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Supercomputers to study the effect of drugs by Artur García from the Barcelona Supercomputing Center

"Supercomputers can simulate the behavior of a new drug on a given receptor, without performing a multitude of real experiments".

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Artur García holds a PhD in physics and is a researcher at the Barcelona Supercomputing Center (BSC), where he leads the quantum computing group. He investigates the possibilities of creating computers based on quantum mechanics, called quantum computers.

"To do this, we design new algorithms, and program their operation in large simulations that we run on the BSC's supercomputers. These simulations allow us to improve the algorithms that will be used in the next generations of quantum computers."

What is quantum computing and how is it different from supercomputers?

Quantum computers could provide the technology for a new generation of processors capable of performing computational operations beyond the reach of today’s supercomputers. 

 

Their basic operation is radically different from that of a conventional computer. It differs both in the way it encodes information and in the way it processes it. 

 

For this we use quantum systems that have to be controlled with great precision, something technically very complex because these systems are very sensitive to any perturbation and only appear in very extreme conditions, for example, at very low temperatures. For their operation we also need a new family of algorithms that take full advantage of this new technology.

What impact can quantum computing have on society?

It is difficult to say since the main applications of a new technology are usually unexpected. Even so, given that they make it possible to study quantum systems with great precision -something in many cases beyond the reach of other computational methods-, it is expected to have a great impact on the study of systems on a microscopic scale but of great complexity. 

 

We will be able, for example, to better understand the behavior of new materials or compounds that can be used as drugs. 

 

In any case, it is one more step in the development of computational methods that have had such an impact on society in recent decades.

What are supercomputers currently used for and what role are they playing in the fight against Covid19?

Supercomputers are used in a multitude of applications. At BSC we have 3 very different departments studying their application in fields as diverse as the study of climate, the behavior of a protein or aerodynamic effects in a vehicle. They are very versatile tools that allow us to speed up the resolution of numerical problems thousands of times. 

 

In the particular case of Covid19 , the BSC has contributed to the analysis of the mobility of people related to the increase in the transmission of the virus, analyzing data from different sources. It has also worked on projects to predict the evolution of patients with the virus using Machine Learning tools.

500 of the fastest computers in the world use, at least partially, Linux. How important is open software for the development of supercomputers and why?

It is very important, and it has a big impact on the field of supercomputing. 

 

It is a field full of machine-specific requirements that need to be tuned to maximize performance. 

 

In a closed environment, these adjustments are more complex as they depend on the development that can be done by specific software vendors. When using open software such as Linux, that development is passed on to a community that then shares its solutions.

How important is the sovereignty and ownership of technology and data for economic development?

Leading-edge technologies end up having a strategic relevance for many sectors. For example, European car manufacturers use high-performance chips to expand the capabilities of their vehicles and rely on non-European manufacturers to complete their products. 

 

This dependence can be used as an element of pressure between strategic competitors. To eliminate it, it is necessary to have the capability to fully complete the development of the entire technology, from initial design to manufacturing.

What is Risc-V and what impact can it have on the future of computing?

In the direction just discussed, the first step of processor development can be reduced by using open specifications of the instruction set to be executed. 

 

RISC-V is an open hardware standard that allows access to processors with non-proprietary technology, which on the one hand increases their compatibility and on the other reduces costs. It can play an important role as long as it is widely adopted, and facilitates the emergence of new processors that provide independence from large microprocessor manufacturers. In the case of BSC, there is a clear commitment to this technology.

Is there a global race to build the fastest computer in the world and why?

Yes, having supercomputers among the fastest in the world has an important strategic role and in recent years we have seen interesting moves from new players in the world of supercomputing, especially from China.

 

Increasingly powerful supercomputers make it possible to study more complex problems in greater detail. They are an indispensable tool in many essential research fields, as well as participating in the development of new technologies. Therefore, owning more powerful computers allows access to new areas of basic knowledge and increases the industrial capacity of those who own them.

How will the development of quantum computers and supercomputers impact our personal computers?

Studies carried out with the help of supercomputers have a constant effect on the technological development of a country. The design of industrial processes can be optimized using simulations, instead of preparing expensive prototypes, or we can simulate the behavior of a new drug in a given receptor, without performing a multitude of real experiments. 

 

Supercomputing tools are also used at BSC to improve the design of the new generation of European microprocessors, which may have an impact on the next generations of processors.

 

The case of quantum computing may represent a qualitative leap in computing power, but always in the same direction: providing new computational tools to continue to access more detailed solutions to complex problems in a multitude of fields and applications.