Benchmarks and reliable DFT results for spin gaps of small ligand Fe (II) complexes
All-electron fixed-node diffusion Monte Carlo provides benchmark spin gaps for four Fe (II)
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
octahedral complexes. Standard quantum chemical methods (semilocal DFT and CCSD (T)) …
In-memory fuzzing for binary code similarity analysis
Detecting similar functions in binary executables serves as a foundation for many binary
code analysis and reuse tasks. By far, recognizing similar components in binary code …
code analysis and reuse tasks. By far, recognizing similar components in binary code …
Performance analysis with cache-aware roofline model in intel advisor
The recent increase in the complexity of processor architectures imposes significant
challenges when designing and optimizing the execution of real-world applications, even on …
challenges when designing and optimizing the execution of real-world applications, even on …
Cmb: a configurable messaging benchmark to explore fine-grained communication
WP Marts, DA Kruse, MGF Dosanjh… - 2024 IEEE 24th …, 2024 - ieeexplore.ieee.org
Modern communication APIs provide increased ability to specify when, where, and how to
send data between processes. One recent innovation is fine-grained communication, where …
send data between processes. One recent innovation is fine-grained communication, where …
Optimizations of unstructured aerodynamics computations for many-core architectures
MA Al Farhan, DE Keyes - IEEE Transactions on Parallel and …, 2018 - ieeexplore.ieee.org
We investigate several state-of-the-practice shared-memory optimization techniques applied
to key routines of an unstructured computational aerodynamics application with irregular …
to key routines of an unstructured computational aerodynamics application with irregular …
Embracing a new era of highly efficient and productive quantum Monte Carlo simulations
QMCPACK has enabled cutting-edge materials research on supercomputers for over a
decade. It scales nearly ideally but has low single-node efficiency due to the physics-based …
decade. It scales nearly ideally but has low single-node efficiency due to the physics-based …
Quantum Monte Carlo Calculations of Catalytic Energy Barriers in a Metallorganic Framework with Transition-Metal-Functionalized Nodes
We have investigated electronic energy barriers for ethylene hydrogenation and C–H bond
activation in transition-metal-functionalized Zr-based nodes in the NU-1000 metal–organic …
activation in transition-metal-functionalized Zr-based nodes in the NU-1000 metal–organic …
Memory-efficient object-oriented programming on GPUs
M Springer - arXiv preprint arXiv:1908.05845, 2019 - arxiv.org
Object-oriented programming is often regarded as too inefficient for high-performance
computing (HPC), despite the fact that many important HPC problems have an inherent …
computing (HPC), despite the fact that many important HPC problems have an inherent …
Honing and proofing Astrophysical codes on the road to Exascale. Experiences from code modernization on many-core systems
S Cielo, L Iapichino, F Baruffa, M Bugli… - Future Generation …, 2020 - Elsevier
The complexity of modern and upcoming computing architectures poses severe challenges
for code developers and application specialists, and forces them to expose the highest …
for code developers and application specialists, and forces them to expose the highest …
[PDF][PDF] Unstructured Computations on Emerging Architectures.
MA Al Farhan, DE Keyes - 2019 - repository.kaust.edu.sa
This dissertation describes detailed performance engineering and optimization of an
unstructured computational aerodynamics software system with irregular memory accesses …
unstructured computational aerodynamics software system with irregular memory accesses …