Wall-resolved large eddy simulations are employed to investigate the behaviour of wake vortices and single vortices in ground proximity at a variety of wind conditions. The six considered strengths of wind, ranging between 0.5 and 4 times the initial wake vortex descent speed, w 0 , include practically and theoretically significant wind speeds. A crosswind of 0.5 w 0 may lead to windward stall posing a potential hazard to subsequently landing aircraft, whereas theoretical considerations predict that at 4 w 0 the rebound of the luff vortex is completely suppressed. The same range of wind speeds is also used to investigate the effects of headwind and diagonal wind in order to discriminate between effects of environmental turbulence increasing with wind speed and the direction of the wind shear. The study has been complemented by a number of single vortex computations in order to differentiate between effects related to the mutual interaction of the vortex pair and the individual vortices with the turbulent boundary layer flow. It is shown that vortex ascent, descent, rebound and decay characteristics are controlled by (i) the interaction of the vortices with secondary vorticity detaching from the ground, (ii) the redistribution of vorticity of the boundary layer which is altering the path of the primary vortices by mutual velocity induction, and (iii) the interaction of the vortices with the environmental turbulence.

Significant improvements are presented for the molecular dynamics code ls1 mardyn — a linked cell-based code for simulating a large number of small, rigid molecules with application areas in chemical engineering. The changes consist of a redesign of the SIMD vectorization via wrappers, MPI improvements and a software redesign to allow memory-efficient execution with the production trunk to increase portability and extensibility. Two novel, memory-efficient OpenMP schemes for the linked cell-based force calculation are presented, which are able to retain Newton’s third law optimization. Comparisons to well-optimized Verlet list-based codes, such as LAMMPS and GROMACS, demonstrate the viability of the linked cell-based approach. The present version of ls1 mardyn is used to run simulations on entire supercomputers, maximizing the number of sampled atoms. Compared to the preceding version of ls1 mardyn on the entire set of 9216 nodes of SuperMUC, Phase 1, 27% more atoms are simulated. Weak scaling performance is increased by up to 40% and strong scaling performance by up to more than 220%. On Hazel Hen, strong scaling efficiency of up to 81% and 189 billion molecule updates per second is attained, when scaling from 8 to 7168 nodes. Moreover, a total of 20 trillion atoms is simulated at up to 88% weak scaling efficiency running at up to 1.33 PFLOPS. This represents a fivefold increase in terms of the number of atoms simulated to date.

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The Maxwell-Liouville-von Neumann (MLN) equations are a valuable tool in nonlinear optics in general and to model quantum cascade lasers (QCLs) in particular. Several numerical methods to solve these equations with different accuracy and computational complexity have been proposed in related literature. We present an open-source framework for solving the MLN equations and parallel implementations of three numerical methods using OpenMP. The performance measurements demonstrate the efficiency of the parallelization.