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Designing Surface Charge Patterns for Shape Control of Deformable Nanoparticles [article]

Nicholas E. Brunk and JCS Kadupitiya and Vikram Jadhao
2020 arXiv   pre-print
response to changes in patterns and ionic strength, transforming into capsules, hemispheres, variably-dimpled bowls, and polyhedra.  ...  Using simulations, we show that hollow, deformable patchy NPs tailored with surface charge patterns such as Janus patches, stripes, and polyhedrally-distributed patches differently adapt their shape in  ...  Our simulations showed that NPs with Janus patches, stripes, and polyhedrally-distributed patches adapt their shape in response to pattern tuning, transforming into different structures including spherocylinders  ... 
arXiv:2007.05203v1 fatcat:i7ch3dprrrbibkwjx33jky67lm

Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives

Janus J. Eriksen
2016 Molecular Physics  
accelerated codes (using a single multi-core CPU host node in conjunction with six GPUs) are found to be capable of reducing the total time-to-solution by at least an order of magnitude over optimized, OpenMP-threaded  ...  On the basis of these results, it may be argued that the use of a combination of OpenMP and OpenACC compiler directives-as long as the complete fitting coefficients, integrals, CCSD amplitudes, etc., fit  ...  Eq. (2.2.1)) outer loops into one large, composite outer loop with loop cycles of identical weight.  ... 
doi:10.1080/00268976.2016.1271155 fatcat:xjikupqqengx5jr5mu2dj74twu

Report of the Workshop on Program Synthesis for Scientific Computing [article]

Hal Finkel, Ignacio Laguna
2021 arXiv   pre-print
Integrating sophisticated example-and type-driven program synthesis and automated program-repair techniques into modern development environments remains an ongoing challenge. IDE Integration.  ...  In order to be truly helpful, automated tools need to be integrated into the iterative and uncertain scientific discovery process.  ... 
arXiv:2102.01687v1 fatcat:vaq33ohgq5aczmiq5rci5hbpdi

Efficient CFD code implementation for the ARM-based Mont-Blanc architecture

G. Oyarzun, R. Borrell, A. Gorobets, F. Mantovani, A. Oliva
2018 Future generations computer systems  
An architecture-specific heterogeneous multilevel MPI+OpenMP+OpenCL implementation of such kernels is proposed.  ...  Consequently the mesh M, is decomposed into P non-overlapping subdomains M 0 , . . . , M P−1 .  ...  He spent most of his scientific career in computational physics, computer architecture and high-performance computing, contributing to the Janus, QPACE and QPACE2 projects.  ... 
doi:10.1016/j.future.2017.09.029 fatcat:rw7x7remm5e55l6uyrkxiwbhgy

Competition of Core-Shell and Janus Morphology in Alloy Nanoparticles: Insights From a Phase-Field Model [article]

Pankaj P, Saswata Bhattacharya, Subhradeep Chatterjee
2021 arXiv   pre-print
It initiates with the formation of compositionally modulated rings as a result of surface-directed SD and eventually develops into core-shell or Janus structures due to coarsening/breakdown of the rings  ...  Bimetallic nanoparticles (BNPs) exhibit diverse morphologies such as core-shell, Janus, onion-like, quasi-Janus, and homogeneous structures.  ...  Janus.  ... 
arXiv:2105.09531v1 fatcat:3lieyz2zf5fsjneldpdlgoqaum

Recent developments in the PySCF program package [article]

Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao (+34 others)
2020 arXiv   pre-print
Each MPI process contains 32 OpenMP threads and the speedup is compared to the single-node calculation with 32 OpenMP threads.  ...  into PYSCF.  ... 
arXiv:2002.12531v1 fatcat:gkup57qilnc5xkbeidcunhvdja

A versatile marine modelling tool applied to arctic, temperate and tropical waters

Janus Larsen, Christian Mohn, Ane Pastor, Marie Maar, Geir Ottersen
2020 PLoS ONE  
Author Contributions Conceptualization: Janus Larsen, Christian Mohn, Ane Pastor, Marie Maar.  ...  Here, the main computational effort goes into solving a system of linear equations using the preconditioned conjugate gradient method, a problem that is not well suited for OpenMP parallelization.  ...  The framework is open source, implemented in standard c++ and parallelized with openMP.  ... 
doi:10.1371/journal.pone.0231193 pmid:32275678 fatcat:5lglge5yyretrfbtdsqjdvvcyu

Mesoscopic simulations of anisotropic chemically-powered nanomotors [article]

Pierre de Buyl
2018 arXiv   pre-print
Chemically powered self-propelled colloids generate a motor force by converting locally a source of energy into directed motion, a process that has been explored both in experiments and in computational  ...  It has also been used since for bead models, such as for the Janus particle [34] .  ...  The catalytic C beads activate the conversion of fuel into product and the non-catalytic N beads are chemically inert.  ... 
arXiv:1802.03264v2 fatcat:pxwu3i5gkrcvvffv3hd3efq3lu

