linear_solvers.c

/*----------------------------------------------------------------------
  PuReMD - Purdue ReaxFF Molecular Dynamics Program

  Copyright (2010) Purdue University
  Hasan Metin Aktulga, haktulga@cs.purdue.edu
  Joseph Fogarty, jcfogart@mail.usf.edu
  Sagar Pandit, pandit@usf.edu
  Ananth Y Grama, ayg@cs.purdue.edu

  This program is free software; you can redistribute it and/or
  modify it under the terms of the GNU General Public License as
  published by the Free Software Foundation; either version 2 of
  the License, or (at your option) any later version.

  This program is distributed in the hope that it will be useful,
  but WITHOUT ANY WARRANTY; without even the implied warranty of
  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
  See the GNU General Public License for more details:
  <http://www.gnu.org/licenses/>.
  ----------------------------------------------------------------------*/

#include "linear_solvers.h"
#include "basic_comm.h"
#include "io_tools.h"
#include "tool_box.h"
#include "vector.h"

#ifdef HAVE_CUDA
#include "validation.h"
#endif

#if defined(CG_PERFORMANCE)
real t_start, t_elapsed, matvec_time, dot_time;
#endif


void dual_Sparse_MatVec( sparse_matrix *A, rvec2 *x, rvec2 *b, int N )
{
    int  i, j, k, si;
    real H;

    for ( i = 0; i < N; ++i )
    {
        b[i][0] = b[i][1] = 0;
    }

    /* perform multiplication */
    for ( i = 0; i < A->n; ++i )
    {
        si = A->start[i];
        b[i][0] += A->entries[si].val * x[i][0];
        b[i][1] += A->entries[si].val * x[i][1];

        for ( k = si + 1; k < A->end[i]; ++k )
        {
            j = A->entries[k].j;
            H = A->entries[k].val;

            b[i][0] += H * x[j][0];
            b[i][1] += H * x[j][1];

            // comment out for tryQEq
            //if( j < A->n ) {
            b[j][0] += H * x[i][0];
            b[j][1] += H * x[i][1];
            //}
        }
    }
}


int dual_CG( reax_system *system, storage *workspace, sparse_matrix *H, rvec2
        *b, real tol, rvec2 *x, mpi_datatypes* mpi_data, FILE *fout,
        simulation_data *data )
{
    int  i, j, n, N, matvecs, scale;
    rvec2 tmp, alpha, beta;
    rvec2 my_sum, norm_sqr, b_norm, my_dot;
    rvec2 sig_old, sig_new;
    MPI_Comm comm;

    int a;

    n = system->n;
    N = system->N;
    comm = mpi_data->world;
    matvecs = 0;
    scale = sizeof(rvec2) / sizeof(void);

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        matvecs = 0;
        t_start = matvec_time = dot_time = 0;
        t_start = Get_Time( );
    }
#endif

#ifdef HAVE_CUDA
    check_zeros_host (x, system->N, "x");
#endif

    Dist( system, mpi_data, x, mpi_data->mpi_rvec2, scale, rvec2_packer );

#ifdef HAVE_CUDA
    check_zeros_host (x, system->N, "x");
#endif

    dual_Sparse_MatVec( H, x, workspace->q2, N );

//  if (data->step > 0) return;

    // tryQEq
    Coll(system, mpi_data, workspace->q2, mpi_data->mpi_rvec2, scale, rvec2_unpacker);

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
        Update_Timing_Info( &t_start, &matvec_time );
#endif

    for ( j = 0; j < system->n; ++j )
    {
        /* residual */
        workspace->r2[j][0] = b[j][0] - workspace->q2[j][0];
        workspace->r2[j][1] = b[j][1] - workspace->q2[j][1];

        /* apply diagonal pre-conditioner */
        workspace->d2[j][0] = workspace->r2[j][0] * workspace->Hdia_inv[j];
        workspace->d2[j][1] = workspace->r2[j][1] * workspace->Hdia_inv[j];
    }

    //print_host_rvec2 (workspace->r2, n);

    /* norm of b */
    my_sum[0] = my_sum[1] = 0;
    for ( j = 0; j < n; ++j )
    {
        my_sum[0] += SQR( b[j][0] );
        my_sum[1] += SQR( b[j][1] );
    }
    //fprintf (stderr, "cg: my_sum[ %f, %f] \n", my_sum[0], my_sum[1]);
    MPI_Allreduce( &my_sum, &norm_sqr, 2, MPI_DOUBLE, MPI_SUM, comm );
    b_norm[0] = SQRT( norm_sqr[0] );
    b_norm[1] = SQRT( norm_sqr[1] );
    //fprintf( stderr, "bnorm = %f %f\n", b_norm[0], b_norm[1] );

