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- /**********************************************************
-
- This software is part of J.-S. Caux's ABACUS library.
-
- Copyright (c) J.-S. Caux.
-
- -----------------------------------------------------------
-
- File: LiebLin_DSF_over_Ensemble_par.cc
-
- Purpose: main function for ABACUS for LiebLin gas, averaging over an Ensemble, parallel implementation.
-
- ***********************************************************/
-
- #include "ABACUS.h"
- #include "mpi.h"
-
- using namespace std;
- using namespace ABACUS;
-
-
- int main(int argc, char* argv[])
- {
-
- if (argc != 10) { // provide some info
-
- cout << endl << "Welcome to ABACUS\t(copyright J.-S. Caux)." << endl;
- cout << endl << "Usage of LiebLin_DSF_Tgt0 executable: " << endl;
- cout << endl << "Provide the following arguments:" << endl << endl;
- cout << "char whichDSF \t\t Which structure factor should be calculated ? Options are: "
- "d for rho rho, g for psi psi{dagger}, o for psi{dagger} psi" << endl;
- cout << "DP c_int \t\t Value of the interaction parameter: use positive real values only" << endl;
- cout << "DP L \t\t\t Length of the system: use positive real values only" << endl;
- cout << "int N \t\t\t Number of particles: use positive integer values only" << endl;
- cout << "int iKmin" << endl << "int iKmax \t\t Min and max momentum integers to scan over: "
- "recommended values: -2*N and 2*N" << endl;
- cout << "DP kBT \t\t Temperature (positive only of course)" << endl;
- cout << "int Max_Secs \t\t Allowed computational time: (in seconds)" << endl;
- cout << "bool refine \t\t Is this a refinement of earlier calculations ? (0 == false, 1 == true)" << endl;
- cout << endl << "EXAMPLE: " << endl << endl;
- cout << "LiebLin_DSF_over_Ensemble d 1.0 100.0 100 0 200 0.56 10 600 0" << endl << endl;
- }
-
- else { // (argc == 10), correct nr of arguments
- char whichDSF = *argv[1];
- DP c_int = atof(argv[2]);
- DP L = atof(argv[3]);
- int N = atoi(argv[4]);
- int iKmin = atoi(argv[5]);
- int iKmax = atoi(argv[6]);
- DP kBT = atof(argv[7]);
- int Max_Secs = atoi(argv[8]);
- bool refine = (atoi(argv[9]) == 1);
-
- if (refine == false) ABACUSerror("Please run the serial version of LiebLin_DSF_over_Ensemble first.");
-
- MPI::Init(argc, argv);
-
- DP tstart = MPI::Wtime();
-
- int rank = MPI::COMM_WORLD.Get_rank();
- int nr_processors = MPI::COMM_WORLD.Get_size();
-
- if (nr_processors < 2) ABACUSerror("Give at least 2 processors to ABACUS parallel !");
-
-
- // Start by constructing (or loading) the state ensemble.
-
- LiebLin_Diagonal_State_Ensemble ensemble;
-
- stringstream ensfilestrstream;
- ensfilestrstream << "LiebLin_c_int_" << c_int << "_L_" << L << "_N_" << N << "_kBT_" << kBT << ".ens";
- string ensfilestr = ensfilestrstream.str();
- const char* ensfile_Cstr = ensfilestr.c_str();
-
- if (!refine) { // Construct the state ensemble
- ensemble = LiebLin_Thermal_Saddle_Point_Ensemble (c_int, L, N, kBT);
- ensemble.Save(ensfile_Cstr); // Save the ensemble
- }
-
- else { // load the ensemble data
- ensemble.Load(c_int, L, N, ensfile_Cstr);
- }
-
- MPI_Barrier (MPI::COMM_WORLD);
-
- // Now perform the DSF calculation over each state in the ensemble
-
- int Max_Secs_used = Max_Secs/ensemble.nstates;
-
- DP supercycle_time = 600.0; // allotted time per supercycle
-
- if (Max_Secs_used <= supercycle_time) ABACUSerror("Please allow more time in LiebLin_DSF_par.");
-
- // Main loop over ensemble:
- for (int ns = 0; ns < ensemble.nstates; ++ns) {
-
- tstart = MPI::Wtime();
- DP tnow = MPI::Wtime();
-
- string defaultScanStatename = ensemble.state[ns].label;
-
- while (tnow - tstart < Max_Secs_used - supercycle_time) { // space for one more supercycle
-
- if (rank == 0)
- // Split up thread list into chunks, one per processor
- Prepare_Parallel_Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, defaultScanStatename, nr_processors);
-
- // Barrier synchronization, to make sure other processes wait for process of rank 0
- // to have finished splitting up the thr file into pieces before starting:
- MPI_Barrier (MPI::COMM_WORLD);
-
- // then everybody gets going on their own chunk !
- Scan_LiebLin (whichDSF, ensemble.state[ns], ensemble.state[ns].label, iKmin, iKmax, supercycle_time, 1.0e+6, refine, rank, nr_processors);
-
- // Another barrier synchronization
- MPI_Barrier (MPI::COMM_WORLD);
-
- // Now that everybody is done, digest data into unique files
-
- if (rank == 0)
- Wrapup_Parallel_Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, defaultScanStatename, nr_processors);
-
- // Another barrier synchronization
- MPI_Barrier (MPI::COMM_WORLD);
-
- tnow = MPI::Wtime();
-
- } // while (tnow - tstart...
-
- } // for ns
-
-
- MPI_Barrier (MPI::COMM_WORLD);
-
-
- // Final wrapup of the data
- if (rank == 0) {
-
- // Evaluate the f-sumrule
- stringstream FSR_stringstream; string FSR_string;
- Data_File_Name (FSR_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
- FSR_stringstream << "_ns_" << ensemble.nstates << ".fsr";
- FSR_string = FSR_stringstream.str(); const char* FSR_Cstr = FSR_string.c_str();
-
- DP Chem_Pot = 0.0;
-
- Evaluate_F_Sumrule (whichDSF, c_int, L, N, kBT, ensemble.nstates, Chem_Pot, iKmin, iKmax, FSR_Cstr);
- }
-
- MPI_Barrier (MPI::COMM_WORLD);
-
- } // correct nr of arguments
-
- MPI::Finalize();
-
- return(0);
- }
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