MDSLB:A new static load balancing method for parallel molecular dynamics simulations

Large-scale parallelization of molecular dynamics simulations is facing challenges which seriously affect the simula- tion efficiency, among which the load imbalance problem is the most critical. In this paper, we propose, a new molecular dynamics static load balancing method （MDSLB）. By analyzing the characteristics of the short-range force of molecular dynamics programs running in parallel, we divide the short-range force into three kinds of force models, and then pack- age the computations of each force model into many tiny computational units called ＂cell loads＂, which provide the basic data structures for our load balancing method. In MDSLB, the spatial region is separated into sub-regions called ＂local domains＂, and the cell loads of each local domain are allocated to every processor in turn. Compared with the dynamic load balancing method, MDSLB can guarantee load balance by executing the algorithm only once at program startup without migrating the loads dynamically. We implement MDSLB in OpenFOAM software and test it on TianHe-lA supercomputer with 16 to 512 processors. Experimental results show that MDSLB can save 34%-64% time for the load imbalanced cases.     

抗结核化合物的设计与合成

针对日益突出的结核病(TB)药物耐药性问题,对抗结核药物进行了合理的修饰,以增强其结核病治疗的效果.以异烟肼(INH)为原料,与不同的异氰酸酯反应,成功制备了9种新型的不对称取代脲类化合物,这类脲桥结构对结核分枝杆菌(MTB)中的半胱氨酸合酶具有抑制作用,合成的产物经质谱(MS)、氢核磁共振谱(¹H NMR)等方法进行了分析表征.     

贵州草海湿地夏季浮游植物群落结构及其与水环境因子的关系

为了解贵州草海湿地浮游植物群落结构及其与水环境因子的关系,于2022年夏季对贵州草海湿地浮游植物进行调查。结果表明,2022年夏季草海湿地的浮游植物有8门51科104属,其中绿藻门(Chlorophyta)种类最丰富,其次是硅藻门(Bacillariophyta)和蓝藻门(Cyanophyta)。浮游植物丰度平均值为18.82×10⁶ cell·L^-1,各采样点之间差异较大;从浮游植物优势属和丰度看,均是蓝藻和绿藻占绝对优势。冗余分析(Redundancy Analysis, RDA)结果表明,草海湿地浮游植物群落结构主要受总氮(TN)、铵态氮(NH⁺₄-N)、硝态氮(NO₃-N)、总磷(TP)、有机碳(TOC)、悬浮物(TSS)等影响。浮游植物多样性指数和丰度评价结果表明,2022年夏季草海湿地处于富营养状态,为中度污染水平,水体有发生微囊藻水华的风险。