/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/build/CoMD/CoMD/src-openmp/haloExchange.c: 414 - 424
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414:    for (int ii=0; ii<nBuf; ++ii)
415:    {
416:       int gid   = buf[ii].gid;
417:       int type  = buf[ii].type;
418:       real_t rx = buf[ii].rx;
[...]
424:       putAtomInBox(s->boxes, s->atoms, gid, type, rx, ry, rz, px, py, pz);
/beegfs/hackathon/users/eoseret/qaas_runs/170-850-7424/intel/CoMD/build/CoMD/CoMD/src-openmp/linkCells.c: 178 - 378
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178:    int iOff = iBox*MAXATOMS;
179:    iOff += boxes->nAtoms[iBox];
180:    
181:    // assign values to array elements
182:    if (iBox < boxes->nLocalBoxes)
183:       atoms->nLocal++;
184:    boxes->nAtoms[iBox]++;
185:    atoms->gid[iOff] = gid;
186:    atoms->iSpecies[iOff] = iType;
187:    
188:    atoms->r[iOff][0] = x;
189:    atoms->r[iOff][1] = y;
190:    atoms->r[iOff][2] = z;
191:    
192:    atoms->p[iOff][0] = px;
193:    atoms->p[iOff][1] = py;
194:    atoms->p[iOff][2] = pz;
[...]
352:    int ix = (int)(floor((rr[0] - localMin[0])*boxes->invBoxSize[0]));
[...]
359:    if (rr[0] < localMax[0]) 
360:    {
361:       if (ix == gridSize[0]) ix = gridSize[0] - 1;
362:    }
363:    else
364:       ix = gridSize[0]; // assign to halo cell
365:    if (rr[1] < localMax[1])
[...]
371:    if (rr[2] < localMax[2])
[...]
378:    return getBoxFromTuple(boxes, ix, iy, iz);
