Cloud based access to commercial computational chemistry codes

This result of this Fortissimo experiment is a demonstration of the cost-effectiveness of simulating the behaviour of new compounds through the use of cloud-based-HPC simulation. This is relevant to the chemical-engineering sector. There is a clear industrial demand for faster, predictive computational chemistry simulations. Modelling is a proven powerful tool in chemistry research, providing key information for the design of new chemicals and materials. The software for modelling large-scale molecular systems has applications in sectors such as electronics (including semiconductors and other electric elements), organic chemistry and other areas of chemistry (fluids and polymers for foods, paints, home and personal care formulations, dyes, adhesives, petrochemistry, etc.) and materials design (such as alloys and ceramics for aerospace and automotive industry). The benefits associated with using an HPC cloud are apparent, with clearly reduced hardware and software costs. A cloud-based HPC setup allows industrial end-users easily to scale up simulations and reach molecular system sizes that would have demanded far too long computation times with their in-house resources. In a traditional, non-cloud setup, this would have required an important investment in new hardware and software licences, as well as the manpower required to set up and maintain the software. For example, a low-end computing cluster can easily have a total cost of ownership (hardware, maintenance, power etc.) of around €60,000 per year and a commercial licence for a typical materials modelling package can well exceed €80,000 per year. On the other hand, commercial HPC providers charge around 2,500 EUR/year for the usage of 8 cores, clearly a more cost-efficient option. In general, end-users of cloud services avoid hardware licences and hardware maintenance and upgrade costs, and have reduced up-front software licence costs.