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。

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

  int passed_scratch;
  if (!scratch) {
      scratch = new int[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(char* data, int n, GrpReduce<char>& red,
                   char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new char[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 char* data, int n, GrpReduce<unsigned char>& red,
                   unsigned char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(unsigned char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new unsigned char[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(signed char* data, int n, GrpReduce<signed char>& red,
                   signed char* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(signed char);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new signed char[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(short* data, int n, GrpReduce<short>& red,
                   short* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(short);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new short[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(float* data, int n, GrpReduce<float>& red,
                   float* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(float);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new float[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(long* data, int n, GrpReduce<long>& red,
                   long* scratch, int target)
{
  int tgop_max = gop_max_/sizeof(long);
  if (tgop_max == 0) tgop_max = gop_max_?1:n;

  int passed_scratch;
  if (!scratch) {
      scratch = new long[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;
}

#ifdef EXPLICIT_TEMPLATE_INSTANTIATION
#define INSTANTIATE_DO_X(func,type) \
    template void func(MessageGrp*, type *, int, type *, int)

INSTANTIATE_DO_X(do_sum,unsigned int);
INSTANTIATE_DO_X(do_sum,int);
INSTANTIATE_DO_X(do_sum,double);
INSTANTIATE_DO_X(do_sum,char);
INSTANTIATE_DO_X(do_sum,unsigned char);
INSTANTIATE_DO_X(do_sum,signed char);

INSTANTIATE_DO_X(do_max,unsigned int);
INSTANTIATE_DO_X(do_max,int);
INSTANTIATE_DO_X(do_max,double);
INSTANTIATE_DO_X(do_max,char);
INSTANTIATE_DO_X(do_max,unsigned char);
INSTANTIATE_DO_X(do_max,signed char);

INSTANTIATE_DO_X(do_min,unsigned int);
INSTANTIATE_DO_X(do_min,int);
INSTANTIATE_DO_X(do_min,double);
INSTANTIATE_DO_X(do_min,char);
INSTANTIATE_DO_X(do_min,unsigned char);
INSTANTIATE_DO_X(do_min,signed char);

#endif

/////////////////////////////////////////////////////////////////////////////

// Local Variables:
// mode: c++
// c-file-style: "CLJ"
// End: