reduce.cc

大型并行量子化学软件；支持密度泛函（DFT）。可以进行各种量子化学计算。支持CHARMM并行计算。非常具有应用价值。

//
// reduce.cc
//
// Copyright (C) 1996 Limit Point Systems, Inc.
//
// Author: Curtis Janssen <[e-mail]>
// Maintainer: LPS
//
// This file is part of the SC Toolkit.
//
// The SC Toolkit is free software; you can redistribute it and/or modify
// it under the terms of the GNU Library General Public License as published by
// the Free Software Foundation; either version 2, or (at your option)
// any later version.
//
// The SC Toolkit 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 Library General Public License for more details.
//
// You should have received a copy of the GNU Library General Public License
// along with the SC Toolkit; see the file COPYING.LIB.  If not, write to
// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
//
// The U.S. Government is granted a limited license as per AL 91-7.
//

#ifdef HAVE_CONFIG_H
#include <scconfig.h>
#endif
#include <util/group/message.h>

using namespace sc;

/////////////////////////////////////////////////////////////////////////
// instantiate templates

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
template class GrpReduce<double>;
template class GrpReduce<unsigned int>;
template class GrpReduce<int>;
template class GrpReduce<long>;
template class GrpReduce<float>;
template class GrpReduce<short>;
template class GrpReduce<char>;
template class GrpReduce<unsigned char>;
template class GrpReduce<signed char>;

template class GrpFunctionReduce<double>;
template class GrpFunctionReduce<unsigned int>;
template class GrpFunctionReduce<int>;
template class GrpFunctionReduce<long>;
template class GrpFunctionReduce<float>;
template class GrpFunctionReduce<short>;
template class GrpFunctionReduce<char>;
template class GrpFunctionReduce<unsigned char>;
template class GrpFunctionReduce<signed char>;

template class GrpMinReduce<double>;
template class GrpMinReduce<unsigned int>;
template class GrpMinReduce<int>;
template class GrpMinReduce<long>;
template class GrpMinReduce<float>;
template class GrpMinReduce<short>;
template class GrpMinReduce<char>;
template class GrpMinReduce<unsigned char>;
template class GrpMinReduce<signed char>;

template class GrpMaxReduce<double>;
template class GrpMaxReduce<unsigned int>;
template class GrpMaxReduce<int>;
template class GrpMaxReduce<long>;
template class GrpMaxReduce<float>;
template class GrpMaxReduce<short>;
template class GrpMaxReduce<char>;
template class GrpMaxReduce<unsigned char>;
template class GrpMaxReduce<signed char>;

template class GrpSumReduce<double>;
template class GrpSumReduce<unsigned int>;
template class GrpSumReduce<int>;
template class GrpSumReduce<long>;
template class GrpSumReduce<float>;
template class GrpSumReduce<short>;
template class GrpSumReduce<char>;
template class GrpSumReduce<unsigned char>;
template class GrpSumReduce<signed char>;

template class GrpProductReduce<double>;
template class GrpProductReduce<unsigned int>;
template class GrpProductReduce<int>;
template class GrpProductReduce<long>;
template class GrpProductReduce<float>;
template class GrpProductReduce<short>;
template class GrpProductReduce<char>;
template class GrpProductReduce<unsigned char>;
template class GrpProductReduce<signed char>;

template class GrpArithmeticOrReduce<unsigned int>;
template class GrpArithmeticOrReduce<int>;
template class GrpArithmeticOrReduce<long>;
template class GrpArithmeticOrReduce<short>;
template class GrpArithmeticOrReduce<char>;
template class GrpArithmeticOrReduce<unsigned char>;
template class GrpArithmeticOrReduce<signed char>;

template class GrpArithmeticAndReduce<unsigned int>;
template class GrpArithmeticAndReduce<int>;
template class GrpArithmeticAndReduce<long>;
template class GrpArithmeticAndReduce<short>;
template class GrpArithmeticAndReduce<char>;
template class GrpArithmeticAndReduce<unsigned char>;
template class GrpArithmeticAndReduce<signed char>;

template class GrpArithmeticXOrReduce<unsigned int>;
template class GrpArithmeticXOrReduce<int>;
template class GrpArithmeticXOrReduce<long>;
template class GrpArithmeticXOrReduce<short>;
template class GrpArithmeticXOrReduce<char>;
template class GrpArithmeticXOrReduce<unsigned char>;
template class GrpArithmeticXOrReduce<signed char>;
#endif

/////////////////////////////////////////////////////////////////////////
// sum reduction members

template <class T>
void
do_sum(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpSumReduce<T> gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::sum(double* data, int n, double* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(int* data, int n, int* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(char* data, int n, char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

void
MessageGrp::sum(signed char* data, int n, signed char* tmp, int target)
{
  do_sum(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// min reduction members

template <class T>
void
do_max(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpMaxReduce<T> gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::max(double* data, int n, double* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(int* data, int n, int* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(char* data, int n, char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

void
MessageGrp::max(signed char* data, int n, signed char* tmp, int target)
{
  do_max(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// max reduction members

template <class T>
void
do_min(MessageGrp* grp, T* data, int n, T* tmp, int target)
{
  GrpMinReduce<T> gred;
  grp->reduce(data, n, gred, tmp, target);
}

void
MessageGrp::min(double* data, int n, double* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(unsigned int* data, int n, unsigned int* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(int* data, int n, int* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(char* data, int n, char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(unsigned char* data, int n, unsigned char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

void
MessageGrp::min(signed char* data, int n, signed char* tmp, int target)
{
  do_min(this, data, n, tmp, target);
}

/////////////////////////////////////////////////////////////////////////
// generic reduction

void
MessageGrp::reduce(double* data, int n, GrpReduce<double>& red,
                   double* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(double);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new double[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;

  Ref<GlobalMsgIter> i(topology_->global_msg_iter(this,
                                                    (target== -1?0:target)));
  for (i->backwards(); !i->done(); i->next()) {
      for (int idat=0; idat<n; idat+=tgop_max) {
          int ndat = (idat+tgop_max>n)?(n-idat):tgop_max;
          if (i->send()) {
              send(i->sendto(), &data[idat], ndat);
            }
          if (i->recv()) {
              recv(i->recvfrom(), scratch, ndat);
              red.reduce(&data[idat], scratch, ndat);
            }
        }
      if (n > tgop_max) sync();
    }

  if (target == -1) {
      bcast(data, n, 0);
    }

  if (!passed_scratch) delete[] scratch;
}

void
MessageGrp::reduce(unsigned int* data, int n, GrpReduce<unsigned int>& red,
                   unsigned int* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(unsigned int);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new unsigned int[n>tgop_max?tgop_max:n];
      passed_scratch = 0;
    }
  else passed_scratch = 1;