI::subcommand_train() {
config.add("STRESS", "true");
}
- if (rank==0)
- if (is_verbose()) std::cout << "Training mode" << std::endl;
-
#ifdef TADAH_BUILD_MPI
+ int rank = 0;
+ int ncpu = 1;
+ MPI_Comm_rank(MPI_COMM_WORLD, &rank);
+ MPI_Comm_size(MPI_COMM_WORLD, &ncpu);
+
/* MPI CODE:
* The PHI matrix is divided into local phi matrices.
*
@@ -89,13 +70,25 @@ void TadahCLI::subcommand_train() {
* 6. Each worker allocates memory for a local matrix phi
*/
- MPI_Trainer tr(config);
- tr.init(rank, ncpu);
-
// BEGIN HOST-WORKER
if (rank==0) {
+ if (ncpu<2) {
+ std::cout << "Minimum number of cpus for an mpi version is 2" << std::endl;
+ return;
+ }
+ if (train->count("--uncertainty")) {
+ if (rank==0) {
+ std::cout << "-----------------------------------------------------" << std::endl;
+ std::cout << "The --uncertainty flag is not supported by MPI build." << std::endl;
+ std::cout << "-----------------------------------------------" << std::endl;
+ }
+ return;
+ }
+ if (is_verbose()) std::cout << "Training..." << std::endl;
+ CLI::Timer timer_tot {"Training", CLI::Timer::Big};
// HOST is waiting for workers requests
- MPI_Trainer_HOST HOST(tr, rank, ncpu);
+ MPI_Trainer_HOST HOST(config, rank, ncpu);
+ HOST.init();
HOST.prep_wpckgs();
while (true) {
if (!HOST.has_packages()) {
@@ -105,25 +98,25 @@ void TadahCLI::subcommand_train() {
}
// probe ANY request from ANY worker
- tr.probe();
+ HOST.probe();
- if (tr.tag==MPI_Trainer::WORK_TAG) {
+ if (HOST.tag==MPI_Trainer::WORK_TAG) {
HOST.work_tag();
}
- else if (tr.tag==MPI_Trainer::DATA_TAG) {
+ else if (HOST.tag==MPI_Trainer::DATA_TAG) {
HOST.data_tag();
}
else {
throw std::runtime_error("HOST1: Unexpected request from "
- + std::to_string(tr.worker));
+ + std::to_string(HOST.worker));
}
}
// work finised, collect remaining data and release all workers
int count=1; // count number of release workers, skip host
while(true) {
- tr.probe();
- if (tr.tag==MPI_Trainer::DATA_TAG) {
+ HOST.probe();
+ if (HOST.tag==MPI_Trainer::DATA_TAG) {
HOST.data_tag();
}
else {
@@ -131,40 +124,45 @@ void TadahCLI::subcommand_train() {
}
if (count==ncpu) { break; } // count starts from 1
}
+
+ HOST.solve();
+ Config param_file = HOST.model->get_param_file();
+ param_file.check_pot_file();
+ std::ofstream outfile;
+ outfile.open ("pot.tadah");
+ outfile << param_file << std::endl;;
+ if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
}
else { // WORKER
- MPI_Trainer_WORKER WORKER(tr, rank, ncpu);
+ MPI_Trainer_WORKER WORKER(config, rank, ncpu);
+ WORKER.init();
while (true) {
// ask for more work...
- MPI_Send (&tr.rows_available, 1, MPI_INT, 0, MPI_Trainer::WORK_TAG, MPI_COMM_WORLD);
+ MPI_Send (&WORKER.rows_available, 1, MPI_INT, 0, MPI_Trainer::WORK_TAG, MPI_COMM_WORLD);
// request from root or from other workers
- tr.probe();
+ WORKER.probe();
// release a worker
- if (tr.tag == MPI_Trainer::RELEASE_TAG) {
+ if (WORKER.tag == MPI_Trainer::RELEASE_TAG) {
WORKER.release_tag();
break;
}
- else if (tr.tag == MPI_Trainer::WAIT_TAG) {
+ else if (WORKER.tag == MPI_Trainer::WAIT_TAG) {
// do nothing here; ask for more work in the next cycle
WORKER.wait_tag();
}
- else if (tr.tag == MPI_Trainer::DATA_TAG) {
+ else if (WORKER.tag == MPI_Trainer::DATA_TAG) {
WORKER.data_tag();
}
- else if (tr.tag == MPI_Trainer::WORK_TAG) {
+ else if (WORKER.tag == MPI_Trainer::WORK_TAG) {
WORKER.work_tag();
}
}
+ WORKER.solve();
}
- // END HOST-WORKER
- // All local phi matrices are computed by this point
- //
- tr.solve();
-
-
#else // NON MPI VERSION
+ CLI::Timer timer_tot {"Training", CLI::Timer::Big};
Trainer tr(config);
if (is_verbose()) std::cout << "Loading structures..." << std::flush;
StructureDB stdb(tr.config);
@@ -182,33 +180,27 @@ void TadahCLI::subcommand_train() {
if (is_verbose()) std::cout << "Done!" << std::endl;
-#endif
-
- if (rank==0) {
- Config param_file = tr.model->get_param_file();
- param_file.check_pot_file();
- std::ofstream outfile;
- outfile.open ("pot.tadah");
- outfile << param_file << std::endl;;
-
-#ifndef TADAH_BUILD_MPI
- if(train->count("--uncertainty")) {
- t_type weights = tr.model->get_weights();
- t_type unc = tr.model->get_weights_uncertainty();
- Output(param_file,false).print_train_unc(weights, unc);
- }
-#endif
+ Config param_file = tr.model->get_param_file();
+ param_file.check_pot_file();
+ std::ofstream outfile;
+ outfile.open ("pot.tadah");
+ outfile << param_file << std::endl;;
