A Parallelization Scheme for New DPD-B Thermostats
| العنوان: | A Parallelization Scheme for New DPD-B Thermostats |
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| المؤلفون: | Anton Hadar, S. A. Moga, G. Dragoi, Nicolae Goga |
| المصدر: | Journal of Atomic and Molecular Physics. 2013:1-6 |
| بيانات النشر: | Hindawi Limited, 2013. |
| سنة النشر: | 2013 |
| مصطلحات موضوعية: | Scheme (programming language), Automatic parallelization, Computer science, law, Parallel computing, Thermostat, Execution time, computer, law.invention, Running time, computer.programming_language |
| الوصف: | This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances. |
| تدمد: | 2314-8020 2314-8039 |
| DOI: | 10.1155/2013/579696 |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_________::bc23538a3565b96ff94d27cdee4d7d05 https://doi.org/10.1155/2013/579696 |
| Rights: | OPEN |
| رقم الانضمام: | edsair.doi...........bc23538a3565b96ff94d27cdee4d7d05 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 23148020 23148039 |
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| DOI: | 10.1155/2013/579696 |