- /* some postprocessing */
-#ifdef PARALLEL
- #pragma omp parallel for
-#endif
- for(i=0;i<count;i++) {
- /* calculate global virial */
- moldyn->gvir.xx+=itom[i].r.x*itom[i].f.x;
- moldyn->gvir.yy+=itom[i].r.y*itom[i].f.y;
- moldyn->gvir.zz+=itom[i].r.z*itom[i].f.z;
- moldyn->gvir.xy+=itom[i].r.y*itom[i].f.x;
- moldyn->gvir.xz+=itom[i].r.z*itom[i].f.x;
- moldyn->gvir.yz+=itom[i].r.z*itom[i].f.y;
-
- /* check forces regarding the given timestep */
- if(v3_norm(&(itom[i].f))>\
- 0.1*moldyn->nnd*itom[i].mass/moldyn->tau_square)
- printf("[moldyn] WARNING: pfc (high force: atom %d)\n",
- i);
- }