/beegfs/hackathon/users/eoseret/qaas_runs_test/178-663-3083/intel/CoMD/build/CoMD/CoMD/src-openmp/timestep.c: 112 - 116
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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] +
116:          s->atoms->p[iOff][2] * s->atoms->p[iOff][2] )*invMass;
