Several expressions have been proposed for the temperature in molecular simulations, where some of them have configurational contributions. We investigate how their accuracy is influenced by the number of particles in the simulation and the discontinuity in the derivatives of the interaction potential introduced by truncation. For equilibrium molecular dynamics with fixed total volume and fixed average total energy per particle, all the evaluated expressions including that for the kinetic temperature give a dependence on the total number of particles in the simulation. However, in a partitioned simulation volume under the same conditions, the mean temperature of each bin is independent of the number of bins. This finding is important for consistently defining a local temperature for use in nonequilibrium simulations. We identify the configurational temperature expressions which agree most with the kinetic temperature and find that they give close to identical results in nonequilibrium molecular dynamics (NEMD) simulations with a temperature gradient, for high and low density bulk-systems (both for transient and steady-state conditions), and across vapor-liquid interfaces, both at equilibrium and during NEMD simulations. The work shows that the configurational temperature is equivalent to the kinetic temperature in steady-state molecular dynamics simulations if the discontinuity in the derivatives of the interaction potential is handled properly, by using a sufficiently long truncation-distance or tail-corrections.
In this thesis, we look at the underlying numerical fluid equations for simulation of snow and look at how to optimize and parallelize these routines as well as how to display the results efficiently through OpenGL.Multiprocessor platforms will be considered. The ultimate goal is to acheive near real-time realistic simulations of snow.
AbstractUsing computer generated imaging is becoming more and more popular in areas such as computer gaming, movie industry and simulation. A familiar scene in the winter months for most us in the Nordic countries is snow. This thesis discusses some of the complex numerical algorithms behind snow simulations. Previous methods for snow simulation have either covered only a very limited aspect of snow, or have been unsuitable for real-time performance. In this thesis, some of these methods are combined into a model for real-time snow simulation that handles both snowflake motion through the air, wind simulation, and accumulation of snow on objects and the ground.With a goal towards achieving real-time performance with more than 25 frames per second, some new parallel methods for the snow model are introduced. Focus is set on efficient parallelization on new SMP and multi-core computer systems. The algorithms are first parallelized in a pure data-parallel manner by dividing the data structures among threads. This scheme is then improved by overlapping inherently sequential algorithms with computations for the following frame, to eliminate processor idle time. A speedup of 1.9 on modern dual CPU workstations is achieved, while displaying a visually satisfying result in real-time. By utilizing Hyper-Threading enabled dual CPU systems, the speedup is further improved to 2.0. i
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