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Viewing changes to src/USER-QMMM/fix_qmmm.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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src/USER-QMMM/fix_qmmm.cpp
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  }
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  if (qmmm_role == QMMM_ROLE_MASTER) {
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    MPI_Status status;
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    MPI_Request request;
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    int i,tmp;
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    /* check and potentially grow local communication buffers. */
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    struct commdata *buf = static_cast<struct commdata *>(comm_buf);    
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    if (comm->me == 0) {
 
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      MPI_Status status;
 
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      MPI_Request request;
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      // insert local atoms into comm buffer
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      for (i=0; i<nlocal; ++i) {
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        if (mask[i] & groupbit) {
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    taginthash_init(qm_hash, num_qm);
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    qm_idmap = (void *)qm_hash;
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    MPI_Status status;
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    MPI_Request request;
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    const int nlocal = atom->nlocal;
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    int i, j, tmp, ndata, qm_ntag;
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    tagint *tag = atom->tag;
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    struct commdata *buf = static_cast<struct commdata *>(comm_buf);
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    if (me == 0) {
 
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      MPI_Status status;
 
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      MPI_Request request;
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      tagint *qm_taglist = new tagint[num_qm];
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      qm_ntag = 0;
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      for (i=0; i < nlocal; ++i) {