Qualia

When I look back at times that once were, and where I am today, I find one consistent factor. I have just as many questions today as I did back then. I do not remember my 9th birthday, I do not know the exact location I was on January 3rd, 1996, and what I was doing last Tuesday has already escaped me. These particular moments are ambiguous. The memories that find their way back into my present thoughts are for one reason or another particularly dignified. They find their way and have become the defining factors of how my character has come to be. So I ask myself, where do memories come from? How, or why do certain events remain in my thoughts while others slip away? What had happened in those lost moments? When we are forced to connect the dots of our past, one inevitable side affect occurs. We obtain a distorted version of the original moment, where the missing pieces must be filled in and translated. Qualia is a body of work I have created to present my journey. How we feel a memory certainly is unaccompanied by directions. These moments are filled with uncertainties to how, when, or why certain events took place. The work catalogs my curiosity of how our thoughts travel through the missing moments of life. It is within my recycled thoughts that I can examine the fragments, gaps, and transformations. Qualia, by definition, is being aware that we are having an experience, it is the acknowledgement of a sensation. I have created a body of work to explore the sensation of recalling memories. The mixed media exhibition brings to life my curiosity about memory and the search to understand it

POSITION PAPER - pFLogger: The Parallel Fortran Logging Framework for HPC Applications

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or 'logger') similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger - a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application

An N5^5-scaling excited-state-specific perturbation theory

We show that by working in a basis similar to that of the natural transition orbitals and using a modified zeroth order Hamiltonian, the cost of a recently-introduced perturbative correction to excited state mean field theory can be reduced from seventh to fifth order in the system size. The (occupied)$^2$(virtual)$^3$ asymptotic scaling matches that of ground state second order M{\o}ller-Plesset theory, but with a significantly higher prefactor because the bottleneck is iterative: it appears in the Krylov-subspace-based solution of the linear equation that yields the first order wave function. Here we discuss the details of the modified zeroth order Hamiltonian we use to reduce the cost as well as the automatic code generation process we used to derive and verify the cost scaling of the different terms. Overall, we find that our modifications have little impact on the method's accuracy, which remains competitive with singles and doubles equation-of-motion coupled cluster.Comment: 11 pages, 2 figures, 7 tables, accepted by the Journal of Chemical Theory and Computatio

Studying excited-state-specific perturbation theory on the Thiel set

We explore the performance of a recently-introduced $N^5$-scaling excited-state-specific second order perturbation theory (ESMP2) on the singlet excitations of the Thiel benchmarking set. We find that, without regularization, ESMP2 is quite sensitive to $\pi$ system size, performing well in molecules with small $\pi$ systems but poorly in those with larger $\pi$ systems. With regularization, ESMP2 is far less sensitive to $\pi$ system size and shows a higher overall accuracy on the Thiel set than CC2, EOM-CCSD, CC3, and a wide variety of time-dependent density functional approaches. Unsurprisingly, even regularized ESMP2 is less accurate than multi-reference perturbation theory on this test set, which can in part be explained by the set's inclusion of some doubly excited states but none of the strong charge transfer states that often pose challenges for state-averaging. Beyond energetics, we find that the ESMP2 doubles norm offers a relatively low-cost way to test for doubly excited character without the need to define an active space

Mean flow instabilities of two-dimensional convection in strong magnetic fields

The interaction of magnetic fields with convection is of great importance in astrophysics. Two well-known aspects of the interaction are the tendency of convection cells to become narrow in the perpendicular direction when the imposed field is strong, and the occurrence of streaming instabilities involving horizontal shears. Previous studies have found that the latter instability mechanism operates only when the cells are narrow, and so we investigate the occurrence of the streaming instability for large imposed fields, when the cells are naturally narrow near onset. The basic cellular solution can be treated in the asymptotic limit as a nonlinear eigenvalue problem. In the limit of large imposed field, the instability occurs for asymptotically small Prandtl number. The determination of the stability boundary turns out to be surprisingly complicated. At leading order, the linear stability problem is the linearisation of the same nonlinear eigenvalue problem, and as a result, it is necessary to go to higher order to obtain a stability criterion. We establish that the flow can only be unstable to a horizontal mean flow if the Prandtl number is smaller than order , where B0 is the imposed magnetic field, and that the mean flow is concentrated in a horizontal jet of width in the middle of the layer. The result applies to stress-free or no-slip boundary conditions at the top and bottom of the layer

pFlogger: The Parallel Fortran Logging Utility

In the context of high performance computing (HPC), software investments in support of text-based diagnostics, which monitor a running application, are typically limited compared to those for other types of IO. Examples of such diagnostics include reiteration of configuration parameters, progress indicators, simple metrics (e.g., mass conservation, convergence of solvers, etc.), and timers. To some degree, this difference in priority is justifiable as other forms of output are the primary products of a scientific model and, due to their large data volume, much more likely to be a significant performance concern. In contrast, text-based diagnostic content is generally not shared beyond the individual or group running an application and is most often used to troubleshoot when something goes wrong. We suggest that a more systematic approach enabled by a logging facility (or 'logger)' similar to those routinely used by many communities would provide significant value to complex scientific applications. In the context of high-performance computing, an appropriate logger would provide specialized support for distributed and shared-memory parallelism and have low performance overhead. In this paper, we present our prototype implementation of pFlogger - a parallel Fortran-based logging framework, and assess its suitability for use in a complex scientific application

GEOS-5 Chemistry Transport Model User's Guide

The Goddard Earth Observing System version 5 (GEOS-5) General Circulation Model (GCM) makes use of the Earth System Modeling Framework (ESMF) to enable model configurations with many functions. One of the options of the GEOS-5 GCM is the GEOS-5 Chemistry Transport Model (GEOS-5 CTM), which is an offline simulation of chemistry and constituent transport driven by a specified meteorology and other model output fields. This document describes the basic components of the GEOS-5 CTM, and is a user's guide on to how to obtain and run simulations on the NCCS Discover platform. In addition, we provide information on how to change the model configuration input files to meet users' needs