    /* dot product: r.d */
    my_dot[0] = my_dot[1] = 0;
    for ( j = 0; j < n; ++j )
    {
        my_dot[0] += workspace->r2[j][0] * workspace->d2[j][0];
        my_dot[1] += workspace->r2[j][1] * workspace->d2[j][1];
    }
    //fprintf( stderr, "my_dot: %f %f\n", my_dot[0], my_dot[1] );
    MPI_Allreduce( &my_dot, &sig_new, 2, MPI_DOUBLE, MPI_SUM, comm );
    //fprintf( stderr, "HOST:sig_new: %f %f\n", sig_new[0], sig_new[1] );

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &dot_time );
    }
#endif

    for ( i = 1; i < 300; ++i )
    {
        Dist(system, mpi_data, workspace->d2, mpi_data->mpi_rvec2, scale, rvec2_packer);
        //print_host_rvec2 (workspace->d2, N);

        dual_Sparse_MatVec( H, workspace->d2, workspace->q2, N );

        // tryQEq
        Coll(system, mpi_data, workspace->q2, mpi_data->mpi_rvec2, scale, rvec2_unpacker);

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
            Update_Timing_Info( &t_start, &matvec_time );
#endif

        /* dot product: d.q */
        my_dot[0] = my_dot[1] = 0;
        for ( j = 0; j < n; ++j )
        {
            my_dot[0] += workspace->d2[j][0] * workspace->q2[j][0];
            my_dot[1] += workspace->d2[j][1] * workspace->q2[j][1];
        }
        MPI_Allreduce( &my_dot, &tmp, 2, MPI_DOUBLE, MPI_SUM, comm );
        //fprintf( stderr, "tmp: %f %f\n", tmp[0], tmp[1] );

        alpha[0] = sig_new[0] / tmp[0];
        alpha[1] = sig_new[1] / tmp[1];
        my_dot[0] = my_dot[1] = 0;
        for ( j = 0; j < system->n; ++j )
        {
            /* update x */
            x[j][0] += alpha[0] * workspace->d2[j][0];
            x[j][1] += alpha[1] * workspace->d2[j][1];
            /* update residual */
            workspace->r2[j][0] -= alpha[0] * workspace->q2[j][0];
            workspace->r2[j][1] -= alpha[1] * workspace->q2[j][1];
            /* apply diagonal pre-conditioner */
            workspace->p2[j][0] = workspace->r2[j][0] * workspace->Hdia_inv[j];
            workspace->p2[j][1] = workspace->r2[j][1] * workspace->Hdia_inv[j];
            /* dot product: r.p */
            my_dot[0] += workspace->r2[j][0] * workspace->p2[j][0];
            my_dot[1] += workspace->r2[j][1] * workspace->p2[j][1];
        }
        sig_old[0] = sig_new[0];
        sig_old[1] = sig_new[1];
        MPI_Allreduce( &my_dot, &sig_new, 2, MPI_DOUBLE, MPI_SUM, comm );
        //fprintf( stderr, "HOST:sig_new: %f %f\n", sig_new[0], sig_new[1] );

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
            Update_Timing_Info( &t_start, &dot_time );
#endif

        if ( SQRT(sig_new[0]) / b_norm[0] <= tol || SQRT(sig_new[1]) / b_norm[1] <= tol )
        {
            break;
        }

        beta[0] = sig_new[0] / sig_old[0];
        beta[1] = sig_new[1] / sig_old[1];
        for ( j = 0; j < system->n; ++j )
        {
            /* d = p + beta * d */
            workspace->d2[j][0] = workspace->p2[j][0] + beta[0] * workspace->d2[j][0];
            workspace->d2[j][1] = workspace->p2[j][1] + beta[1] * workspace->d2[j][1];
        }
    }

    if ( SQRT(sig_new[0]) / b_norm[0] <= tol )
    {
        for ( j = 0; j < n; ++j )
        {
            workspace->t[j] = workspace->x[j][1];
        }
        matvecs = CG( system, workspace, H, workspace->b_t, tol, workspace->t,
                      mpi_data, fout );

#if defined(DEBUG)
        fprintf (stderr, " CG1: iterations --> %d \n", matvecs );
#endif

        for ( j = 0; j < n; ++j )
        {
            workspace->x[j][1] = workspace->t[j];
        }
    }
    else if ( SQRT(sig_new[1]) / b_norm[1] <= tol )
    {
        for ( j = 0; j < n; ++j )
        {
            workspace->s[j] = workspace->x[j][0];
        }
        matvecs = CG( system, workspace, H, workspace->b_s, tol, workspace->s,
                      mpi_data, fout );

#if defined(DEBUG)
        fprintf (stderr, " CG2: iterations --> %d \n", matvecs );
#endif

        for ( j = 0; j < system->n; ++j )
        {
            workspace->x[j][0] = workspace->s[j];
        }
    }

    if ( i >= 300 )
    {
        fprintf( stderr, "CG convergence failed!\n" );
    }

