Planerwave density functional calculations have traditionally been able to use the largest available supercomputing resources. We analyze the scalability of modern projector-augmented wave implementations to identify the challenges in performing molecular dynamics calculations of large systems containing many thousands of electrons. Benchmark calculations on the Cray XT4 demonstrate that global linear-algebra operations are the primary reason for limited parallel scalability. Plane-wave related operations can be made sufficiently scalable. Improving parallel linear-algebra performance is an essential step to reaching longer timescales in future large-scale molecular dynamics calculations.
机构:
UCL, Dept Phys & Astron, London WC1E 6BT, England
London Ctr Nanotechnol, London WC1H 0AH, England
UCL, Virtual Mat Lab, London WC1E 6BT, EnglandUCL, Dept Phys & Astron, London WC1E 6BT, England
Brazdova, V.
Bowler, D. R.
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机构:
UCL, Dept Phys & Astron, London WC1E 6BT, England
London Ctr Nanotechnol, London WC1H 0AH, England
UCL, Virtual Mat Lab, London WC1E 6BT, EnglandUCL, Dept Phys & Astron, London WC1E 6BT, England
机构:
UCL, Dept Phys & Astron, London WC1E 6BT, England
London Ctr Nanotechnol, London WC1H 0AH, England
UCL, Virtual Mat Lab, London WC1E 6BT, EnglandUCL, Dept Phys & Astron, London WC1E 6BT, England
Brazdova, V.
Bowler, D. R.
论文数: 0引用数: 0
h-index: 0
机构:
UCL, Dept Phys & Astron, London WC1E 6BT, England
London Ctr Nanotechnol, London WC1H 0AH, England
UCL, Virtual Mat Lab, London WC1E 6BT, EnglandUCL, Dept Phys & Astron, London WC1E 6BT, England