Paper Citing NAMD - Abstract
Coghlan, S.; Kumaran, K.; Loy, R. M.; Messina, P.; Morozov, V.; Osborn, J. C.; Parker, S.; Riley, K. M.; Romero, N. A.; Williams, T. J.
Argonne applications for the IBM Blue Gene/Q, Mira
IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 57 Art. No. 12, JAN-MAR 2013
A varied collection of scientific and engineering codes has been adapted and enhanced to take advantage of the IBM Blue Gene (R)/Q architecture and thus enable research that was previously out of reach. Computational research teams from a number of disciplines collaborated with the staff of the Argonne Leadership Computing Facility to assess which of Blue Gene/Q's many novel features could be exploited for each application to equip it to tackle existing problem classes with greater fidelity and in some cases to address new phenomena. The quad floating-point units and the five-dimensional torus interconnect are among the features that were demonstrated to be effective for a number of important applications. Furthermore, data obtained from the hardware counters provided insights that were valuable in guiding the code modifications. Hardware features and programming techniques that were effective across multiple codes are documented as well. First, we have confirmed that there is no significant code rewrite needed to run today's production codes with good performance on Mira, an IBM Blue Gene/Q supercomputer. Performance improvements are already demonstrated, even though our measurements are all on pre-production software and hardware. The application domains included biology, materials science, combustion, chemistry, nuclear physics, and industrial-scale design of nuclear reactors, jet engines, and the efficiency of transportation systems.