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
        fprintf( fout, "QEq %d + %d iters. matvecs: %f  dot: %f\n",
                 i + 1, matvecs, matvec_time, dot_time );
#endif

    return (i + 1) + matvecs;
}


#ifdef HAVE_CUDA
int Cuda_dual_CG( reax_system *system, storage *workspace, sparse_matrix *H,
        rvec2 *b, real tol, rvec2 *x, mpi_datatypes* mpi_data, FILE *fout,
        simulation_data *data )
{
    int  i, j, n, N, matvecs, scale;
    rvec2 tmp, alpha, beta;
    rvec2 my_sum, norm_sqr, b_norm, my_dot;
    rvec2 sig_old, sig_new;
    MPI_Comm comm;
    rvec2 *spad = (rvec2 *) host_scratch;
    int a;

    n = system->n;
    N = system->N;
    comm = mpi_data->world;
    matvecs = 0;
    scale = sizeof(rvec2) / sizeof(void);

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        matvecs = 0;
        t_start = matvec_time = dot_time = 0;
        t_start = Get_Time( );
    }
#endif

    //MVAPICH2
//#ifdef __CUDA_DEBUG__
//  Dist( system, mpi_data, workspace->x, mpi_data->mpi_rvec2, scale, rvec2_packer );
//#endif

//  check_zeros_device( x, system->N, "x" );

    get_from_device( spad, x, sizeof (rvec2) * system->total_cap, "CG:x:get" );
    Dist( system, mpi_data, spad, mpi_data->mpi_rvec2, scale, rvec2_packer );
    put_on_device( spad, x, sizeof (rvec2) * system->total_cap, "CG:x:put" );

//  check_zeros_device( x, system->N, "x" );

//  compare_rvec2 (workspace->x, x, N, "x");
//  if (data->step > 0) {
//      compare_rvec2 (workspace->b, dev_workspace->b, system->N, "b");
//      compare_rvec2 (workspace->x, dev_workspace->x, system->N, "x");
//
//      exit (0);
//  }


//#ifdef __CUDA_DEBUG__
//  dual_Sparse_MatVec( &workspace->H, workspace->x, workspace->q2, N );
//#endif
    //originally we were using only H->n which was system->n (init_md.c)
    //Cuda_Dual_Matvec ( H, x, dev_workspace->q2, H->n, system->total_cap);
    
    Cuda_Dual_Matvec ( H, x, dev_workspace->q2, system->N, system->total_cap);

//  compare_rvec2 (workspace->q2, dev_workspace->q2, N, "q2");

//  if (data->step > 0) exit (0);

    // tryQEq
    //MVAPICH2
//#ifdef __CUDA_DEBUG__
//  Coll(system,mpi_data,workspace->q2,mpi_data->mpi_rvec2,scale,rvec2_unpacker);
//#endif
    
    get_from_device (spad, dev_workspace->q2, sizeof (rvec2) *
            system->total_cap, "CG:q2:get" );
    Coll(system, mpi_data, spad, mpi_data->mpi_rvec2, scale, rvec2_unpacker);
    put_on_device (spad, dev_workspace->q2, sizeof (rvec2) * system->total_cap,
            "CG:q2:put" );

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &matvec_time );
    }
#endif

//#ifdef __CUDA_DEBUG__
//  for( j = 0; j < system->n; ++j ) {
//    // residual
//    workspace->r2[j][0] = workspace->b[j][0] - workspace->q2[j][0];
//    workspace->r2[j][1] = workspace->b[j][1] - workspace->q2[j][1];
//    // apply diagonal pre-conditioner
//    workspace->d2[j][0] = workspace->r2[j][0] * workspace->Hdia_inv[j];
//    workspace->d2[j][1] = workspace->r2[j][1] * workspace->Hdia_inv[j];
//  }
//#endif
    
    Cuda_CG_Diagonal_Preconditioner( dev_workspace, b, system->n );

//  compare_rvec2 (workspace->r2, dev_workspace->r2, n, "r2");
//  compare_rvec2 (workspace->d2, dev_workspace->d2, n, "d2");

    /* norm of b */
//#ifdef __CUDA_DEBUG__
//  my_sum[0] = my_sum[1] = 0;
//  for( j = 0; j < n; ++j ) {
//    my_sum[0] += SQR( workspace->b[j][0] );
//    my_sum[1] += SQR( workspace->b[j][1] );
//  }
//  fprintf (stderr, "cg: my_sum[ %f, %f] \n", my_sum[0], my_sum[1]);
//#endif

    my_sum[0] = my_sum[1] = 0;
    Cuda_Norm (b, n, my_sum);

//  fprintf (stderr, "cg: my_sum[ %f, %f] \n", my_sum[0], my_sum[1]);

