if (!(bFirstHalf)) /* in the first half of vv, no shift. */
{
+ /* NOTE This part of the update actually does not belong with
+ * the constraints, since we also call it without constraints.
+ * But currently we always integrate to a temporary buffer and
+ * then copy the results back here.
+ */
+ wallcycle_start_nocount(wcycle, ewcUPDATE);
+
if (graph && (graph->nnodes > 0))
{
unshift_x(graph, state->box, state->x, upd->xp);
copy_rvec(upd->xp[i], state->x[i]);
}
}
+ wallcycle_stop(wcycle, ewcUPDATE);
dump_it_all(fplog, "After unshift",
state->natoms, state->x, upd->xp, state->v, force);