/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/build/CoMD/CoMD/src-openmp/ljForce.c: 191 - 216
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191:             for (int jOff=jBox*MAXATOMS; jOff<(jBox*MAXATOMS+nJBox); jOff++)
[...]
197:                   dr[m] = s->atoms->r[iOff][m]-s->atoms->r[jOff][m];
198:                   r2+=dr[m]*dr[m];
199:                }
200: 
201:                if ( r2 <= rCut2 && r2 > 0.0)
202:                {
203: 
204:                   // Important note:
205:                   // from this point on r actually refers to 1.0/r
206:                   r2 = 1.0/r2;
207:                   real_t r6 = s6 * (r2*r2*r2);
208:                   real_t eLocal = r6 * (r6 - 1.0) - eShift;
209:                   s->atoms->U[iOff] += 0.5*eLocal;
210:                   ePot += 0.5*eLocal;
211: 
212:                   // different formulation to avoid sqrt computation
213:                   real_t fr = - 4.0*epsilon*r6*r2*(12.0*r6 - 6.0);
214:                   for (int m=0; m<3; m++)
215:                   {
216:                      s->atoms->f[iOff][m] -= dr[m]*fr;
