Parallel applications

An overarching principle of great importance in retrosynthetic analysis is the concurrent use of as many of these independent strategies as possible. Such parallel application of several... 

The validation of calibration with CRMs is commonly performed by parallel application of independent methods, for details see below. 

A parallel application of (5.1) gives rise to the pair of equations... 

The long lifetimes of geotextiles are shared with a parallel application of plastics underground as impermeable linings to seal canals, reservoirs, tunnels, and, most critical of all, the storage of liquid waste. Generally made from HDPE or PVC, these polymer... 

As a practical matter in the food industry, total amino acid analysis is achieved by the parallel application of several techniques. Then the overall amino acid profile is achieved as a retrospective composite of the results from these techniques. The general acid hydrolysis mentioned earlier yields acceptable results for most of the amino acids. Recoveries for serine, threonine, valine, leucine, and isoleucine tend to be a bit low (85-95%) but are usually tolerable. Glutamine and glutamic acid are determined together as Glx. Similarly, asparagine and aspartic acid are codetermined as Asx. 

Harmonic filters are broadly classified into passive and active filters. Passive filters, as the name implies, use passive components such as resistors, inductors, and capacitors. A combination of passive components is tuned to the harmonic frequency that is to be filtered. Figure 4.22 is a typical series-tuned filter. Here the values of the inductor and the capacitor are chosen to present a low impedance to the harmonic frequency that is to be filtered out. Due to the lower impedance of the filter in comparison to the impedance of the source, the harmonic frequency current will circulate between the load and the filter. This keeps the harmonic current of the desired frequency away from the source and other loads in the power system. If other harmonic frequencies are to be filtered out, additional tuned filters are applied in parallel. Applications such as arc furnaces require multiple harmonic filters, as they generate large quantities of harmonic currents at several frequencies. 

Kendall, R.A., E. Apra, D.E. Bemholdt, E.J. Bylaska, M. Dupuis, G.I. Fann, R.J. Harrison, J. Ju, J.A. Nichols, J. Nieplocha, T.P. Straatsma, T.L. Windus, and A.T. Wong. 2000. High performance computational chemistry An overview of NWChem a distributed parallel application. Computer Phys. Comm. 128 260-283. 

Importantly, each of the different VS methods used here identified one or two distinct hits that were not detected by the other methods. These findings illustrate that parallel application of different types of VS methods typically increases the probability of success. This is due to the fact that the performance of VS methods is often influenced by compound class-specific features. 

Distributed Automated Docking of Flexible Ligands to Proteins Parallel Applications of AutoDock 2.4. 

Battery toxicity testing The parallel application of a range of different toxicity... 

Substructure searching is often used in drug design and needs no further clarification. Similarity searching is also a very well known technique described in more detail elsewhere [52], We usually use M ACCS keys, Unity fingerprints, CATS descriptors, and feature trees for similarity searching [53], Each technique has its own strengths and weaknesses, so we favor parallel application of two or three of them. 

Based upon a market authorization in one member state, applications of the same dossier are lodged with the authorities of other member states. The second country s abbreviated evaluation will be mainly based upon the assessment report by the flrst authority and on the expert reports on the main sections of the dossier. If the applicant choses to make parallel applications in several member states, rather than waiting for approval in the first country, one country will be appointed as rapporteur. The other countries await the assessment... 

G. M. Morris, D. S. Goodsell, R. Huey, A. J. Olsen, Distributed automated docking of flexible ligands to proteins parallel applications of AutoDock 2.4. 

Usually the start-up cost is large compared to the transfer cost for a single data unit, and both costs increase sharply (order of magnitude) for each level in the memory hierarchy. Because parallel computers have more levels than sequential ones, these transfer costs are significantly more intrusive on parallel computers and are evident in the performance of parallel applications. 

As an example, we describe the parallel computation of two-electron repulsion integrals over Gaussian basis functions. These integrals are usually computed over shell blocks of integrals to make optimal reuse of intermediate quantities, where the computation of each shell block is totally independent from that of other shell blocks.2 -34 jhis is an example of an embarrassingly parallel application. The four nested loops that exist in this algorithm are ... 

The efficiency of the parallel application allowed the determination of lower collision energy cross sections by recalculating the bound sector eigen-... 

Load Balance A measure of how closely parallel tasks come to completing at the same time. A parallel application is load-balanced if all processes finish useful work or terminate at the same time,... 

The HPC market is very volatile and sometimes changes overnight. Thus some of the information presented here may be dated by the time of publication, and it would be prudent to contact the particular MPP vendor directly for clarification of specific software/hardware attributes of interest. If we neglected a favorite parallel application, tool, or vendor, it is not because of unawareness or dislike. Rather, we are displaying trends that in our view will most likely affect computational chemistry use and development on MPPs. Finally, we eschew discussion of relative costs of various MPPs the relevant vendor should be contacted to obtain this information for a site-specific quote. 

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