For the Jubilee of Vladimir Mikhailovich Chernov

On April 25, 2019, Vladimir Chernov celebrated his 70th birthday, Doctor of Physics and Mathematics, Chief Researcher at the Laboratory of Mathematical Methods of Image Processing of the Image Processing Systems Institute of the Russian Academy of Sciences (IPSI RAS), a branch of the Federal Science Research Center "Crystallography and Photonics RAS and part-Time Professor at the Department of Geoinformatics and Information Security of the Samara National Research University named after academician S.P. Korolev (Samara University). The article briefly describes the scientific and pedagogical achievements of the hero of the day. © Published under licence by IOP Publishing Ltd

Modernizing PHCpack through phcpy

PHCpack is a large software package for solving systems of polynomial equations. The executable phc is menu driven and file oriented. This paper describes the development of phcpy, a Python interface to PHCpack. Instead of navigating through menus, users of phcpy solve systems in the Python shell or via scripts. Persistent objects replace intermediate files.Comment: Part of the Proceedings of the 6th European Conference on Python in Science (EuroSciPy 2013), Pierre de Buyl and Nelle Varoquaux editors, (2014

Overcoming the Newtonian Paradigm: The Unfinished Project of Theoretical Biology from a Schellingian Perspective

Defending Robert Rosen’s claim that in every confrontation between physics and biology it is physics that has always had to give ground, it is shown that many of the most important advances in mathematics and physics over the last two centuries have followed from Schelling’s demand for a new physics that could make the emergence of life intelligible. Consequently, while reductionism prevails in biology, many biophysicists are resolutely anti-reductionist. This history is used to identify and defend a fragmented but progressive tradition of anti-reductionist biomathematics. It is shown that the mathematicoephysico echemical morphology research program, the biosemiotics movement, and the relational biology of Rosen, although they have developed independently of each other, are built on and advance this antireductionist tradition of thought. It is suggested that understanding this history and its relationship to the broader history of post-Newtonian science could provide guidance for and justify both the integration of these strands and radically new work in post-reductionist biomathematics

Simulation modelling and visualisation: toolkits for building artificial worlds

Simulations users at all levels make heavy use of compute resources to drive computational simulations for greatly varying applications areas of research using different simulation paradigms. Simulations are implemented in many software forms, ranging from highly standardised and general models that run in proprietary software packages to ad hoc hand-crafted simulations codes for very specific applications. Visualisation of the workings or results of a simulation is another highly valuable capability for simulation developers and practitioners. There are many different software libraries and methods available for creating a visualisation layer for simulations, and it is often a difficult and time-consuming process to assemble a toolkit of these libraries and other resources that best suits a particular simulation model. We present here a break-down of the main simulation paradigms, and discuss differing toolkits and approaches that different researchers have taken to tackle coupled simulation and visualisation in each paradigm

Enhancing Energy Production with Exascale HPC Methods

High Performance Computing (HPC) resources have become the key actor for achieving more ambitious challenges in many disciplines. In this step beyond, an explosion on the available parallelism and the use of special purpose processors are crucial. With such a goal, the HPC4E project applies new exascale HPC techniques to energy industry simulations, customizing them if necessary, and going beyond the state-of-the-art in the required HPC exascale simulations for different energy sources. In this paper, a general overview of these methods is presented as well as some specific preliminary results.The research leading to these results has received funding from the European Union's Horizon 2020 Programme (2014-2020) under the HPC4E Project (www.hpc4e.eu), grant agreement n° 689772, the Spanish Ministry of Economy and Competitiveness under the CODEC2 project (TIN2015-63562-R), and from the Brazilian Ministry of Science, Technology and Innovation through Rede Nacional de Pesquisa (RNP). Computer time on Endeavour cluster is provided by the Intel Corporation, which enabled us to obtain the presented experimental results in uncertainty quantification in seismic imagingPostprint (author's final draft

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). Quantum ESPRESSO stands for "opEn Source Package for Research in Electronic Structure, Simulation, and Optimization". It is freely available to researchers around the world under the terms of the GNU General Public License. Quantum ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively-parallel architectures, and a great effort being devoted to user friendliness. Quantum ESPRESSO is evolving towards a distribution of independent and inter-operable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.Comment: 36 pages, 5 figures, resubmitted to J.Phys.: Condens. Matte

Exploiting hybrid parallelism in the kinematic analysis of multibody systems based on group equations

Computational kinematics is a fundamental tool for the design, simulation, control, optimization and dynamic analysis of multibody systems. The analysis of complex multibody systems and the need for real time solutions requires the development of kinematic and dynamic formulations that reduces computational cost, the selection and efficient use of the most appropriated solvers and the exploiting of all the computer resources using parallel computing techniques. The topological approach based on group equations and natural coordinates reduces the computation time in comparison with well-known global formulations and enables the use of parallelism techniques which can be applied at different levels: simultaneous solution of equations, use of multithreading routines, or a combination of both. This paper studies and compares these topological formulation and parallel techniques to ascertain which combination performs better in two applications. The first application uses dedicated systems for the real time control of small multibody systems, defined by a few number of equations and small linear systems, so shared-memory parallelism in combination with linear algebra routines is analyzed in a small multicore and in Raspberry Pi. The control of a Stewart platform is used as a case study. The second application studies large multibody systems in which the kinematic analysis must be performed several times during the design of multibody systems. A simulator which allows us to control the formulation, the solver, the parallel techniques and size of the problem has been developed and tested in more powerful computational systems with larger multicores and GPU.This work was supported by the Spanish MINECO, as well as European Commission FEDER funds, under grant TIN2015-66972-C5-3-