    MPI_Allreduce( &my_sum, &norm_sqr, 2, MPI_DOUBLE, MPI_SUM, comm );
    b_norm[0] = SQRT( norm_sqr[0] );
    b_norm[1] = SQRT( norm_sqr[1] );
    //fprintf( stderr, "bnorm = %f %f\n", b_norm[0], b_norm[1] );

    /* dot product: r.d */
//#ifdef __CUDA_DEBUG__
//  my_dot[0] = my_dot[1] = 0;
//  for( j = 0; j < n; ++j ) {
//    my_dot[0] += workspace->r2[j][0] * workspace->d2[j][0];
//    my_dot[1] += workspace->r2[j][1] * workspace->d2[j][1];
//  }
//  fprintf( stderr, "my_dot: %f %f\n", my_dot[0], my_dot[1] );
//#endif

    my_dot[0] = my_dot[1] = 0;
    Cuda_Dot (dev_workspace->r2, dev_workspace->d2, my_dot, n);

// fprintf( stderr, "my_dot: %f %f\n", my_dot[0], my_dot[1] );
    
    MPI_Allreduce( &my_dot, &sig_new, 2, MPI_DOUBLE, MPI_SUM, comm );

    //fprintf( stderr, "DEVICE:sig_new: %f %f\n", sig_new[0], sig_new[1] );

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &dot_time );
    }
#endif

    for ( i = 1; i < 300; ++i )
    {
        //MVAPICH2
//#ifdef __CUDA_DEBUG__
//    Dist(system,mpi_data,workspace->d2,mpi_data->mpi_rvec2,scale,rvec2_packer);
//#endif
        
        get_from_device( spad, dev_workspace->d2, sizeof (rvec2) *
                system->total_cap, "cg:d2:get" );
        Dist( system, mpi_data, spad, mpi_data->mpi_rvec2, scale, rvec2_packer );
        put_on_device( spad, dev_workspace->d2, sizeof (rvec2) *
                system->total_cap, "cg:d2:put" );

        //print_device_rvec2 (dev_workspace->d2, N);

//#ifdef __CUDA_DEBUG__
//    dual_Sparse_MatVec( &workspace->H, workspace->d2, workspace->q2, N );
//#endif
        
        Cuda_Dual_Matvec( H, dev_workspace->d2, dev_workspace->q2, system->N,
                system->total_cap );

        /*
        fprintf (stderr, "******************* Device sparse Matrix--------> %d \n", H->n );
        fprintf (stderr, " ******* HOST SPARSE MATRIX ******** \n");
        print_sparse_matrix_host (&workspace->H);
        fprintf (stderr, " ******* HOST Vector ***************\n");
        print_host_rvec2 (workspace->d2, system->N);
        fprintf (stderr, " ******* Device SPARSE MATRIX ******** \n");
        print_sparse_matrix (&dev_workspace->H);
        fprintf (stderr, " ******* Device Vector ***************\n");
        print_device_rvec2 (dev_workspace->d2, system->N);
        */
        //compare_rvec2 (workspace->q2, dev_workspace->q2, N, "q2");

        // tryQEq
        // MVAPICH2
//#ifdef __CUDA_DEBUG__
//    Coll(system,mpi_data,workspace->q2,mpi_data->mpi_rvec2,scale,rvec2_unpacker);
//#endif

        get_from_device( spad, dev_workspace->q2, sizeof (rvec2) *
                system->total_cap, "cg:q2:get" );
        Coll( system, mpi_data, spad, mpi_data->mpi_rvec2, scale,
                rvec2_unpacker );
        put_on_device( spad, dev_workspace->q2, sizeof (rvec2) *
                system->total_cap, "cg:q2:put" );

//       compare_rvec2 (workspace->q2, dev_workspace->q2, N, "q2");

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &matvec_time );
        }
#endif

        /* dot product: d.q */
//#ifdef __CUDA_DEBUG__
//    my_dot[0] = my_dot[1] = 0;
//    for( j = 0; j < n; ++j ) {
//      my_dot[0] += workspace->d2[j][0] * workspace->q2[j][0];
//      my_dot[1] += workspace->d2[j][1] * workspace->q2[j][1];
//    }
//       fprintf( stderr, "H:my_dot: %f %f\n", my_dot[0], my_dot[1] );
//#endif

        my_dot[0] = my_dot[1] = 0;
        Cuda_Dot (dev_workspace->d2, dev_workspace->q2, my_dot, n);
        //fprintf( stderr, "D:my_dot: %f %f\n", my_dot[0], my_dot[1] );

        MPI_Allreduce( &my_dot, &tmp, 2, MPI_DOUBLE, MPI_SUM, comm );
        //fprintf( stderr, "tmp: %f %f\n", tmp[0], tmp[1] );

        alpha[0] = sig_new[0] / tmp[0];
        alpha[1] = sig_new[1] / tmp[1];
        my_dot[0] = my_dot[1] = 0;

