Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Darya Aleinikava Project Name: Anharmonic_systems Division: CSE Project title: Analysis of dynamical complexities of highly anharmonic systems Associated funding: Other Systems: High-performance GPU cluster Golem Science: The goal of this project is to study the dynamical complexities of systems with arbitrary degree of anharmonicity. The first objective of this work is to calculate a statistical descriptor, such as density of states (DOS), and use it to analyze the properties of various structures, such as molecules and clusters, as a function of their composition, size, equilibrium configuration, etc. DOS is the central figure of statistical mechanics since it is the basis for computation of all thermodynamic quantities, and it also plays a major role in a theory of chemical kinetics because it allows a direct evaluation of reaction rates. The non-trivial problem of finding DOS for arbitrary anharmonic systems has been researched extensively over the last 60 years, but no exact solution that would be applicable in all cases was found. We developed an original quantum algorithm with provides an exact solution for arbitrary (including highly anharmonic) systems. This project will involve MD simulations, which are performed on various nanoscale systems with the use of many-body potentials. Such simulations will produce power spectra, which serve as an input into a newly developed algorithm, yielding the exact anharmonic density of states thus eliminating the need to use various approximations. As the second aspect of the project we will address the problem of mixing, where we plan to utilize such descriptors as mixing energy and mixing coefficient, collected during MD simulation runs, to investigate the structural changes of different isomers during high-energy dynamics which is of particular importance in the study of multiple-steps melting transitions. Project description: Efficient codes for original algorithm and MD simulations, which were developed earlier and tested on Fusion and high-performance GPU cluster Golem, will be extensively applied to Ar, Ne, Al, Ni, and mixed clusters of various sizes. The main focus of our work will be on larger clusters, with N = 147, which rotate and vibrate simultaneously. The average number of runs (at different energies) for larger systems to get a reasonable density of states energy dependence is approximately 20, thus MD simulations time for 55 structures will be 30 core-hours*20 runs*55 structures=33000 core-hours. Since the new code runs in parallel, its average run will require 8 cores/node * 2 nodes * 25 hours of run time = 400 core-hours. Therefore the computation of a complete DOS curve for a given system will amount to 400 core-hours *20 runs=8000 core-hours. If we take into account MD simulations times, the overall computational time for 55 structures (of various sizes and compositions) will be 33000 core-hours+ 8000 core-hours*55 structures+1000 hours development=474,000 core-hours. The second aspect of the project will be incorporated in MD runs mentioned above. Out of requested 474,000 core-hours, 7% of the time will be allocated for single-core jobs. The number of people to run these simulations is 3. Industry partnership: Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 474000 Q1: 118500 Q2: 118500 Q3: 118500 Q4: 118500 Justification: Storage requirements: Thank You, The LCRC Accounts System