SupercomputerA supercomputer is a computer with a high level of performance as compared to a general-purpose computer. The performance of a supercomputer is commonly measured in floating-point operations per second (FLOPS) instead of million instructions per second (MIPS). Since 2017, there have existed supercomputers which can perform over 1017 FLOPS (a hundred quadrillion FLOPS, 100 petaFLOPS or 100 PFLOPS). For comparison, a desktop computer has performance in the range of hundreds of gigaFLOPS (1011) to tens of teraFLOPS (1013).
Computer programmingComputer programming is the process of performing particular computations (or more generally, accomplishing specific computing results), usually by designing and building executable computer programs. Programming involves tasks such as analysis, generating algorithms, profiling algorithms' accuracy and resource consumption, and the implementation of algorithms (usually in a particular programming language, commonly referred to as coding).
Computer programA computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components. A computer program in its human-readable form is called source code. Source code needs another computer program to execute because computers can only execute their native machine instructions. Therefore, source code may be translated to machine instructions using the language's compiler.
Roadrunner (supercomputer)Roadrunner was a supercomputer built by IBM for the Los Alamos National Laboratory in New Mexico, USA. The US$100-million Roadrunner was designed for a peak performance of 1.7 petaflops. It achieved 1.026 petaflops on May 25, 2008, to become the world's first TOP500 LINPACK sustained 1.0 petaflops system. In November 2008, it reached a top performance of 1.456 petaFLOPS, retaining its top spot in the TOP500 list. It was also the fourth-most energy-efficient supercomputer in the world on the Supermicro Green500 list, with an operational rate of 444.
Titan (supercomputer)Titan or OLCF-3 was a supercomputer built by Cray at Oak Ridge National Laboratory for use in a variety of science projects. Titan was an upgrade of Jaguar, a previous supercomputer at Oak Ridge, that uses graphics processing units (GPUs) in addition to conventional central processing units (CPUs). Titan was the first such hybrid to perform over 10 petaFLOPS. The upgrade began in October 2011, commenced stability testing in October 2012 and it became available to researchers in early 2013.
TOP500The TOP500 project ranks and details the 500 most powerful non-distributed computer systems in the world. The project was started in 1993 and publishes an updated list of the supercomputers twice a year. The first of these updates always coincides with the International Supercomputing Conference in June, and the second is presented at the ACM/IEEE Supercomputing Conference in November.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Programming languageA programming language is a system of notation for writing computer programs. Most programming languages are text-based formal languages, but they may also be graphical. They are a kind of computer language. The description of a programming language is usually split into the two components of syntax (form) and semantics (meaning), which are usually defined by a formal language. Some languages are defined by a specification document (for example, the C programming language is specified by an ISO Standard) while other languages (such as Perl) have a dominant implementation that is treated as a reference.
Stored-program computerA stored-program computer is a computer that stores program instructions in electronically or optically accessible memory. This contrasts with systems that stored the program instructions with plugboards or similar mechanisms. The definition is often extended with the requirement that the treatment of programs and data in memory be interchangeable or uniform. In principle, stored-program computers have been designed with various architectural characteristics.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
Scientific RevolutionThe Scientific Revolution was a series of events that marked the emergence of modern science during the early modern period, when developments in mathematics, physics, astronomy, biology (including human anatomy) and chemistry transformed the views of society about nature. The Scientific Revolution took place in Europe in the second half of the Renaissance period, with the 1543 Nicolaus Copernicus publication De revolutionibus orbium coelestium (On the Revolutions of the Heavenly Spheres) often cited as its beginning.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
Scientific methodThe scientific method is an empirical method for acquiring knowledge that has characterized the development of science since at least the 17th century (with notable practitioners in previous centuries; see the article history of scientific method for additional detail.) It involves careful observation, applying rigorous skepticism about what is observed, given that cognitive assumptions can distort how one interprets the observation.
Class (computer programming)In object-oriented programming, a class is an extensible program-code-template for creating objects, providing initial values for state (member variables) and implementations of behavior (member functions or methods). In many languages, the class name is used as the name for the class (the template itself), the name for the default constructor of the class (a subroutine that creates objects), and as the type of objects generated by instantiating the class; these distinct concepts are easily conflated.
Scientific communityThe scientific community is a diverse network of interacting scientists. It includes many "sub-communities" working on particular scientific fields, and within particular institutions; interdisciplinary and cross-institutional activities are also significant. Objectivity is expected to be achieved by the scientific method. Peer review, through discussion and debate within journals and conferences, assists in this objectivity by maintaining the quality of research methodology and interpretation of results.