//#ifdef __CUDA_DEBUG__
//    for( j = 0; j < system->n; ++j ) {
//      // update x
//      workspace->x[j][0] += alpha[0] * workspace->d2[j][0];
//      workspace->x[j][1] += alpha[1] * workspace->d2[j][1];
//      // update residual
//      workspace->r2[j][0] -= alpha[0] * workspace->q2[j][0];
//      workspace->r2[j][1] -= alpha[1] * workspace->q2[j][1];
//      // apply diagonal pre-conditioner
//      workspace->p2[j][0] = workspace->r2[j][0] * workspace->Hdia_inv[j];
//      workspace->p2[j][1] = workspace->r2[j][1] * workspace->Hdia_inv[j];
//      // dot product: r.p
//      my_dot[0] += workspace->r2[j][0] * workspace->p2[j][0];
//      my_dot[1] += workspace->r2[j][1] * workspace->p2[j][1];
//    }
//       fprintf( stderr, "H:my_dot: %f %f\n", my_dot[0], my_dot[1] );
//#endif

        my_dot[0] = my_dot[1] = 0;
        Cuda_DualCG_Preconditioner( dev_workspace, x, alpha, system->n, my_dot );

        //fprintf( stderr, "D:my_dot: %f %f\n", my_dot[0], my_dot[1] );

//   compare_rvec2 (workspace->x, dev_workspace->x, N, "x");
//   compare_rvec2 (workspace->r2, dev_workspace->r2, N, "r2");
//   compare_rvec2 (workspace->p2, dev_workspace->p2, N, "p2");

        sig_old[0] = sig_new[0];
        sig_old[1] = sig_new[1];
        MPI_Allreduce( &my_dot, &sig_new, 2, MPI_DOUBLE, MPI_SUM, comm );

        //fprintf( stderr, "DEVICE:sig_new: %f %f\n", sig_new[0], sig_new[1] );

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &dot_time );
        }
#endif

        if ( SQRT(sig_new[0]) / b_norm[0] <= tol || SQRT(sig_new[1]) / b_norm[1] <= tol )
        {
            break;
        }

        beta[0] = sig_new[0] / sig_old[0];
        beta[1] = sig_new[1] / sig_old[1];

//#ifdef __CUDA_DEBUG__
//    for( j = 0; j < system->n; ++j ) {
//      // d = p + beta * d
//      workspace->d2[j][0] = workspace->p2[j][0] + beta[0] * workspace->d2[j][0];
//      workspace->d2[j][1] = workspace->p2[j][1] + beta[1] * workspace->d2[j][1];
//    }
//#endif

        Cuda_Vector_Sum_Rvec2( dev_workspace->d2, dev_workspace->p2, beta,
                dev_workspace->d2, system->n );

//       compare_rvec2 (workspace->d2, dev_workspace->d2, N, "q2");
    }


    if ( SQRT(sig_new[0]) / b_norm[0] <= tol )
    {
        //for( j = 0; j < n; ++j )
        //  workspace->t[j] = workspace->x[j][1];
        //fprintf (stderr, "Getting started with Cuda_CG1 \n");

        Cuda_RvecCopy_From( dev_workspace->t, dev_workspace->x, 1, system->n );

        //compare_array (workspace->b_t, dev_workspace->b_t, system->n, "b_t");
        //compare_array (workspace->t, dev_workspace->t, system->n, "t");

        matvecs = Cuda_CG( system, workspace, H, dev_workspace->b_t, tol, dev_workspace->t,
                mpi_data, fout );

        //fprintf (stderr, " Cuda_CG1: iterations --> %d \n", matvecs );
        //for( j = 0; j < n; ++j )
        //  workspace->x[j][1] = workspace->t[j];

        Cuda_RvecCopy_To( dev_workspace->x, dev_workspace->t, 1, system->n );
    }
    else if ( SQRT(sig_new[1]) / b_norm[1] <= tol )
    {
        //for( j = 0; j < n; ++j )
        //  workspace->s[j] = workspace->x[j][0];

        Cuda_RvecCopy_From( dev_workspace->s, dev_workspace->x, 0, system->n );

        //compare_array (workspace->s, dev_workspace->s, system->n, "s");
        //compare_array (workspace->b_s, dev_workspace->b_s, system->n, "b_s");

        //fprintf (stderr, "Getting started with Cuda_CG2 \n");

        matvecs = Cuda_CG( system, workspace, H, dev_workspace->b_s, tol, dev_workspace->s,
                mpi_data, fout );

        //fprintf (stderr, " Cuda_CG2: iterations --> %d \n", matvecs );
        //for( j = 0; j < system->n; ++j )
        //  workspace->x[j][0] = workspace->s[j];

