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