Supercomputing and supercomputers for science and engineering in general and for chemistry and biosciences in particular

We start by pointing out relationships between production of information, global-simulation and supercomputing, thus placing our research activities in today’s society context. Then we detail the evolution in hardware and software for lCAP, our experimental supercomputer, which we claim to be especially well suited for supercomputing in science and engineering. A preliminary discussion of lCAP/3090 (our latest experimental effort) is included. Many examples from different disciplines are provided to verify our assertions. We “prove” our point by presenting an example of global supercomputing. Starting with three nuclei and ten electrons, building up to a single water molecule, then to a few hundred, we learn, for example, about Raman, infrared and neutron scattering; we then move up to a few hundred thousand molecules to analyze particle flow and obstructions and finally we experiment, but only preliminarily, with a few million particles to lean more on non-equilibrium dynamics like in the Rayleigh-Benard systems. In this way, quantum mechanics is overlapped with statistical mechanics, and expanded into micro-dynamics. The entire paper is finally re-analyzed from a different perspective, presenting rather systematically, even if most briefly, our ideas on “modern” computational chemistry, where quantum mechanics is as much needed as fluid-dynamics and graphics. In this section the main computational techniques are analyzed in terms of computer programs and their associated flow diagrams to solve the basic equations using parallel supercomputers.