        Cuda_RvecCopy_To( dev_workspace->x, dev_workspace->s, 0, system->n );
    }

    if ( i >= 300 )
    {
        fprintf( stderr, "Dual CG convergence failed! -> %d\n", i );
    }

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        fprintf( fout, "QEq %d + %d iters. matvecs: %f  dot: %f\n",
                i + 1, matvecs, matvec_time, dot_time );
    }
#endif

    return (i + 1) + matvecs;
}
#endif


void Sparse_MatVec( sparse_matrix *A, real *x, real *b, int N )
{
    int  i, j, k, si;
    real H;

    for ( i = 0; i < N; ++i )
    {
        b[i] = 0;
    }

    /* perform multiplication */
    for ( i = 0; i < A->n; ++i )
    {
        si = A->start[i];
        b[i] += A->entries[si].val * x[i];
        for ( k = si + 1; k < A->end[i]; ++k )
        {
            j = A->entries[k].j;
            H = A->entries[k].val;
            b[i] += H * x[j];
            //if( j < A->n ) // comment out for tryQEq
            b[j] += H * x[i];
        }
    }
}


int CG( reax_system *system, storage *workspace, sparse_matrix *H, real *b,
        real tol, real *x, mpi_datatypes* mpi_data, FILE *fout)
{
    int  i, j, scale;
    real tmp, alpha, beta, b_norm;
    real sig_old, sig_new, sig0;

    scale = sizeof(real) / sizeof(void);
    Dist( system, mpi_data, x, MPI_DOUBLE, scale, real_packer );
    Sparse_MatVec( H, x, workspace->q, system->N );

    // tryQEq
    Coll( system, mpi_data, workspace->q, MPI_DOUBLE, scale, real_unpacker );

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &matvec_time );
    }
#endif

    Vector_Sum( workspace->r , 1.,  b, -1., workspace->q, system->n );
    for ( j = 0; j < system->n; ++j )
    {
        workspace->d[j] = workspace->r[j] * workspace->Hdia_inv[j]; //pre-condition
    }

    b_norm = Parallel_Norm( b, system->n, mpi_data->world );
    sig_new = Parallel_Dot(workspace->r, workspace->d, system->n, mpi_data->world);
    sig0 = sig_new;

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &dot_time );
    }
#endif

    for ( i = 1; i < 300 && SQRT(sig_new) / b_norm > tol; ++i )
    {
        Dist( system, mpi_data, workspace->d, MPI_DOUBLE, scale, real_packer );
        Sparse_MatVec( H, workspace->d, workspace->q, system->N );

        //tryQEq
        Coll(system, mpi_data, workspace->q, MPI_DOUBLE, scale, real_unpacker);

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &matvec_time );
        }
#endif

        tmp = Parallel_Dot(workspace->d, workspace->q, system->n, mpi_data->world);
        alpha = sig_new / tmp;
        Vector_Add( x, alpha, workspace->d, system->n );
        Vector_Add( workspace->r, -alpha, workspace->q, system->n );
        /* pre-conditioning */
        for ( j = 0; j < system->n; ++j )
        {
            workspace->p[j] = workspace->r[j] * workspace->Hdia_inv[j];
        }

        sig_old = sig_new;
        sig_new = Parallel_Dot(workspace->r, workspace->p, system->n, mpi_data->world);
        //fprintf (stderr, "Host : sig_new: %f \n", sig_new );
        beta = sig_new / sig_old;
        Vector_Sum( workspace->d, 1., workspace->p, beta, workspace->d, system->n );

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &dot_time );
        }
#endif
    }

    if ( i >= 300 )
    {
        fprintf( stderr, "CG convergence failed!\n" );
        return i;
    }

    return i;
}


#ifdef HAVE_CUDA
int Cuda_CG( reax_system *system, storage *workspace, sparse_matrix *H, real
        *b, real tol, real *x, mpi_datatypes* mpi_data, FILE *fout )
{
    int  i, j, scale;
    real tmp, alpha, beta, b_norm;
    real sig_old, sig_new, sig0;
    real *spad = (real *) host_scratch;

    scale = sizeof(real) / sizeof(void);

    /* x is on the device */
    //MVAPICH2
    memset( spad, 0, sizeof (real) * system->total_cap );
    get_from_device( spad, x, sizeof (real) * system->total_cap, "cuda_cg:x:get" );
    Dist( system, mpi_data, spad, MPI_DOUBLE, scale, real_packer );

    //MVAPICH2
    put_on_device( spad, x, sizeof (real) * system->total_cap , "cuda_cg:x:put" );
    Cuda_Matvec( H, x, dev_workspace->q, system->N, system->total_cap );

