scholarly journals A new massively parallel version of CRYSTAL for large systems on high performance computing architectures

2012 ◽  
Vol 33 (28) ◽  
pp. 2276-2284 ◽  
Author(s):  
Roberto Orlando ◽  
Massimo Delle Piane ◽  
Ian J. Bush ◽  
Piero Ugliengo ◽  
Matteo Ferrabone ◽  
...  
2014 ◽  
Author(s):  
Mehdi Gilaki ◽  
Ilya Avdeev

In this study, we have investigated feasibility of using commercial explicit finite element code LS-DYNA on massively parallel super-computing cluster for accurate modeling of structural impact on battery cells. Physical and numerical lateral impact tests have been conducted on cylindrical cells using a flat rigid drop cart in a custom-built drop test apparatus. The main component of cylindrical cell, jellyroll, is a layered spiral structure which consists of thin layers of electrodes and separator. Two numerical approaches were considered: (1) homogenized model of the cell and (2) heterogeneous (full) 3-D cell model. In the first approach, the jellyroll was considered as a homogeneous material with an effective stress-strain curve obtained through experiments. In the second model, individual layers of anode, cathode and separator were accounted for in the model, leading to extremely complex and computationally expensive finite element model. To overcome limitations of desktop computers, high-performance computing (HPC) techniques on a HPC cluster were needed in order to get the results of transient simulations in a reasonable solution time. We have compared two HPC methods used for this model is shared memory parallel processing (SMP) and massively parallel processing (MPP). Both the homogeneous and the heterogeneous models were considered for parallel simulations utilizing different number of computational nodes and cores and the performance of these models was compared. This work brings us one step closer to accurate modeling of structural impact on the entire battery pack that consists of thousands of cells.


2017 ◽  
Vol 29 (3) ◽  
Author(s):  
Mabule Samuel Mabakane ◽  
Daniel Mojalefa Moeketsi ◽  
Anton Lopis

This paper presents a case study on the scalability of several versions of the molecular dynamics code (DL_POLY) performed on South Africa‘s Centre for High Performance Computing e1350 IBM Linux cluster, Sun system and Lengau supercomputers. Within this study different problem sizes were designed and the same chosen systems were employed in order to test the performance of DL_POLY using weak and strong scalability. It was found that the speed-up results for the small systems were better than large systems on both Ethernet and Infiniband network. However, simulations of large systems in DL_POLY performed well using Infiniband network on Lengau cluster as compared to e1350 and Sun supercomputer.


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