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Y. S. Li M. C. Wrinn J. M. Newsam M. P. Sears 《Journal of computational chemistry》1995,16(2):226-234
We describe the implementation of the mesh-based first-principles density functional code DMol on nCUBE 2 parallel computers. The numerical mesh nature of DMol makes it naturally suited for a massively parallel computational environment. Our parallelization strategy consists of a domain decomposition of mesh points. This evenly distributes mesh points to all available processors and leads to a substantial computational speedup with limited communication overhead and good node balancing. To achieve better performance and circumvent memory storage limitations, the torus wrap method is used to distribute both the Hamiltonian and overlap matrices, and a parallel matrix diagonalization routine is employed to calculate eigenvalues and eigenvectors. Benchmark calculations on a 128-node nCUBE 2 are presented. © 1995 by John Wiley & Sons, Inc. 相似文献
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Alves GA Amato S Anjos JC Appel JA Astorga J Bracker SB Cremaldi LM Dagenhart WD Darling CL Dixon RL Errede D Fenker HC Gay C Green DR Jedicke R Karchin PE Kennedy C Kwan S Lueking LH de Mello Neto JR Metheny J Milburn RH de Miranda JM da Motta Filho H Napier A Passmore D Rafatian A dos Reis AC Ross WR Santoro AF Sheaff M Souza MH Spalding WJ Stoughton C Streetman ME Summers DJ Takach SF Wallace A Wu Z 《Physical review letters》1996,77(12):2392-2395
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LL Handley R Azcón Ruiz Lozano JM CM Scrimgeour 《Rapid communications in mass spectrometry : RCM》1999,13(13):1320-1324
It has long been evident that plant (15)N chiefly reflects the processes which fractionate (15)N/(14)N rather than the (15)N of plant N source(s). It has emerged recently that one of the most important fractionating processes contributing to the whole plant (15)N is the presence/absence, type or species of mycorrhiza, especially when interacting with nutrient deficiency. Ecto- and ericoid mycorrhizas are frequently associated with (15)N-depleted foliar (15)N, commonly as low as -12 per thousand. As shown by the present study, plants having no mycorrhiza, or those infected with various species of arbuscular mycorrhiza (AM)-forming fungi, interact with varying concentrations of soil nitrogen [N] and moisture to enrich plant (15)N by as much as 3.5 per thousand. Hence the lack of a mycorrhiza, or variation in the species of AM-forming fungal associations, can account for about 25% of the usually reported variations of foliar (15)N found in field situations and do so by (15)N enrichment rather than depletion. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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Error growth in the numerical integration of periodic orbits by multistep methods, with application to reversible systems 总被引:4,自引:0,他引:4
We study the growth with time of (the coefficients of the asymptoticexpansion of) the error in the numerical integration with linearmultistep methods of periodic solutions of systems of ordinarydifferential equations. Particular attention is devoted to reversiblesystems. It turns out that symmetric linear multistep methodscannot be recommended in spite of the fact that they mimic thereversibility of the true flow. For reversible second-ordersystems, linear multistep methods without parasitic double rootsare useful. 相似文献
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We describe a simple method to measure the top quark mass in the
channel that may be useful in Run II of D? detector. The method is validated by applying it to the Run Ib eμ data. 相似文献