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Fine-grained parallelization of the Car - Parrinello ab initio molecular dynamics method on the IBM Blue Gene/L supercomputer.

Eric J. BohmAbhinav BhateleLaxmikant V. KaléMark E. TuckermanSameer KumarJohn A. GunnelsGlenn J. Martyna
Published in: IBM J. Res. Dev. (2008)
Keyphrases
  • fine grained
  • molecular dynamics
  • massively parallel
  • coarse grained
  • access control
  • pairwise
  • theoretical analysis
  • high performance computing