Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
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An efficient implementation of Cundall's model on the Cray T3D massively parallel computer is presented. This model is used to simulate granular media where every grain is identified separately, generating very time-consuming simulations. First, we show a ...
The design of future parallel computers requires rapid simulation of target designs running realistic workloads. These simulations have been accelerated using two techniques: direct execution and the use of a parallel host. Historically, these techniques h ...
A program environment is presented that enables a co-operative design of high-technology products demanding interdisciplinary computer simulations for their optimisation. The system includes a multi-site, multi-machine, distributed data manager accessible ...
Molecular dynamics simulations of the impact of Ag atoms at low energies (20 eV and 95 eV in the direction perpendicular to the surface) on Pd(100) are performed using embedded atom (EAM) potentials. The results are compared with recent helium scattering d ...
A new technique for estimating and understanding the speed improvement that can result from executing a program on a parallel computer is described. The technique requires no additional programming and minimal effort by a program's author. The analysis beg ...
The structural, electronic, and dynamic properties of the organolithium compd. C2H2Li2 were studied via ab initio mol. dynamics simulations based on the Car-Parrinello method. Dynamic simulated annealing techniques applied to search for the low-energy conf ...
We have developed a new technique for evaluating cache coherent, shared-memory computers. The Wisconsin Wind Tunnel (WWT) runs a parallel shared-memory program on a parallel computer (CM-5) and uses execution-driven, distributed, discrete-event simulation ...
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...
As pragmatic users of high performance supercomputers, we believe that nowadays parallel computer architectures with distributed memories are not vet mature to be used by a wide range of application engineers. A big effort should be made to bring these ver ...