Production parallel systems are space-shared and employ batch queues in which the jobs submitted to the systems are made to wait before execution. Thus, jobs submitted to parallel batch systems incur queue waiting times in addition to the execution times. Prediction of these queue waiting times is important to provide overall estimates to the users and can also help meta-schedulers make scheduling decisions. In the first part of our research, we have developed an integrated framework PQStar for identification and prediction of jobs with short queue waiting times. Analyses of the job traces of supercomputers reveal that about 56 to 99% of the jobs incur queue waiting times of less than an hour. Hence, identifying these quick starters or jobs with short queue waiting times is Essential for overall improvement on queue waiting time predictions. An important aspect of our prediction strategy for quick starters is that it considers the processor occupancy state and the queue state at the time of the job submission in addition to the job characteristics including the requested number of processors and the estimated runtime. Our experiments with different Production supercomputer job traces show that our prediction strategies can lead to correct identification of about 20% more quick starters on an average and provide tighter bounds for these jobs, and result in about 24% higher overall prediction accuracy on an average than the next best existing method. We have also developed a framework for predicting ranges of queue waiting times for other classes of jobs by employing multi-class classification on similar jobs in history. Our hierarchical prediction strategy first predicts the point wait time of a job using dynamic k- Nearest Neighbor (kNN) method. It then performs a multi-class classification using Support Vector Machines (SVMs) among all the classes of the jobs. The probabilities given by the SVM for the predicted class (obtained from the kNN), along with its neighboring classes, are used to provide a set of ranges of wait times with probabilities. Our experiments with different production supercomputer job traces show that our prediction strategies can lead to about 8% improved accuracy on an average in prediction of the non-quick starters, compared to the next best existing method. Finally, we have used these predictions and probabilities in a meta-scheduling strategy that distributes jobs to different queues/sites in a multi-queue/grid environment for minimizing wait times of the jobs. For a given target job, we first identify the queues/sites where the job can be a quick starter to get a set of candidate queues/sites for the scheduling of the job. We then compute the expected value of the predicted wait time in each of the candidate queues/sites, and schedule the job to the one with minimum expected value, for the execution of the job. We have performed experiments with different production supercomputer job traces and synthetic traces for various system sizes, partitioning schemes and different workloads. These experiments have shown that our scheduling strategy gives much improved performance when compared to the existing scheduling policies by reducing the overall average queue waiting times of the jobs by about 47% on an average.

High performance grid computing is a key enabler of large scale collaborative computational science. With the promise of exascale computing, high performance grid systems are expected to incur electricity bills that grow super-linearly over time. In order to achieve cost effectiveness in these systems, it is essential for the scheduling algorithms to exploit electricity price variations, both in space and time, that are prevalent in the dynamic electricity price markets. Typically, a job submission in the batch queues used in these systems incurs a variable queue waiting time before the resources necessary for its execution become available. In variably-priced electricity markets, the electricity prices fluctuate over discrete intervals of time. Hence, the electricity prices incurred during a job execution will depend on the start and end time of the job. Our thesis consists of two parts. In the first part, we develop a method to predict the start and end time of a job at each system in the grid. In batch queue systems, similar jobs which arrive during similar system queue and processor states, experience similar queue waiting times. We have developed an adaptive algorithm for the prediction of queue waiting times on a parallel system based on spatial clustering of the history of job submissions at the system. We represent each job as a point in a feature space using the job characteristics, queue state and the state of the compute nodes at the time of job submission. For each incoming job, we use an adaptive distance function, which assigns a real valued distance to each history job submission based on its similarity to the incoming job. Using a spatial clustering algorithm and a simple empirical characterization of the system states, we identify an appropriate prediction model for the job from among standard deviation minimization method, ridge regression and k-weighted average. We have evaluated our adaptive prediction framework using historical production workload traces of many supercomputer systems with varying system and job characteristics, including two Top500 systems. Across workloads, our predictions result in up to 22% reduction in the average absolute error and up to 56% reduction in the percentage prediction errors over existing techniques. To predict the execution time of a job, we use a simple model based on the estimate of job runtime provided by the user at the time of job submission. In the second part of the thesis, we have developed a metascheduling algorithm that schedules jobs to the individual batch systems of a grid, to reduce both the electricity prices for the systems and response times for the users. We formulate the metascheduling problem as a Minimum Cost Maximum Flow problem and leverage execution period and electricity price predictions to accurately estimate the cost of job execution at a system. The network simplex algorithm is used to minimize the response time and electricity cost of job execution using an appropriate flow network. Using trace based simulation with real and synthetic workload traces, and real electricity price data sets, we demonstrate our approach on two currently operational grids, XSEDE and NorduGrid. Our experimental setup collectively constitute more than 433K processors spread across 58 compute systems in 17 geographically distributed locations. Experiments show that our approach simultaneously optimizes the total electricity cost and the average response time of the grid, without being unfair to users of the local batch systems. Considering that currently operational HPC systems budget millions of dollars for annual operational costs, our approach which can save $167K in annual electricity bills, compared to a baseline strategy, for one of the grids in our test suite with over 76000 cores, is very relevant for reducing grid operational costs in the coming years.