Quantum ESPRESSO: One Further Step toward the Exascale

We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

The impact of the inner structure and thermal history of planets on their observable features, such as luminosity or magnetic field, crucially depends on the poorly known heat and charge transport properties of their internal layers. The thermal and electric conductivities of different phases of water (liquid, solid, and super-ionic) occurring in the interior of ice giant planets, such as Uranus or Neptune, are evaluated from equilibrium ab initio molecular dynamics, leveraging recent progresses in the theory and data analysis of transport in extended systems. The implications of our findings on the evolution models of the ice giants are briefly discussed

Evidence for positive selection in the gene fruitless in Anastrepha fruit flies

<p>Abstract</p> <p>Background</p> <p>Many genes involved in the sex determining cascade have indicated signals of positive selection and rapid evolution across different species. Even though <it>fruitless </it>is an important gene involved mostly in several aspects of male courtship behavior, the few studies so far have explained its high rates of evolution by relaxed selective constraints. This would indicate that a large portion of this gene has evolved neutrally, contrary to what has been observed for other genes in the sex cascade.</p> <p>Results</p> <p>Here we test whether the <it>fruitless </it>gene has evolved neutrally or under positive selection in species of <it>Anastrepha </it>(Tephritidae: Diptera) using two different approaches, a long-term evolutionary analysis and a populational genetic data analysis. The first analysis was performed by using sequences of three species of <it>Anastrepha </it>and sequences from several species of <it>Drosophila </it>using the ratio of nonsynonymous to synonymous rates of evolution in PAML, which revealed that the <it>fru </it>region here studied has evolved by positive selection. Using Bayes Empirical Bayes we estimated that 16 sites located in the connecting region of the <it>fruitless </it>gene were evolving under positive selection. We also investigated for signs of this positive selection using populational data from 50 specimens from three species of <it>Anastrepha </it>from different localities in Brazil. The use of standard tests of selection and a new test that compares patterns of differential survival between synonymous and nonsynonymous in evolutionary time also provide evidence of positive selection across species and of a selective sweep for one of the species investigated.</p> <p>Conclusions</p> <p>Our data indicate that the high diversification of <it>fru </it>connecting region in <it>Anastrepha </it>flies is due at least in part to positive selection, not merely as a consequence of relaxed selective constraint. These conclusions are based not only on the comparison of distantly related taxa that show long-term divergence time, but also on recently diverged lineages and suggest that episodes of adaptive evolution in <it>fru </it>may be related to sexual selection and/or conflict related to its involvement in male courtship behavior.</p

A gestural repertoire of 1-2year old human children : in search of the ape gestures

This project was made possible with the generous financial help of the Baverstock Bequest to the Psychology and Neuroscience Department at the University of St Andrews.When we compare human gestures to those of other apes, it looks at first like there is nothing much to compare at all. In adult humans, gestures are thought to be a window into the thought processes accompanying language, and sign languages are equal to spoken language with all of its features. While some research firmly emphasises the difference between human gestures and those of other apes, the question about whether there are any commonalities has rarely been investigated, and is mostly confined to pointing gestures. The gestural repertoires of nonhuman ape species have been carefully studied and described with regard to their form and function – but similar approaches are much rarer in the study of human gestures. This paper applies the methodology commonly used in the study of nonhuman ape gestures to the gestural communication of human children in their second year of life. We recorded (n=13) children’s gestures in a natural setting with peers and caregivers in Germany and Uganda. Children employed 52 distinct gestures, 46 (89%) of which are present in the chimpanzee repertoire. Like chimpanzees, they used them both singly, and in sequences; and employed individual gestures flexibly towards different goals.Publisher PDFPeer reviewe

Deciphering time measurement: The role of circadian 'clock' genes and formal experimentation in insect photoperiodism

This review examines possible role(s) of circadian 'clock' genes in insect photoperiodism against a background of many decades of formal experimentation and model building. Since ovarian diapause in the genetic model organism Drosophila melanogaster has proved to be weak and variable, recent attention has been directed to species with more robust photoperiodic responses. However, no obvious consensus on the problem of time measurement in insect photoperiodism has yet to emerge and a variety of mechanisms are indicated. In some species, expression patterns of clock genes and formal experiments based on the canonical properties of the circadian system have suggested that a damped oscillator version of Pittendrigh's external coincidence model is appropriate to explain the measurement of seasonal changes in night length. In other species extreme dampening of constituent oscillators may give rise to apparently hourglass-like photoperiodic responses, and in still others there is evidence for dual oscillator (dawn and dusk) photoperiodic mechanisms of the internal coincidence type. Although the exact role of circadian rhythmicity and of clock genes in photoperiodism is yet to be settled, Banning's general hypothesis (Bunning, 1936) remains the most persuasive unifying principle. Observed differences between photoperiodic clocks may be reflections of underlying differences in the clock genes in their circadian feedback loops. (C) 2011 Published by Elsevier Ltd

