messimpl.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。

//
// messimpl.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.
//

#include <string.h>

#include <util/misc/formio.h>
#include <util/misc/exenv.h>

#include <util/group/message.h>

#include <util/group/topology.h>
#include <util/group/hcube.h>
#ifdef HAVE_NX
#  include <util/group/messpgon.h>
#endif
#ifdef HAVE_MPI
#  include <mpi.h>
#  include <util/group/messmpi.h>
#endif

using namespace std;
using namespace sc;

static ClassDesc MessageGrp_cd(
  typeid(MessageGrp),"MessageGrp",1,"public DescribedClass",
  0, 0, 0);

MessageGrp::MessageGrp(const Ref<KeyVal>& keyval):
  me_(-1),
  n_(-1),
  index_to_classdesc_(0)
{
  gop_max_ = keyval->intvalue("gop_max");
  if (keyval->error() != KeyVal::OK) gop_max_ = 320000;
  debug_ = keyval->booleanvalue("debug");
}

MessageGrp::MessageGrp():
  me_(-1),
  n_(-1),
  index_to_classdesc_(0)
{
  gop_max_ = 320000;
  debug_ = 0;
}

MessageGrp::~MessageGrp()
{
  if (index_to_classdesc_) delete[] index_to_classdesc_;
}

static Ref<MessageGrp> default_messagegrp;

void
MessageGrp::set_default_messagegrp(const Ref<MessageGrp>& grp)
{
  default_messagegrp = grp;
}

MessageGrp*
MessageGrp::get_default_messagegrp()
{
  if (default_messagegrp.null()) {
#if defined(HAVE_MPI) && defined(DEFAULT_MPI)
      default_messagegrp = new MPIMessageGrp;
#else
      default_messagegrp = new ProcMessageGrp;
#endif
    }
  return default_messagegrp.pointer();
}

MessageGrp *
MessageGrp::initial_messagegrp(int &argc, char** &argv)
{
  MessageGrp *grp = 0;

  char *keyval_string = 0;

  // see if a message group is given on the command line
  if (argc && argv) {
      for (int i=0; i<argc; i++) {
	  if (argv[i] && !strcmp(argv[i], "-messagegrp")) {
              char *messagegrp_string = argv[i];
              i++;
              if (i >= argc) {
                  ExEnv::errn() << "-messagegrp must be following by an argument"
                       << endl;
                  abort();
                }
              keyval_string = argv[i];
              // move the messagegrp arguments to the end of argv
              int j;
              for (j=i+1; j<argc; j++) {
                  argv[j-2] = argv[j];
                }
              argv[j++] = messagegrp_string;
              argv[j++] = keyval_string;
              // decrement argc to hide the last two arguments
              argc -= 2;
              break;
            }
        }
    }

  if (!keyval_string) {
      // find out if the environment gives the containing message group
      keyval_string = getenv("MESSAGEGRP");
      if (keyval_string) {
          if (!strncmp("MESSAGEGRP=", keyval_string, 11)) {
              keyval_string = strchr(keyval_string, '=');
            }
          if (*keyval_string == '=') keyval_string++;
        }
    }

  // if keyval input for a message group was found, then
  // create it.
  if (keyval_string) {
      if (keyval_string[0] == '\0') return 0;
      //ExEnv::outn() << "Creating MessageGrp from \"" << keyval_string << "\"" << endl;
      Ref<ParsedKeyVal> strkv = new ParsedKeyVal();
      strkv->parse_string(keyval_string);
      Ref<DescribedClass> dc = strkv->describedclassvalue();
      grp = dynamic_cast<MessageGrp*>(dc.pointer());
      if (dc.null()) {
          ExEnv::errn() << "initial_messagegrp: couldn't find a MessageGrp in "
               << keyval_string << endl;
          abort();
        }
      else if (!grp) {
          ExEnv::errn() << "initial_messagegrp: wanted MessageGrp but got "
               << dc->class_name() << endl;
          abort();
        }
      // prevent an accidental delete
      grp->reference();
      strkv = 0;
      dc = 0;
      // accidental delete not a problem anymore since all smart pointers
      // to grp are dead
      grp->dereference();
      return grp;
    }

