Cover Image, Volume 40, Issue 10. Issue 10 (20th February 2019)

• Record Type: Journal Article
• Other Names: Mo Yirong guestEditor.; Wu Wei guestEditor.; Cao Zexing guestEditor.
• Is Part Of: Journal of computational chemistry. Volume 40:Issue 10(2019)
• Page Start: C1
• Page End: C1
• Publication Date: 2019-02-20
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.25471
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : On page 1091, Cheng Shang, Si‐Da Huang and Zhi‐Pan Liu present a parallel scheme based on Message Passing Interface (MPI) to achieve the NN potential computation for thousands of atoms over hundreds of CPU cores. A hierarchy scheme with three levels is designed to maximally reduce the communication cost between processors, i.e. parallelization over atoms, over the power type structure descriptors and over the n‐body functions. Linear scaling in computation is demonstrated for systems with thousands of atoms. Background art courtesy ofVecteezy.com . (DOI:10.1002/jcc.25636 )