[Published online Journal of Computer Chemistry, Japan Vol.20, 132-136, by J-STAGE]
<Title:> FMOプログラムABINIT-MPの整備状況2021
<Author(s):> 望月 祐志, 中野 達也, 佐藤 伸哉, 坂倉 耕太, 渡邊 啓正, 奥脇 弘次, 大島 聡史, 片桐 孝洋
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations over 20 years. In 2021, the Open Version 2 series has started for large scale systems consisting of more than ten thousand fragments. This letter describes the current status of ABINIT-MP, including the speed-up as well as the situation of distributions over supercomputing facilities in Japan.
<Keywords:> Fragment molecular orbital, FMO, ABINIT-MP, Supercomputer, A64FX, SX-Aurora TSUBASA
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0001/_article/-char/ja/
<Title:> FMOプログラムABINIT-MPの整備状況2021
<Author(s):> 望月 祐志, 中野 達也, 佐藤 伸哉, 坂倉 耕太, 渡邊 啓正, 奥脇 弘次, 大島 聡史, 片桐 孝洋
<Corresponding author E-Mill:> fullmoon(at)rikkyo.ac.jp
<Abstract:> We have been developing the ABINIT-MP program for fragment molecular orbital (FMO) calculations over 20 years. In 2021, the Open Version 2 series has started for large scale systems consisting of more than ten thousand fragments. This letter describes the current status of ABINIT-MP, including the speed-up as well as the situation of distributions over supercomputing facilities in Japan.
<Keywords:> Fragment molecular orbital, FMO, ABINIT-MP, Supercomputer, A64FX, SX-Aurora TSUBASA
<URL:> https://www.jstage.jst.go.jp/article/jccj/20/4/20_2022-0001/_article/-char/ja/
