From 305335c2f745e6f24ef216c0f9354f7d8372a187 Mon Sep 17 00:00:00 2001
From: Marcin Kirsz <mkirsz@ed.ac.uk>
Date: Tue, 8 Oct 2024 17:00:54 +0100
Subject: [PATCH] remove init method
---
trainer.h | 164 +++++++++++++++++++++++++++---------------------------
1 file changed, 81 insertions(+), 83 deletions(-)
diff --git a/trainer.h b/trainer.h
index d8c4f29..950aa80 100644
--- a/trainer.h
+++ b/trainer.h
@@ -113,93 +113,91 @@ class MPI_Trainer: public Trainer {
Trainer(c),
rank(rank),
ncpu(ncpu)
- {}
- void init() {
-
- if (rank==0) {
- int nstruct_tot = StructureDB::count(config).first;
- int natoms_tot = StructureDB::count(config).second;
- PHI_cols = fb->get_phi_cols(config);
- PHI_rows = DesignMatrixBase::phi_rows_num(config, nstruct_tot, natoms_tot);
- }
- MPI_Bcast(&PHI_rows, 1, MPI_INT, 0, MPI_COMM_WORLD);
- MPI_Bcast(&PHI_cols, 1, MPI_INT, 0, MPI_COMM_WORLD);
-
- // Initialize BLACS
- // We create two contexts.
- // context1 is used for the computation of phi matrices
- // context2 is used for distribution of local phi to "block cyclic phi"
- blacs_pinfo_(&b_rank, &ncpu) ; // BLACS rank and world size
-
- rnb1 = ceil(PHI_rows/ncpu);
- rnb2 = config.get<int>("MBLOCK"); // Row block size
- cnb1 = PHI_cols;
- cnb2 = config.get<int>("NBLOCK"); // Column block size
-
- b_ncols1 = 1; // b_ncols2 = 2;
- b_nrows1 = ncpu; // b_nrows2 = ncpu/b_ncols2;
-
- // make as sqaure grid as possible
- int sr = sqrt(ncpu);
- if (sr*sr==ncpu) {
- b_nrows2 = sr;
- b_ncols2 = sr;
- }
- else {
- // loop over all possible divisors
- int before, /*sqrt(ncpu),*/ after;
- for (int i = 1; i <= ncpu; ++i){
- if (ncpu % i == 0) {
- if (i>sqrt(ncpu)) {
- after=i;
- break;
- }
- before=i;
+ {
+ if (rank==0) {
+ int nstruct_tot = StructureDB::count(config).first;
+ int natoms_tot = StructureDB::count(config).second;
+ PHI_cols = fb->get_phi_cols(config);
+ PHI_rows = DesignMatrixBase::phi_rows_num(config, nstruct_tot, natoms_tot);
+ }
+ MPI_Bcast(&PHI_rows, 1, MPI_INT, 0, MPI_COMM_WORLD);
+ MPI_Bcast(&PHI_cols, 1, MPI_INT, 0, MPI_COMM_WORLD);
+
+ // Initialize BLACS
+ // We create two contexts.
+ // context1 is used for the computation of phi matrices
+ // context2 is used for distribution of local phi to "block cyclic phi"
+ blacs_pinfo_(&b_rank, &ncpu) ; // BLACS rank and world size
+
+ rnb1 = ceil(PHI_rows/ncpu);
+ rnb2 = config.get<int>("MBLOCK"); // Row block size
+ cnb1 = PHI_cols;
+ cnb2 = config.get<int>("NBLOCK"); // Column block size
+
+ b_ncols1 = 1; // b_ncols2 = 2;
+ b_nrows1 = ncpu; // b_nrows2 = ncpu/b_ncols2;
+
+ // make as sqaure grid as possible
+ int sr = sqrt(ncpu);
+ if (sr*sr==ncpu) {
+ b_nrows2 = sr;
+ b_ncols2 = sr;
+ }
+ else {
+ // loop over all possible divisors
+ int before, /*sqrt(ncpu),*/ after;
+ for (int i = 1; i <= ncpu; ++i){
+ if (ncpu % i == 0) {
+ if (i>sqrt(ncpu)) {
+ after=i;
+ break;
}
+ before=i;
}
- b_nrows2 = after;
- b_ncols2 = before;
}
-
- assert(b_nrows2 * b_ncols2 == ncpu);
- assert(b_nrows1 * b_ncols1 == ncpu);
-
-
- // Create first context
- blacs_get_(&izero,&izero, &context1 ); // -> Create context1
- blacs_gridinit_(&context1, &layout, &b_nrows1, &b_ncols1 ); // context1 -> Initialize the grid
- blacs_gridinfo_(&context1, &b_nrows1, &b_ncols1, &b_row1, &b_col1 );
-
