LAMMPScuda – a new GPU accelerated Molecular Dynamics Simulations Package and its Application to Ion-Conducting Glasses

Christian Robert Trott
Fachgebiet Theoretische Physik II, Institut fur Physik, Fakultat fur Mathematik und Naturwissenschaften, Technische Universitat Ilmenau
Technische Universitat Ilmenau, 2011


   title={LAMMPSCUDA-a new GPU accelerated Molecular Dynamics Simulations Package and its Application to Ion-Conducting Glasses},

   author={Trott, C.R.},



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Today, computer simulations form an integral part of many research and development efforts. The scope of what can be modeled has increased dramatically, as computing performance improved over the last two decades. But with serial-execution performance of CPUs leveling off, future performance increases for computational physics, material design, and biology must come from higher parallelization. In particular, heterogeneous hardware designs are becoming increasingly important due to their inherently larger power efficiency. The currently leading technology are GPU accelerated systems. Offering a five- to tenfold increase of cost- and power-efficency, GPU based supercomputers have proliferated rapidly since their introduction in 2008. Now, three of the five world’s fastest supercomputers achieve their performance through GPUs. In order to take full advantage of such systems, new programming paradigms have to be applied. This thesis presents a new code for Molecular Dynamics (MD) simulations. LAMMPScuda employs GPUs to accelerate simulations of many material classes, including bio-simulations, semiconductors, metals, inorganic glasses, polymer systems, and atomic liquids. Here, details of the implementation, as well as comprehensive performance evaluations will be presented, showing that LAMMPScuda can efficiently utilize single workstations and large clusters with hundreds of GPUs. In the second part of this thesis, LAMMPScuda will be used to develop a new MD force field, called BC-U, for ion-conducting glasses of the general composition xLi2O-yB2O3-zSi2O4-wP2O5. It will be shown that the new BC-U force-field reproduces composition-dependent, experimental data of structural and ion-dynamics properties for several binary glasses better than established potentials. Moreover, in simulations of lithium borophosphate using the BC-U potential, the mixed network former effect in the activation energies is observed, in agreement with experimental findings. Because it does not occur when simulating borosilicates and phosphosilicates, MD simulations with the BC-U potential can be used to verify proposed microscopical causes of the mixed network former effect. Summarizing, the new BC-U potential is suited to investigate structural properties as well as features of the ion-dynamics, and is the primary choice for future investigations of ion-conducting glasses.
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