Computational Needs and Resources in Crystallography Proceedings of a Symposium, Albuquerque, New Mexico, April 8, 1972. (1973) / Chapter Skim
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Introductory Remarks: Walter C. Hamilton
Introductory Remarks: Walter C. Hamilton
Pages 9-16
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From page 9... ...
The purpose of this symposium is to obtain a spectrum of opinion of crystallographers on such questions relating to their computing as whether their needs are presently being met, whether developments in hardware, software, and remote terminals are going to change radically the pattern of crystallographic computing, and whether centralized crystallographic computing facilities may play a role. To provide background for the symposium, a questionnaire (see Appendix 1)
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PDF-10, UNIVAC ll08, and XDS Sigma series also have fair representation. Table 1 Computers Used By Crystallographers Manufacturer Number in use Percentage by respondents to of total number questionnaire reported IBM 92*
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TABLE 2 Computer Usage by Crystallographers Other Than in Single-Crystal Structure Determination Methods research and program development Liquid diffraction: Amorphous radial distribution functions Powder diffraction: Phase and mineral identification Electron microscopy Optical and geometrical crystallography Electron spectra for chemical analysis (ESCA) of solids Thermodynamics of solids Small angle diffraction Membrane structure analysis Diffuse scattering Magnetic studies Anomalous transmission Interferometry On-line control of experiments and displays Supervision and management 11
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Thus, my estimate of the total amount of money spent in the USA on crystallographic computing is about $10 M per year. The $400 000 reported in direct government grants to individual scientists is illuminating.
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TABLE 3 Annual Computing Costs in Crystallographic Laboratories Estimated Cost Range in 1000 $ Number of Respondents Percentage of Respondents 0-5 41 29 5-10 20 14 10-15 13 9 15-20 10 7 20-30 13 9 30-40 11 8 40-50 9 7 >50 8 6 Don't know 16 11 Mean cost: $18 000 Total for responding laboratories: $2.4 M Direct support through research grants: $0.4 M Other direct computing charges: $0.1 M Although crystallographers are becoming more knowledgeable concerning their costs for carrying out crystal structure determination, estimates (see Table 4) are still hard to come by, as witnessed by the following responses: "Estimate is probably +100%." "It depends on the size and method." "We don't have enough statistics to know." Nevertheless, the mean value of $5400 seems reasonable to me and provides confirmation of my estimated total by the following argument.
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This increase in computer usage does not necessarily imply a 100% increase in computing dollars, for the cost per unit calculation has been steadily dropping. What Experiences Have People Had With Sharing of Information and Facilities?
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CHEM. 600 400 200 1949 1969 Figure 2 Growth in Annual Number of Papers Published Reporting Crystal Structure Determinations 15
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Under Explanation of Other Computing: "Debugging newly obtained programs and adaptation to our computers; coping with frequent changes in computer hardware; poor service relationships with the university computer center, especially sheer red tape." Under Limitations on Computing: "But these limitations are primarily imposed by security, budgetary and supervisory restraints or constraints; secondarily by the Byzantine complexity of non-scientific non-mathematical, clerical problems of getting on and off the blanketyblank computer." This background information sets' the stage for the prepared papers and discussions that follow. TABLE 5 Estimated Increase in Computer Use Numbers of responses in various categories by 1977 by 1982 0% 23 22 0-257o 28 9 25-507.
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