HPC Software Survey: Primary Applications— Chemistry


Intersect360 Research surveyed the High Performance Computing (HPC) user community on their software usage for HPC. The complete study analyzes users’ current operating systems, middleware, developer tools, and primary applications across 11 different application domains, including:

  • the overall mix of in-house, open-source, and commercial software
  • the mix of public cloud versus on-premises computing, by application
  • scalability and performance on various processing elements, by application domain
  • the overall adoption of machine learning.

Our goal in this analysis is to provide an in-depth analysis of HPC software trends. Intersect360 Research surveyed members of the HPC user community worldwide across industry, government, and academia.  The survey was conducted in the fourth quarter of 2021 and received responses from 238 qualified sites, yielding tens of thousands of data points for analysis with respect to HPC software.

Intersect360 Research defines HPC as the use of servers, clusters, and supercomputers—plus associated software, tools, components, storage, and services—for scientific, engineering, or analytical tasks that are particularly intensive in computation, memory usage, or data management. Intersect360 Research reports available in this HPC Technology Survey report series include the following segmentations:

  • Operating Systems and Middleware: including operating systems, HPC job management tools, workflow and workload management tools, and software for cluster management, monitoring, and provisioning
  • Compilers and Developer Tools: including languages, compilers, and programming environments for HPC software development
  • AI Adoption: including machine learning frameworks and current levels of organizational AI engagement
  • Primary Application Software: 11 distinct reports covering applications used, typical and maximum job scalability, affinity to cloud computing, and impressions of performance by processor type, for 11 application domains, as follows:
    • Primary Application Software—Biosciences: including pharmaceuticals, biochemistry, genomics, agricultural engineering, cryo-EM, etc.
    • Primary Application Software—Business Analytics
    • Primary Application Software—Chemistry
    • Primary Application Software—Computational Fluid Dynamics (CFD)
    • Primary Application Software—Engineering: including computer-aided engineering (CAE), finite element analysis (FEA), noise-vibration-harshness testing (NVH), materials science, etc.
    • Primary Application Software—Finance: including banking, trading, pricing, risk management and value-at-risk (VaR), econometric modeling, insurance, etc.
    • Primary Application Software—Geophysics: including seismic modeling, reservoir simulation, geology, etc.
    • Primary Application Software—Physics: including pharmaceuticals, biochemistry, genomics, agricultural engineering, cryo-EM, etc.
    • Primary Application Software—Scientific Research: including general fields of scientific inquiry not covered elsewhere
    • Primary Application Software—Visualization
    • Primary Application Software—Weather and Climate Modeling: including earth science and ocean modeling

This report provides a detailed examination of primary application software in chemistry. There were 104 users of chemistry applications in the survey, yielding 675 application mentions, for 6.5 application mentions per respondent, making it one of the most diverse areas recorded in this survey. Multiple application usage is common, with a wide range of different applications in use. The tenth-most common application (CHARMM) is still used by over one-third of those doing chemistry in the HPC sector. Intersect360 Research clients should carefully heed the data and insights in this report in planning their future developments for all HPC technologies and services.


EXECUTIVE SUMMARY                                                                                                                   2

TABLE OF CONTENTS                                                                                                                      4

INTRODUCTION                                                                                                                             6

Methodology                                                                                                                                 6

What Is HPC?                                                                                                                                 8

PRIMARY APPLICATION SOFTWARE: CHEMISTRY                                                                            9

Overview: Primary Applications                                                                                                      9

Figure 1: Percent of Respondents Reporting Primary Applications in Each Domain                                9

Figure 2: Proportion of Commercial, In-House, and Open-Source Software by Sector                         10

Figure 3: Proportion of Commercial, In-House, and Open-Source Software Across Survey Population, 2010 vs. Today          11

Primary Applications: Chemistry                                                                                                    12

Table 1: Primary Applications: Chemistry                                                                                         12

Job Scalability: Chemistry                                                                                                              13

Figure 4: Typical and Maximum Job Sizes: Chemistry                                                                          13

Table 2: Typical Job Scalability by Application                                                                                   14

Table 3: Maximum Job Scalability by Application                                                                               14

Cloud Affinity: Chemistry                                                                                                              15

Figure 5: Cloud Affinity: Chemistry                                                                                                 15

Table 4: Cloud Affinity by Application                                                                                             16

Processing Architecture Affinity: Chemistry                                                                                   16

Figure 6: Processor Architecture Affinity: Chemistry                                                                       17

CONCLUSIONS                                                                                                                              18

APPENDIX A: SURVEY DEMOGRAPHICS                                                                                         19

Figure A1: Economic Sector of Respondent Organization                                                                 19

Figure A2: Number of Employees for Respondent Site and Organization                                             19

Figure A3: Annual HPC Budget for Respondent Site and Organization                                               20

Figure A4: Role of Survey Respondent in Organization                                                                     20

Figure A5: HPC Software Purchasing Responsibility of Respondent                                                    21

APPENDIX B: CHEMISTRY: SELECTED QUALITATIVE COMMENTS                                                    22