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首页> 外文期刊>International Journal of Quantum Chemistry >Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms
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Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

机译：具有密度拟合近似的耦合簇单打，双打和扰动三维，用于大规模平行的异构平台

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Abstract >A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum Chemistry program. Novel features include: (1) reduced memory requirements via a density‐fitting (DF) CCSD implementation utilizing distributed lazy evaluation for tensors with more than two unoccupied indices and (2) the ability to utilize efficiently many‐core nodes (Intel Xeon Phi) and heterogeneous nodes with multiple NVIDIA GPUs on each node. All data that are greater than quadratic in the system size are distributed among processes. Excellent strong scaling is observed on distributed‐memory computers equipped with conventional CPUs, Intel Xeon Phi processors, and heterogeneous nodes with multiple NVIDIA GPUs Canonical CCSD(T) energies can be evaluated for systems containing 200 electrons and 1000 basis functions in a few days using a small size commodity cluster, with even larger computations possible on leadership‐class computing resources. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >耦合群集单曲，双打和扰动三元组的高性能实现[CCSD （t）]是在大规模平行量子化学计划中开发的。新颖的功能包括：（1）利用具有超过两个未占用指数的张量的分布式延迟评估和（2）利用有效多核节点的能力（Intel Xeon Phi），通过密度拟合（DF）CCSD实现减少了内存要求。（二）在每个节点上具有多个NVIDIA GPU的异构节点。系统大小中大于二次乘以的所有数据都分布在进程之间。在配备常规CPU的分布式记忆计算机上观察到出色的强大缩放，以及具有多个NVIDIA GPU的异构节点，可以在几天内对包含200个电子和1000个基本功能的系统进行评估一个小型商品集群，甚至可以在领导级计算资源上进行更大的计算。</ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2019年第12期</span><b style="margin: 0 2px;">|</b><span>共13页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Peng Chong&option=202" target="_blank" rel="nofollow">Peng Chong;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Calvin Justus A.&option=202" target="_blank" rel="nofollow">Calvin Justus A.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Valeev Edward F.&option=202" target="_blank" rel="nofollow">Valeev Edward F.;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Department of Chemistry Virginia TechBlacksburg Virginia;</p> <p>Department of Chemistry Virginia TechBlacksburg Virginia;</p> <p>Department of Chemistry Virginia TechBlacksburg Virginia;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=coupled‐cluster perturbative triples&option=203" rel="nofollow">coupled‐cluster perturbative triples;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=coupled‐cluster singles doubles&option=203" rel="nofollow">coupled‐cluster singles doubles;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density‐fitting&option=203" rel="nofollow">density‐fitting;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=graphics processing units&option=203" rel="nofollow">graphics processing units;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=parallel computing&option=203" rel="nofollow">parallel computing;</a> </p> <div class="translation"> 机译：耦合簇扰动三元组;耦合簇单打双打;密度拟合;图形处理单元;并行计算; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755398.html">Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Peng Chong&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Peng Chong,</a> <a 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J. </a> <span>1994</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：Hartree-Fock和Brueckner轨道参考行列式的耦合聚类单，双和三元计算：比较研究</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06130401587777.html">Balancing CPU utilization in a massively parallel processing heterogeneous cluster</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： --> US10506030B2 </span> <span> . 2019-12-10</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：在大规模并行处理异构集群中平衡CPU利用率 </span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06130403998163.html">Balancing CPU Utilization In A Massively Parallel Processing Heterogeneous Cluster</a> <b>[P]</b> . <span> 外国专利： <!-- 美国专利： 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