43 citations · 123 across the 11 of their papers we have counts for
13 papers
Cyclic Data Streaming on GPUs for Short Range Stencils Applied to Molecular Dynamics
Martin Rose, Simon Homes, Lukas Ramsperger +3
In the quest for highest performance in scientific computing, we present a novel framework that relies on high-bandwidth communication between GPUs in a compute cluster. The framew…
Callback-based Completion Notification using MPI Continuations
Joseph Schuchart, Philipp Samfass, Christoph Niethammer +2
Asynchronous programming models (APM) are gaining more and more traction, allowing applications to expose the available concurrency to a runtime system tasked with coordinating the…
Quo Vadis MPI RMA? Towards a More Efficient Use of MPI One-Sided Communication
Joseph Schuchart, Christoph Niethammer, José Gracia +1
The MPI standard has long included one-sided communication abstractions through the MPI Remote Memory Access (RMA) interface. Unfortunately, the MPI RMA chapter in the 4.0 version…
Fibers are not (P)Threads: The Case for Loose Coupling of Asynchronous Programming Models and MPI Through Continuations
Joseph Schuchart, Christoph Niethammer, José Gracia
Asynchronous programming models (APM) are gaining more and more traction, allowing applications to expose the available concurrency to a runtime system tasked with coordinating the…
Semantic interoperability and characterization of data provenance in computational molecular engineering
M. T. Horsch, C. Niethammer, G. Boccardo +11
By introducing a common representational system for metadata that describe the employed simulation workflows, diverse sources of data and platforms in computational molecular engin…
A Bandwidth-saving Optimization for MPI Broadcast Collective Operation
Huan Zhou, Vladimir Marjanovic, Christoph Niethammer +1
The efficiency and scalability of MPI collective operations, in particular the broadcast operation, plays an integral part in high performance computing applications. MPICH, as one…
Performance Evaluation of Unified Parallel C for Molecular Dynamics
Kamran Idrees, Christoph Niethammer, Aniello Esposito +1
Partitioned Global Address Space (PGAS) integrates the concepts of shared memory programming and the control of data distribution and locality provided by message passing into a si…
ls1 mardyn: The massively parallel molecular dynamics code for large systems
Christoph Niethammer, Stefan Becker, Martin Bernreuther +9
The molecular dynamics simulation code ls1 mardyn is presented. It is a highly scalable code, optimized for massively parallel execution on supercomputing architectures, and curren…
Avoiding Serialization Effects in Data-Dependency aware Task Parallel Algorithms for Spatial Decomposition
Christoph Niethammer, Colin W. Glass, Jose Gracia
Spatial decomposition is a popular basis for parallelising code. Cast in the frame of task parallelism, calculations on a spatial domain can be treated as a task. If neighbouring d…
Computational molecular engineering as an emerging technology in process engineering
Martin Horsch, Christoph Niethammer, Jadran Vrabec +1
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for furthe…
Hybrid MPI/StarSs - a case study
Jose Gracia, Christoph Niethammer, Manuel Hasert +3
Hybrid parallel programming models combining distributed and shared memory paradigms are well established in high-performance computing. The classical prototype of hybrid programmi…
TEMANEJO - a debugger for task based parallel programming models
Steffen Brinkmann, José Gracia, Christoph Niethammer +1
We present the program Temanejo, a debugger for task based parallelisation models such as StarSs. The challenge in debugging StarSs applications lies in the fact that tasks are sch…
Static and dynamic properties of curved vapour-liquid interfaces by massively parallel molecular dynamics simulation
Martin T. Horsch, Svetlana K. Miroshnichenko, Jadran Vrabec +5
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in…