/home/eoseret/qaas/qaas_runs/178-539-6385/intel/CoMD/build/CoMD/CoMD/src-openmp/timestep.c: 110 - 115
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110:       for (int iOff=MAXATOMS*iBox,ii=0; ii<s->boxes->nAtoms[iBox]; ii++,iOff++)
111:       {
112:          int iSpecies = s->atoms->iSpecies[iOff];
113:          real_t invMass = 0.5/s->species[iSpecies].mass;
114:          kenergy += ( s->atoms->p[iOff][0] * s->atoms->p[iOff][0] +
115:          s->atoms->p[iOff][1] * s->atoms->p[iOff][1] +
