速報
FMOプログラムABINIT-MPの整備状況2021
2021 年 20 巻 4 号 p. 132-136
詳細
2021 年 20 巻 4 号 p. 132-136
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.