JAUMIN: a programming framework for large-scale numerical simulation on unstructured meshes

Qingkai Liu, Zeyao Mo, Aiqing Zhang, Zhang Yang
2019 CCF Transactions on High Performance Computing  
The parallel programming implementations are integrated into the framework.  ...  Especially, these two layers can be integrated into a programming framework with well defined object-oriented programming interfaces.  ... 
doi:10.1007/s42514-019-00001-z fatcat:eqsqtsicp5efranlodrempqxdu

GPU Acceleration of Large-Scale Full-Frequency GW Calculations [article]

Victor Wen-zhe Yu, Marco Govoni
2022 arXiv   pre-print
However, a discussion of the performance portability and how it may be achieved by translating CUDA Fortran into OpenMP directives 102 goes beyond the scope of this manuscript.  ...  The processes are divided into two images. Each image is divided into two pools, each of which is further divided into two band groups.  ... 
arXiv:2203.05623v1 fatcat:eaohmys45bc6zdcfpbhay6z3vu

Domain engineering and generic programming for parallel scientific computing [article]

Jens Gerlach, Technische Universität Berlin, Technische Universität Berlin, Stefan Jähnichen
2002
Die Benutzung von C++-Templates bei der Implementierung von Janus macht es sehr einfach, nutzerdefinierte Datentypen in die Komponenten von Janus zu integrieren, ohne dass dabei die Effizienz leidet.  ...  Ein weiterer Vorteil von Janus ist, dass es sehr einfach mit bereits existierenden Softwarepaketen kooperieren kann.  ...  In the paper [42] , it has been described how OpenMP can be integrated into Janus. As indicated in Figure 6 .1, local components of Janus have been enhanced by OpenMP directives.  ... 
doi:10.14279/depositonce-447 fatcat:jundbljhajchrjx2lbn4ndii24

Chaos and variance in galaxy formation

B W Keller, J W Wadsley, L Wang, J M D Kruijssen
2018 Monthly notices of the Royal Astronomical Society  
This paper introduces a new integration scheme, JANUS, a highorder leap-frog integrator operating on 64-bit integers.  ...  Monte-Carlo integrators) will have a source of stochasticity in that RNG.  ... 
doi:10.1093/mnras/sty2859 fatcat:zqulcxhtwzfrxowsk6hd4nk3qu

OpenCoarrays

Alessandro Fanfarillo, Tobias Burnus, Valeria Cardellini, Salvatore Filippone, Dan Nagle, Damian Rouson
2014 Proceedings of the 8th International Conference on Partitioned Global Address Space Programming Models - PGAS '14  
It also facilitates integration of the library into compilers other than GFortran so long as those compilers are capable of generating the appropriate library calls.  ...  (CINECA). • PLX: IBM Dataplex, 12 cores per node, Infiniband QDR 4x QLogic (CINECA). • Yellowstone/Caldera 2 : IBM Dataplex, 16 cores per node (2 GB/core), FDR Infiniband Mellanox 13.6 GBps (NCAR). • Janus  ... 
doi:10.1145/2676870.2676876 dblp:conf/pgas/FanfarilloBCFNR14 fatcat:xe5wlx3znzap5hcd5nsqqqkxxe

A REVIEW OF HIGH PERFORMANCE COMPUTING FOUNDATIONS FOR SCIENTISTS

PABLO GARCÍA-RISUEÑO, PABLO E. IBÁÑEZ
2012 International Journal of Modern Physics C  
We sketch the way standard computers and supercomputers work, as well as discuss distributed computing and discuss essential aspects to take into account when running scientific calculations in computers  ...  Performance in shared-memory machines can be increased by using the OpenMP interface.  ...  To this end, specific programming interfaces exist, among which we can highlight MPI and OpenMP [8] .  ... 
doi:10.1142/s0129183112300011 fatcat:4hvlm77rjndybjxiqnb52j6dlm

The personal Grid e-workspace (g-work) [chapter]

M.N. Vafopoulos, G.A. Gravvanis, A.N. Platis
2006 Grid Technologies  
The fundamental challenge along the way is to provide an integrated bundle of user-centric web services coupled to processing power resources, namely a personal grid e-workspace (g-work) to every citizen  ...  Integration -Does technology burden people's lives or does it integrate into daily routines? 8. Social Factors -Are people limited in their use based on gender, race, income or other factors? 9.  ...  Ubiquitous Computing means integration of microprocessors into everyday objects like furniture, clothing, white goods, toys, even paint.  ... 
doi:10.2495/1-84564-055-1/08 fatcat:dkiqfu4bqzcujgbotqylfbupt4
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