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Achieving reproducibility of scientific results in parallel computing is both a challenge and a source of active research. A significant contribution to non-reproducibility is rounding error introduced into calculations by the non-associativity of floating point addition. Scientific applications that rely on accumulation of many small values, such as climate and N-body simulations, are susceptible...
Reactive molecular dynamics (RMD) simulations describe chemical reactions at orders-of-magnitude faster computing speed compared with quantum molecular dynamics (QMD) simulations. A major computational bottleneck of RMD is charge-equilibration (QEq) calculation to describe charge transfer between atoms. Here, we eliminate the speed-limiting iterative minimization of the Coulombic energy in QEq calculation...
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