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An OpenMP\/OpenACC implementation for molecular dynamics of silicon crystal on GPUs is proposed. First, to make effective use of vectorization and streaming, data structure conversion and data dependence elimination are designed. Second, the parallel version on the single GPU is realized by adding OpenACC guidance sentences, with very few modifications. Third, a patch block strategy is proposed to realize the parallel version on single machine multi\u2010GPUs using OpenMP+OpenACC, which greatly simplifies the construction of shadow area and the exchange of shadow area data. Experimental results show that 23 to 25 speedup is achieved for the single GPU at different scales over the serial program on Intel(R) Xeon(R) CPU E5\u20102690 v4, and 6.37 speedup is achieved over the single GPU when the number of atoms reaches 2,097,152 on 8GPUs on single machine.<\/jats:p>","DOI":"10.1002\/spe.3123","type":"journal-article","created":{"date-parts":[[2022,7,20]],"date-time":"2022-07-20T05:00:06Z","timestamp":1658293206000},"page":"2226-2240","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["A novel acceleration method for molecular dynamics of crystal silicon on GPUs using OpenACC"],"prefix":"10.1002","volume":"52","author":[{"ORCID":"http:\/\/orcid.org\/0000-0001-6244-1467","authenticated-orcid":false,"given":"Jianguo","family":"Liang","sequence":"first","affiliation":[{"name":"College of Computer Science and Engineering Shandong University of Science and Technology Qingdao China"},{"name":"College of Information and Electrical Engineering Qingdao Harbour Vocational & Technical University Qingdao China"}]},{"given":"You","family":"Fu","sequence":"additional","affiliation":[{"name":"College of Computer Science and Engineering Shandong University of Science and Technology Qingdao China"}]},{"given":"Rong","family":"Hua","sequence":"additional","affiliation":[{"name":"College of Computer Science and Engineering Shandong University of Science and Technology Qingdao China"}]},{"given":"Hao","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Computer Science University of Otago Dunedin New Zealand"}]},{"given":"Wenqiang","family":"Zhu","sequence":"additional","affiliation":[{"name":"College of Computer Science and Engineering Shandong University of Science and Technology Qingdao China"}]},{"given":"Yuxi","family":"Ye","sequence":"additional","affiliation":[{"name":"College of Computer Science and Engineering Shandong University of Science and Technology Qingdao China"}]}],"member":"311","published-online":{"date-parts":[[2022,7,19]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature06458"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/B718703N"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23899"},{"issue":"6","key":"e_1_2_11_5_1","first-page":"307","article-title":"Molecular dynamics simulation","volume":"35","author":"Ciccotti G","year":"2014","journal-title":"Quant Chem"},{"issue":"10","key":"e_1_2_11_6_1","first-page":"298","article-title":"Cell Verlet algorithm of molecular dynamics simulation based on GPU and its parallel performance analysis","volume":"45","author":"Zhang S","year":"2018","journal-title":"Comput Sci"},{"key":"e_1_2_11_7_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20829"},{"key":"e_1_2_11_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2008.01.047"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcp.2006.06.039"},{"key":"e_1_2_11_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.01.001"},{"key":"e_1_2_11_11_1","doi-asserted-by":"publisher","DOI":"10.1142\/S0129183112500155"},{"key":"e_1_2_11_12_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"e_1_2_11_13_1","doi-asserted-by":"publisher","DOI":"10.1006\/jcph.1995.1039"},{"key":"e_1_2_11_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"e_1_2_11_15_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"e_1_2_11_16_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1121"},{"key":"e_1_2_11_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct9000685"},{"key":"e_1_2_11_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2015.02.028"},{"key":"e_1_2_11_19_1","doi-asserted-by":"publisher","DOI":"10.1177\/1094342012456047"},{"key":"e_1_2_11_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.parco.2020.102667"},{"key":"e_1_2_11_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.parco.2022.102893"},{"key":"e_1_2_11_22_1","doi-asserted-by":"publisher","DOI":"10.1002\/spe.3002"},{"key":"e_1_2_11_23_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1007877"},{"key":"e_1_2_11_24_1","unstructured":"NVIDIA. 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