- if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
+ if(train->count("--uncertainty")) {
+ t_type weights = tr.model->get_weights();
+ t_type unc = tr.model->get_weights_uncertainty();
+ Output(param_file,false).print_train_unc(weights, unc);
}
+ if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
+#endif
}
void TadahCLI::subcommand_predict() {
CLI::Timer timer_tot {"Prediction", CLI::Timer::Big};
if(predict->count("--verbose"))
set_verbose();
- if (is_verbose()) std::cout << "Prediction mode" << std::endl;
+ // if (is_verbose()) std::cout << "Prediction..." << std::endl;
Config pot_config(pot_file);
pot_config.check_for_predict();
pot_config.remove("VERBOSE");
@@ -256,7 +248,7 @@ void TadahCLI::subcommand_predict() {
DescriptorsCalc<> dc(pot_config,*DCS.d2b,*DCS.d3b,*DCS.dmb,
*DCS.c2b,*DCS.c3b,*DCS.cmb);
- if (is_verbose()) std::cout << "Prediction start..." << std::flush;
+ if (is_verbose()) std::cout << "Prediction..." << std::flush;
DM_Function_Base *fb = CONFIG::factory<DM_Function_Base,Config&>(
pot_config.get<std::string>("MODEL",1),pot_config);
M_Tadah_Base *modelp = CONFIG::factory<M_Tadah_Base,DM_Function_Base&,Config&>(
@@ -328,25 +320,25 @@ void TadahCLI::subcommand_hpo(
#endif
if (rank==0)
- if (is_verbose()) std::cout << "HPO mode" << std::endl;
+ if (is_verbose()) std::cout << "Optimising HPs..." << std::endl;
- CLI::Timer timer_tot {"HPO", CLI::Timer::Big};
+ CLI::Timer timer_tot {"HPO", CLI::Timer::Big};
- if(hpo->count("--verbose"))
- set_verbose();
- Config config(config_file);
- config.remove("CHECKPRESS");
- config.add("CHECKPRESS", "true");
- config.check_for_training();
+ if(hpo->count("--verbose"))
+ set_verbose();
+ Config config(config_file);
+ config.remove("CHECKPRESS");
+ config.add("CHECKPRESS", "true");
+ config.check_for_training();
- if(hpo->count("--Force")) {
- config.remove("FORCE");
- config.add("FORCE", "true");
- }
- if(hpo->count("--Stress")) {
- config.remove("STRESS");
- config.add("STRESS", "true");
- }
+ if(hpo->count("--Force")) {
+ config.remove("FORCE");
+ config.add("FORCE", "true");
+ }
+ if(hpo->count("--Stress")) {
+ config.remove("STRESS");
+ config.add("STRESS", "true");
+ }
#ifdef TADAH_BUILD_MPI
if (rank==0) {
@@ -364,48 +356,46 @@ void TadahCLI::subcommand_hpo(
// TODO broadcase config to all workers instead of dumping it on the disk
Config config("config.temp");
- MPI_Trainer tr(config);
- tr.init(rank, ncpu);
- MPI_Trainer_WORKER WORKER(tr, rank, ncpu);
+ MPI_Trainer_WORKER WORKER(config, rank, ncpu);
+ WORKER.init();
while (true) {
// ask for more work...
- MPI_Send (&tr.rows_available, 1, MPI_INT, 0, MPI_Trainer::WORK_TAG, MPI_COMM_WORLD);
+ MPI_Send (&WORKER.rows_available, 1, MPI_INT, 0, MPI_Trainer::WORK_TAG, MPI_COMM_WORLD);
// request from root or from other workers
- tr.probe();
+ WORKER.probe();
// release a worker
- if (tr.tag == MPI_Trainer::RELEASE_TAG) {
+ if (WORKER.tag == MPI_Trainer::RELEASE_TAG) {
WORKER.release_tag();
break;
}
- else if (tr.tag == MPI_Trainer::WAIT_TAG) {
+ else if (WORKER.tag == MPI_Trainer::WAIT_TAG) {
// do nothing here; ask for more work in the next cycle
WORKER.wait_tag();
}
- else if (tr.tag == MPI_Trainer::DATA_TAG) {
+ else if (WORKER.tag == MPI_Trainer::DATA_TAG) {
WORKER.data_tag();
}
- else if (tr.tag == MPI_Trainer::WORK_TAG) {
+ else if (WORKER.tag == MPI_Trainer::WORK_TAG) {
WORKER.work_tag();
}
}
-
- tr.solve();
+ WORKER.solve();
}
}
#else
- hpo_run(config, target_file);
+ hpo_run(config, target_file);
#endif
- if (rank==0)
- if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
+ if (rank==0)
+ if (is_verbose()) std::cout << timer_tot.to_string() << std::endl;
#else
- std::cout << "-----------------------------------------------" << std::endl;
- std::cout << "This subcommand is not supported by this build." << std::endl;
- std::cout << "Tadah! Must by compiled with HPO support." << std::endl;
- std::cout << "See documentation for details." << std::endl;
- std::cout << "-----------------------------------------------" << std::endl;
+ std::cout << "-----------------------------------------------" << std::endl;
+ std::cout << "This subcommand is not supported by this build." << std::endl;
+ std::cout << "Tadah! Must by compiled with HPO support." << std::endl;
+ std::cout << "See documentation for details." << std::endl;
+ std::cout << "-----------------------------------------------" << std::endl;
#endif
}