    // tryQEq
    // MVAPICH2
    get_from_device( spad, dev_workspace->q, sizeof (real) * system->total_cap,
            "cuda_cg:q:get" );
    Coll( system, mpi_data, spad, MPI_DOUBLE, scale, real_unpacker );

    //MVAPICH2
    put_on_device( spad, dev_workspace->q, sizeof (real) * system->total_cap,
            "cuda_cg:q:put" );

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &matvec_time );
    }
#endif

    Cuda_Vector_Sum( dev_workspace->r , 1.,  b, -1., dev_workspace->q,
            system->n );
    //for( j = 0; j < system->n; ++j )
    //  workspace->d[j] = workspace->r[j] * workspace->Hdia_inv[j]; //pre-condition
    Cuda_CG_Preconditioner( dev_workspace->d, dev_workspace->r,
            dev_workspace->Hdia_inv, system->n );

    //TODO do the parallel_norm on the device for the local sum
    get_from_device( spad, b, sizeof (real) * system->n, "cuda_cg:b:get" );
    b_norm = Parallel_Norm( spad, system->n, mpi_data->world );

    //TODO do the parallel dot on the device for the local sum
    get_from_device( spad, dev_workspace->r, sizeof (real) * system->total_cap,
            "cuda_cg:r:get" );
    get_from_device( spad + system->total_cap, dev_workspace->d, sizeof (real)
            * system->total_cap, "cuda_cg:d:get" );
    sig_new = Parallel_Dot( spad, spad + system->total_cap, system->n,
            mpi_data->world );

    sig0 = sig_new;

#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )
    {
        Update_Timing_Info( &t_start, &dot_time );
    }
#endif

    for ( i = 1; i < 300 && SQRT(sig_new) / b_norm > tol; ++i )
    {
        //MVAPICH2
        get_from_device( spad, dev_workspace->d, sizeof (real) *
                system->total_cap, "cuda_cg:d:get" );
        Dist( system, mpi_data, spad, MPI_DOUBLE, scale, real_packer );
        put_on_device( spad, dev_workspace->d, sizeof (real) *
                system->total_cap, "cuda_cg:d:put" );

        Cuda_Matvec( H, dev_workspace->d, dev_workspace->q, system->N, system->total_cap );

        //tryQEq
        get_from_device( spad, dev_workspace->q, sizeof (real) *
                system->total_cap, "cuda_cg:q:get" );
        Coll( system, mpi_data, spad, MPI_DOUBLE, scale, real_unpacker );
        put_on_device( spad, dev_workspace->q, sizeof (real) *
                system->total_cap , "cuda_cg:q:get" );

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &matvec_time );
        }
#endif

        //TODO do the parallel dot on the device for the local sum
        get_from_device( spad, dev_workspace->d, sizeof (real) * system->n,
                "cuda_cg:d:get" );
        get_from_device( spad + system->n, dev_workspace->q, sizeof (real) *
                system->n, "cuda_cg:q:get" );
        tmp = Parallel_Dot( spad, spad + system->n, system->n, mpi_data->world );

        alpha = sig_new / tmp;
        //Cuda_Vector_Add( x, alpha, dev_workspace->d, system->n );
        Cuda_Vector_Sum( x, alpha, dev_workspace->d, 1.0, x, system->n );

        //Cuda_Vector_Add( workspace->r, -alpha, workspace->q, system->n );
        Cuda_Vector_Sum( dev_workspace->r, -alpha, dev_workspace->q, 1.0,
                dev_workspace->r, system->n );
        /* pre-conditioning */
        //for( j = 0; j < system->n; ++j )
        //  workspace->p[j] = workspace->r[j] * workspace->Hdia_inv[j];
        Cuda_CG_Preconditioner( dev_workspace->p, dev_workspace->r,
                dev_workspace->Hdia_inv, system->n );

        sig_old = sig_new;

        //TODO do the parallel dot on the device for the local sum
        get_from_device( spad, dev_workspace->r, sizeof (real) * system->n,
                "cuda_cg:r:get" );
        get_from_device( spad + system->n, dev_workspace->p, sizeof (real) *
                system->n, "cuda_cg:p:get" );
        sig_new = Parallel_Dot( spad , spad + system->n, system->n, mpi_data->world );
        //fprintf (stderr, "Device: sig_new: %f \n", sig_new );

        beta = sig_new / sig_old;
        Cuda_Vector_Sum( dev_workspace->d, 1., dev_workspace->p, beta,
                dev_workspace->d, system->n );

