HPC User Site Census: Chemistry Applications

November 25, 2019|Addison Snell, Christopher G. Willard Ph.D., Laura Segervall

EXECUTIVE SUMMARY

Intersect360 Research surveyed the High Performance Computing (HPC) user community to complete its eleventh Site Census study. The study is a look at their
current computer system installations, storage systems, networks, middleware, and application software supporting these computer installations.

This report provides a detailed examination of the chemistry applications installed at a sample of High Performance Computing (HPC) user sites. Our goal
in this analysis is to provide an overview of the chemistry applications space, including the breadth of applications and those that are most commonly
used.

Our Site Census survey results can be found in many reports, including the following:

HPC System Configurations and Technologies
HPC System Vendors Installed
HPC Storage Configurations and Technologies
HPC Storage Vendors Installed
HPC Networking Technologies
HPC Processing Technologies (Including Accelerators)
HPC Operating System Installations
HPC Middleware and Tool Installations
HPC Application Installations (segmented into application domains):
- Biosciences
- Business: Business intelligence, analytics, pattern recognition, ERP, CRM, security, complex event processing, general business
- Chemistry
- Computational Fluid Dynamics (CFD)
- Engineering: Structural analysis, electronic design automation (EDA), general engineering
- Finance and economics
- Geophysics
- Physics
- Scientific research
- Visualization and image analysis
- Weather modeling, climate modeling, environment modeling

Chemistry applications are used in a wide variety of vertical markets to model or simulate chemical processes. These applications occur in various fields
of research and industry.

With its breadth of applicability, chemistry is the most-cited application domain in our most recent Site Census survey analysis, with 645 (26.2%) of the
2,466 mentions. (See Figure 1.) Counting only those respondents who named specific applications, chemistry accounted for 631 (28.0%) of the 2,256 mentions.
The top ten chemistry applications account for about three-quarters of total mentions; nine of the top ten are open-source applications.

TABLE OF CONTENTS

INTRODUCTION

Methodology

Total Responses

Table 1: HPC User Site Census Responses for Application Analysis

HPC APPLICATION USAGE: CHEMISTRY

Figure 1: HPC User Site Census Applications by Domain

Figure 2: Source of Chemistry Applications (Open-Source, In-House, ISV) by Economic Sector

Figure 3: Named Chemistry Applications in HPC User Site Census Survey

Table 2: Named Chemistry Applications in HPC User Site Census Survey

INTERSECT360 RESEARCH ANALYSIS

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