#if defined(HAVE_MPI)
  int mpiinited;
#ifdef ALWAYS_USE_MPI
  bool always_use_mpi = true;
#else
  bool always_use_mpi = false;
#endif
  MPI_Initialized(&mpiinited);
  if (mpiinited || always_use_mpi) {
      grp = new MPIMessageGrp(&argc,&argv);
      return grp;
  }
#endif

  return 0;
}

void
MessageGrp::initialize(int me, int n)
{
  // This member is called by a CTOR and, ultimately, causes
  // 'this' to be converted into a temporary Ref which causes
  // this to be deleted (very bad), so reference 'this'
  // (and dereference this down below).
  this->reference();

  if (topology_.null()) {
      topology_ = new HypercubeTopology();
    }

  int i;
  std::map<std::string,ClassDescP>::iterator J;
  
  me_ = me;
  n_ = n;

  // get all of the classes known on this node
  std::map<std::string,ClassDescP>& classes = ClassDesc::all();

  // Keeps count of how many classes are known.
  int iclass = 0;

  for (i=0; i<n; i++) {
      if (i==me) {
          // Find out how many of my classes are not yet in the
          // classdesc to index map.
          int n_new_class = 0;
          int buffer_size = 0;
          for (J=classes.begin(); J!=classes.end(); J++) {
              if (classdesc_to_index_.find(J->second) == classdesc_to_index_.end()) {
                  n_new_class++;
                  buffer_size += strlen(J->second->name()) + 1;
                }
            }
          char* buffer = new char[buffer_size];
          char* currentbuffer = buffer;
          for (J=classes.begin(); J!=classes.end(); J++) {
              if (classdesc_to_index_.find(J->second) == classdesc_to_index_.end()) {
                  classdesc_to_index_[J->second] = iclass;
                  iclass++;
#ifdef DEBUG
                  ExEnv::outn() << scprintf("node %d adding class %d = \"%s\"\n",
                                   me, iclass, J->second->name());
#endif
                  strcpy(currentbuffer,J->second->name());
                  currentbuffer += strlen(J->second->name()) + 1;
                }
            }
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d bcast n_new_class = %d\n",me,n_new_class);
#endif
          bcast(&n_new_class,1,i);
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d finished bcast\n",me);
#endif
          if (n_new_class) {
              bcast(&buffer_size,1,i);
              bcast(buffer,buffer_size,i);
            }
          delete[] buffer;
        }
      else {
          int j;
          // Get new classnames and indices from node i.
          int n_new_class;
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d begin recv bcast\n",me);
#endif
          bcast(&n_new_class,1,i);
#ifdef DEBUG
          ExEnv::outn() << scprintf("node %d recv bcast n_new_class = %d\n",
                           me,n_new_class);
#endif
          if (n_new_class) {
              int buffer_size;
              bcast(&buffer_size,1,i);
              char* buffer = new char[buffer_size];
              char* currentbuffer = buffer;
              bcast(buffer,buffer_size,i);
              for (j=0; j<n_new_class; j++) {
                  ClassDescP cd = ClassDesc::name_to_class_desc(currentbuffer);
                  if (cd) {
#ifdef DEBUG
                      ExEnv::outn() << scprintf("node %d adding \"%s\"\n",
                                       me, currentbuffer);
#endif
                      classdesc_to_index_[cd] = iclass;
                    }
#ifdef DEBUG
                  else {
                      ExEnv::outn() << scprintf("node %d failed to add \"%s\"\n",
                                       me, currentbuffer);
                    }
#endif
                  iclass++;
                  // advance the currentbuffer to the next classname
                  while(*currentbuffer != '\0') currentbuffer++;
                  currentbuffer++;
                }
              delete[] buffer;
            }
        }
    }
  nclass_ = iclass;

  // Construct the mapping of index to classdesc.
  index_to_classdesc_ = new ClassDescP[iclass];
  for (i=0; i<nclass_; i++) {
      index_to_classdesc_[i] = 0;
    }
  for (J=classes.begin(); J!=classes.end(); J++) {
      if (classdesc_to_index_.find(J->second) != classdesc_to_index_.end()) {
          index_to_classdesc_[classdesc_to_index_[J->second]] = J->second;
        }
    }

  this->dereference();
}

// Sequential send routines

void
MessageGrp::send(int target, double* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(double));
}
void
MessageGrp::send(int target, short* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(short));
}
void
MessageGrp::send(int target, long* data, int ndata)
{
  raw_send(target, data, ndata*sizeof(long));