- // Create second context
- blacs_get_(&izero,&izero, &context2 ); // -> Create context2
- blacs_gridinit_(&context2, &layout, &b_nrows2, &b_ncols2 ); // context2 -> Initialize the grid
- blacs_gridinfo_(&context2, &b_nrows2, &b_ncols2, &b_row2, &b_col2 );
-
- // Compute the size of the local phi matrices
- phi_rows1 = numroc_( &PHI_rows, &rnb1, &b_row1, &izero, &b_nrows1 );
- phi_cols1 = numroc_( &PHI_cols, &cnb1, &b_col1, &izero, &b_ncols1 );
- phi_rows2 = numroc_( &PHI_rows, &rnb2, &b_row2, &izero, &b_nrows2 );
- phi_cols2 = numroc_( &PHI_cols, &cnb2, &b_col2, &izero, &b_ncols2 );
-
- // Define MPI datatype to send rows from the PHI matrix with column-major order
- // used only in context1
- MPI_Type_vector( phi_cols1, 1, phi_rows1, MPI_DOUBLE, &rowvec);
- MPI_Type_commit(&rowvec);
- MPI_Type_create_resized(rowvec, 0, sizeof(double), &rowvecs);
- MPI_Type_commit(&rowvecs);
-
- // COUNTERS
- rows_available=phi_rows1; // number of available rows in the local phi array
-
- // once we know the size of local phi, we can allocate memory to it
- // including host as well. The host will collect excees computations from
- // workers.
- //DesignMatrix<DM_Function_Base&> dm(*fb, config);
- dm.Phi.resize(phi_rows1,phi_cols1);
- //int lda1 = phi_rows1 > phi_cols1 ? phi_rows1 : phi_cols1;
- dm.T.resize(phi_rows1);
- dm.Tlabels.resize(phi_rows1);
+ b_nrows2 = after;
+ b_ncols2 = before;
}
+
+ assert(b_nrows2 * b_ncols2 == ncpu);
+ assert(b_nrows1 * b_ncols1 == ncpu);
+
+
+ // Create first context
+ blacs_get_(&izero,&izero, &context1 ); // -> Create context1
+ blacs_gridinit_(&context1, &layout, &b_nrows1, &b_ncols1 ); // context1 -> Initialize the grid
+ blacs_gridinfo_(&context1, &b_nrows1, &b_ncols1, &b_row1, &b_col1 );
+
+ // Create second context
+ blacs_get_(&izero,&izero, &context2 ); // -> Create context2
+ blacs_gridinit_(&context2, &layout, &b_nrows2, &b_ncols2 ); // context2 -> Initialize the grid
+ blacs_gridinfo_(&context2, &b_nrows2, &b_ncols2, &b_row2, &b_col2 );
+
+ // Compute the size of the local phi matrices
+ phi_rows1 = numroc_( &PHI_rows, &rnb1, &b_row1, &izero, &b_nrows1 );
+ phi_cols1 = numroc_( &PHI_cols, &cnb1, &b_col1, &izero, &b_ncols1 );
+ phi_rows2 = numroc_( &PHI_rows, &rnb2, &b_row2, &izero, &b_nrows2 );
+ phi_cols2 = numroc_( &PHI_cols, &cnb2, &b_col2, &izero, &b_ncols2 );
+
+ // Define MPI datatype to send rows from the PHI matrix with column-major order
+ // used only in context1
+ MPI_Type_vector( phi_cols1, 1, phi_rows1, MPI_DOUBLE, &rowvec);
+ MPI_Type_commit(&rowvec);
+ MPI_Type_create_resized(rowvec, 0, sizeof(double), &rowvecs);
+ MPI_Type_commit(&rowvecs);
+
+ // COUNTERS
+ rows_available=phi_rows1; // number of available rows in the local phi array
+
+ // once we know the size of local phi, we can allocate memory to it
+ // including host as well. The host will collect excees computations from
+ // workers.
+ //DesignMatrix<DM_Function_Base&> dm(*fb, config);
+ dm.Phi.resize(phi_rows1,phi_cols1);
+ //int lda1 = phi_rows1 > phi_cols1 ? phi_rows1 : phi_cols1;
+ dm.T.resize(phi_rows1);
+ dm.Tlabels.resize(phi_rows1);
+ }
void probe() {
MPI_Probe(MPI_ANY_SOURCE, MPI_ANY_TAG, MPI_COMM_WORLD, &status);
worker = status.MPI_SOURCE;
--
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