People with mental illness can tackle tobacco

Objective: To evaluate a smoking reduction and cessation intervention tailored for people with significant disability associated with mental illness. Method: The intervention was a 10 week group programme, which tailored smoking cessation interventions to the needs of people living with mental illness. It was facilitated by mental health workers and peer workers and was promoted through mental health services, general practitioners and the Quitline phone service. Participants were people living with mental illness who had asked for help to quit or reduce their tobacco use. Participants were interviewed before starting the course, twice during the course and at 3, 6 and 12 months post course completion. Results: Overall, 226 people expressed interest, 183 attended at least one session of the course and 105 attended at least 10 sessions. Of the 183 participants, 79.8% reported they did not smoke for at least 24 hours, with 30.6% stopping for at least 30 days. At the 12 month follow up 16.6% of participants reported they were not smoking. Of the 105 participants who attended at least 10 sessions of the course, 85.7% reported they did not smoke for at least 24 hours and 37.1% stopping for at least 30 days. At 12 month follow up 21.3% reported they were not smoking. Cigarettes smoked per day declined among those who did not quit, and was still significantly lower after 12 months. Motivation to try to quit was high among those still smoking at 12 months, with 83.9% wanting to try again to quit. Conclusions: This programme has shown many people with significant disability associated with mental illness are motivated to attend a smoking reduction and cessation group programme. A programme tailored to meet the specific needs of this group can be effective in helping many to quit or reduce their tobacco use.Maxie Ashton, Caroline L. Miller, Jacqueline A. Bowden, Sue Bertoss

Contributo teorico-sperimentale sui sistemi di trasporto pneumatico ad alto rapporto di miscela

Preliminarmente vengono esaminati i componenti essenziali e la costruzione di un trasportatore a spinta pneumatica sperimentale, gi\ue0 realizzato presso il Dipartimento di Energetica dell'Universit\ue0 degli Studi di Trieste, con ampie caratteristiche di flessibilit\ue0 operativa. Successivamente, segue un'analisi teorica del fenomeno che regola la spinta propulsiva del materiale estendendola alla caratterizzazione dei principali parametri funzionali significativi nel proporzionamento di questo tipo di impianti. L'impianto pilota \ue8 stato dotato di un sofisticato sistema di rilevamento delle grandezze oggetto dell'indagine ed interconnesso con un sistema di acquisizione dati che consente di seguire in tempo reale e memorizzare l'evolversi dei fenomeni alla base del funzionamento. Vengono infine presentati i primi risultati sperimentali applicativi di specifiche indagini sui componenti

Primi rilievi sperimentali su un impianto di trasporto pneumatico a spinta

Dopo una breve descrizione dell'impianto sperimentale di trasporto a spinta pneumatica realizzato presso il Dipartimento di Energetica dell'Universit\ue0 di Trieste, e aver definito le equazioni generali del moto, viene illustrato il sistema di acquisizione dati e la relativa componentistica utilizzata per i rilievi sperimentali. Sono inoltre presentati i primi rilievi sperimentali ottenuti in questa fase al fine di verificare il comportamento di tutto il sistema di rilevamento, acquisizione, registrazione ed elaborazione dati e confrontarli con i risultati ottenibili dall'elaborazione teorica

Anbaufaktoren beeinflussen Fusarien und Mykotoxine in Schweizer Gerste

Die Analyse von 440 Gerstenproben aus den Jahren 2013 und 2014 und der dazugehörigen agronomischen Daten (Sorte, Bodenbearbeitung, Fruchtfolge etc.) ergab, dass das Vorkommen des Pilzes Fusarium graminearum und des Mykotoxins Deoxynivalenol in Gerste durch verschiedene Anbaufaktoren beeinflusst wird. Nicht nur Einzelfaktoren, sondern die Kombination aus verschiedenen Faktoren, z. B. Vorfrucht und Bodenbearbeitung, müssen berücksichtigt werden, um das Befallsrisiko zu reduzieren. Daher sollte stets das gesamte Produktionssystem untersucht werden, um Einflussfaktoren zu erkennen. Dabei ist nicht die Art des Anbausystems (biologisch, extensiv, gemäss ökologischem Leistungsnachweis ÖLN) entscheidend, sondern die Unterschiede innerhalb der Anbausysteme. Den stärksten befallsfördernden Effekt zeigte die Vorfurcht Mais. Die Kombination mit anderen Faktoren, wie reduzierter Bodenbearbeitung oder dem Anbau von Mais in zwei aufeinanderfolgenden Jahren, verstärkten diesen Effekt. Es zeigte sich zudem, dass Sommergerste im Vergleich zu Wintergerste weniger stark befallen war. In Proben, die ohne Fungizide und Wachstumsregulatoren oder mit verhaltener Stickstoffdüngung angebaut wurden, waren Befall und Mykotoxinkonzentrationen geringer

Aboriginal card gamblers and non-card gamblers: do they differ?

Many Indigenous populations engage in traditional gambling games, but little is known about their contemporary usage or the characteristics of people who participate. This paper presents the first quantitative study of traditional Indigenous Australian card gambling. The aim of this research was to compare Indigenous Australian card gamblers with non-card gamblers in terms of socio-demographic characteristics, gambling behaviour and motivations, gambling cognitions, gambling consequences, substance use while gambling and problem gambling severity. A gambling survey was conducted at Indigenous festivals, in several communities and online. Within a sample of 1001 gamblers, 414 people had gambled on traditional card games in the previous 12 months. Many card gamblers commenced gambling while young, were highly involved in both cards and commercial gambling and gambled because most of their family and friends also gamble. An important difference revealed here is that card gamblers gamble on more forms of commercial gambling than non-card gamblers. Gambling appears as a deep-seated habit in some participants\u27 lives and although the proportion classified as problem gamblers is high in this sample the card gamblers held more realistic cognitions about chances of winning than did the non-card gamblers