Cloud computing has seen tremendous growth, particularly for commercial web applications. The on-demand, pay-as-you-go model creates a flexible and cost-effective means to access compute resources. For these reasons, the scientific computing community has shown increasing interest in exploring cloud computing. However, the underlying implementation and performance of clouds are very different from those at traditional supercomputing centers. It is therefore critical to evaluate the performance of HPC applications in today's cloud environments to understand the tradeoffs inherent in migrating to the cloud. This work represents the most comprehensive evaluation to date comparing conventional HPC platforms to Amazon EC2, using real applications representative of the workload at a typical supercomputing center. Overall results indicate that EC2 is six times slower than a typical mid-range Linux cluster, and twenty times slower than a modern HPC system. The interconnect on the EC2 cloud platform severely limits performance and causes significant variability.

Potential energy surface points computed from variants of density functional theory (DFT) are used to calculate directly the anharmonic vibrational frequencies of H2O, Cl−H2O, and (H2O)2. The method is an adaptation to DFT of a recent algorithm for direct calculations of anharmonic vibrational frequencies using ab initio electronic structure codes. The DFT calculations are performed using the BLYP and the B3LYP functionals and the results are compared with experiment, and also with those calculated directly from a potential energy surface obtained using ab initio Möller-Plesset second–order perturbation theory (MP2). The direct calculation of the vibrational states from the potential energy points is performed using the correlation-corrected vibrational self-consistent field (CC-VSCF) method. This method includes anharmonicity and correlations between different vibrational modes. The accuracy of this method is examined and it is shown that for the experimentally measured transitions the errors in the CC-VSCF calculations are much less than the errors due to the potential energy surface. By comparison with the experimentally measured frequencies the CC-VSCF method thus provides a test for the quality of the potential energy surfaces. The results obtained with the B3LYP functional, in contrast to those of the BLYP functional, are of comparable quality to those obtained with MP2. The B3LYP anharmonic frequencies are in good agreement with experiment, showing this DFT method describes well the anharmonic part of the potential energy surface. The BLYP results systematically underestimate both the harmonic and anharmonic frequencies and indicate that using this functional for the description of hydrogen-bonded systems may cause significant errors.

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