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            Update_Timing_Info( &t_start, &dot_time );
        }
#endif
    }

    if ( i >= 300 )
    {
        fprintf( stderr, "CG convergence failed!\n" );
        return i;
    }

    return i;
}
#endif


int CG_test( reax_system *system, storage *workspace, sparse_matrix *H, real
        *b, real tol, real *x, mpi_datatypes* mpi_data, FILE *fout )
{
    int  i, j, scale;
    real tmp, alpha, beta, b_norm;
    real sig_old, sig_new, sig0;

    scale = sizeof(real) / sizeof(void);
    b_norm = Parallel_Norm( b, system->n, mpi_data->world );
#if defined(DEBUG)
    if ( system->my_rank == MASTER_NODE )
    {
        fprintf( stderr, "n=%d, N=%d\n", system->n, system->N );
        fprintf( stderr, "p%d CGinit: b_norm=%24.15e\n", system->my_rank, b_norm );
        //Vector_Print( stderr, "d", workspace->d, system->N );
        //Vector_Print( stderr, "q", workspace->q, system->N );
    }
    MPI_Barrier( mpi_data->world );
#endif

    Sparse_MatVec( H, x, workspace->q, system->N );
    //Coll( system, mpi_data, workspace->q, MPI_DOUBLE, real_unpacker );

    Vector_Sum( workspace->r , 1.,  b, -1., workspace->q, system->n );
    for ( j = 0; j < system->n; ++j )
        workspace->d[j] = workspace->r[j] * workspace->Hdia_inv[j]; //pre-condition

    sig_new = Parallel_Dot( workspace->r, workspace->d, system->n,
                            mpi_data->world );
    sig0 = sig_new;
#if defined(DEBUG)
    //if( system->my_rank == MASTER_NODE ) {
    fprintf( stderr, "p%d CG:sig_new=%24.15e,d_norm=%24.15e,q_norm=%24.15e\n",
             system->my_rank, sqrt(sig_new),
             Parallel_Norm(workspace->d, system->n, mpi_data->world),
             Parallel_Norm(workspace->q, system->n, mpi_data->world) );
    //Vector_Print( stderr, "d", workspace->d, system->N );
    //Vector_Print( stderr, "q", workspace->q, system->N );
    //}
    MPI_Barrier( mpi_data->world );
#endif

    for ( i = 1; i < 300 && SQRT(sig_new) / b_norm > tol; ++i )
    {
#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
            t_start = Get_Time( );
#endif
        Dist( system, mpi_data, workspace->d, MPI_DOUBLE, scale, real_packer );
        Sparse_MatVec( H, workspace->d, workspace->q, system->N );
        //tryQEq
        //Coll(system, mpi_data, workspace->q, MPI_DOUBLE, real_unpacker);
#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            t_elapsed = Get_Timing_Info( t_start );
            matvec_time += t_elapsed;
        }
#endif

#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
            t_start = Get_Time( );
#endif
        tmp = Parallel_Dot(workspace->d, workspace->q, system->n, mpi_data->world);
        alpha = sig_new / tmp;
#if defined(DEBUG)
        //if( system->my_rank == MASTER_NODE ){
        fprintf(stderr,
                "p%d CG iter%d:d_norm=%24.15e,q_norm=%24.15e,tmp = %24.15e\n",
                system->my_rank, i,
                //Parallel_Norm(workspace->d, system->n, mpi_data->world),
                //Parallel_Norm(workspace->q, system->n, mpi_data->world),
                Norm(workspace->d, system->n), Norm(workspace->q, system->n), tmp);
        //Vector_Print( stderr, "d", workspace->d, system->N );
        //for( j = 0; j < system->N; ++j )
        //  fprintf( stdout, "%d  %24.15e\n",
        //     system->my_atoms[j].orig_id, workspace->q[j] );
        //fprintf( stdout, "\n" );
        //}
        MPI_Barrier( mpi_data->world );
#endif

        Vector_Add( x, alpha, workspace->d, system->n );
        Vector_Add( workspace->r, -alpha, workspace->q, system->n );
        /* pre-conditioning */
        for ( j = 0; j < system->n; ++j )
            workspace->p[j] = workspace->r[j] * workspace->Hdia_inv[j];

        sig_old = sig_new;
        sig_new = Parallel_Dot(workspace->r, workspace->p, system->n, mpi_data->world);
        beta = sig_new / sig_old;
        Vector_Sum( workspace->d, 1., workspace->p, beta, workspace->d, system->n );
#if defined(DEBUG)
        if ( system->my_rank == MASTER_NODE )
            fprintf(stderr, "p%d CG iter%d: sig_new = %24.15e\n",
                    system->my_rank, i, sqrt(sig_new) );
        MPI_Barrier( mpi_data->world );
#endif
#if defined(CG_PERFORMANCE)
        if ( system->my_rank == MASTER_NODE )
        {
            t_elapsed = Get_Timing_Info( t_start );
            dot_time += t_elapsed;
        }
#endif
    }

#if defined(DEBUG)
    if ( system->my_rank == MASTER_NODE )
        fprintf( stderr, "CG took %d iterations\n", i );
#endif
#if defined(CG_PERFORMANCE)
    if ( system->my_rank == MASTER_NODE )