/home/eoseret/qaas_runs_CPU_9468/171-148-3214/intel/CoMD/build/CoMD/CoMD/src-openmp/initAtoms.c: 90 - 100
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90:          for (int iz=begin[2]; iz<end[2]; ++iz)
91:             for (int ib=0; ib<nb; ++ib)
92:             {
93:                real_t rx = (ix+basis[ib][0]) * lat;
94:                real_t ry = (iy+basis[ib][1]) * lat;
95:                real_t rz = (iz+basis[ib][2]) * lat;
96:                if (rx < localMin[0] || rx >= localMax[0]) continue;
97:                if (ry < localMin[1] || ry >= localMax[1]) continue;
98:                if (rz < localMin[2] || rz >= localMax[2]) continue;
99:                int id = ib+nb*(iz+nz*(iy+ny*(ix)));
100:                putAtomInBox(s->boxes, s->atoms, id, 0, rx, ry, rz, px, py, pz);
