Results 11 to 20 of about 12,220 (210)
DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization. [PDF]
J Comput ChemDL_FFLUX, which houses the quantum‐topological machine‐learning potential FFLUX, is refactored and computationally optimized through software‐level code optimization and prediction caching. The new implementation accelerates molecular dynamics simulations 93‐fold for the largest models while preserving accuracy.
Nosratjoo M, Bane MK, Popelier PLA.
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A Fast and Parallelized Procedure for Checking Molecular Dynamics 3D Structure. [PDF]
J Comput ChemCommon structural issues such as atomic overlaps, abnormal bond lengths, and ring‐bond intersections can be rapidly detected in the pairlist‐enabled and parallelized “checkstructure” command from CPPTRAJ, for example, the ~256 k atom 5a9z system can be checked in less than 2 s using 16 threads.
Roe DR, Brooks BR.
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An introduction to Balder - An OpenMP run-time library for clusters of SMPs
, 2008 In this paper a run-time library, called Balder, for OpenMP 2.0 is presented. OpenMP 2.0 is an industry standard for programming shared memory machines. The run-time library presented can be used on SMPs and clusters of SMPs and it will provide a shared ...
Karlsson, Sven,
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AES-Debye: an accurate, efficient and scalable engine for Debye scattering calculations [PDF]
J Appl CrystallogrAES‐Debye is an accurate, efficient and scalable engine for evaluating the Debye scattering equation that enables total scattering calculations for large atomistic models. Corrected pair‐distance binning and numerically robust accumulation suppress discretization artifacts, while parallel CPU/GPU execution enables efficient computation of scattering ...
Panchi N +4 more
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, 2022 This chapter introduces the design of the OpenMP runtime and its key components, the offloading library and the tasking runtime library. Starting from the execution model introduced in the previous chapters, we first abstractly describe the main interactions among the main actors involved in program execution.
Marongiu A., Tagliavini G., Quinones E.
openaire +2 more sources
, 2022 Comparing various schedules for OpenMP-based element-by-element vector multiplication. In this experiment, we multiplied two floating-point vectors x and y, with number of elements from 10^6 to 10^9 using OpenMP.
Subhajit Sahu
core +1 more source
Development of a hybrid parallel algorithm (MPI + OpenMP) for solving the Poisson equation
Вестник КазНУ. Серия математика, механика, информатика, 2018 This article presents the development of a hybrid parallel algorithm for solving the Dirichlet problem for the two-dimensional Poisson equation. MPI and OpenMP were chosen as the technology for parallelization.
Y. G. Kenzhebek +2 more
doaj +1 more source
Revista Colombiana de ComputaciónTo extract performance from supercomputers, programmers in the High Performance Computing (HPC) community are often required to use a combination of frameworks to take advantage of the multiple levels of parallelism. However, over the years, efforts have
Christian Asch +2 more
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New execution model for CAPE using multiple threads on multicore clusters
ETRI Journal, 2021 Based on its simplicity and user‐friendly characteristics, OpenMP has become the standard model for programming on shared‐memory architectures. Checkpointing‐aided parallel execution (CAPE) is an approach that utilizes the discontinuous incremental ...
Xuan Huyen Do +3 more
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puzzlef/sum-openmp-adjust-schedule: Comparing various schedules for OpenMP-based vector element sum
, 2022 Comparing various schedules for OpenMP-based vector element sum. In this experiment, we summed together all values of a floating-point vector x, with number of elements from 1E+6 to 1E+9 using OpenMP.
Subhajit Sahu
core +1 more source