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Parallelization Strategies for a Molecular Dynamics Program (1992)  (Make Corrections)  (11 citations)
Terry W. Clark, Reinhard v. Hanxleden, J. Andrew McCammon, L. Ridgway Scott
Intel Supercomputer University Partners Conference



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Abstract: A molecular-dynamics program typically takes several man-years to write and therefore is representative for a large class of scientific programs whose rewriting should not be taken lightly. This paper discusses two Intel hypercube adaptations, UHGROMOS and EulerGROMOS (in progress), of a "dusty-deck" moleculardynamics code, GROMOS. UHGROMOS uses a low-impact parallelization strategy to minimize modifications to GROMOS. In UHGROMOS, the nonbonded force computation, which usually accounts for at... (Update)

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...to use for each routine is different. Different approaches of the parallelisation of a MD program are described in the work of Hanxleden [2]. As part of our work, we parallelised the sequential MD program ARGOS [8, 7] on a SGI Power Challenge, a shared memory machine...

...each routine is different and variable. Different approaches of the parallelisation of a MD program are described in the work of Hanxleden [2]. As part of our work, we parallelised the sequential MD program ARGOS [7] 8] on a SGI Power Challenge, a shared memory machine...

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5:   Charmm: A program for macromolecular energy (context) - Brooks, Bruccoleri et al. - 1983
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BibTeX entry:   (Update)

T. W. Clark, R. v. Hanxleden, J. A. McCammon, and L. R. Scott. Parallelization strategies for a molecular dynamics program. In Intel Supercomputer University Partners Conference, Timberline Lodge, Mt. Hood, OR, April 1992. http://citeseer.ist.psu.edu/clark92parallelization.html   More

@inproceedings{ clark92parallelization,
    author = "T. Clark and R. von Hanxleden and J. A. McCammon and L. R. Scott",
    title = "Parallelization Strategies for a Molecular Dynamics Program",
    booktitle = "Intel Supercomputer University Partners Conference",
    address = "Mt. Hood, OR",
    year = "1992",
    url = "citeseer.ist.psu.edu/clark92parallelization.html" }
Citations (may not include all citations):
306   Computer Simulation of Liquids (context) - Allen, Tildesley - 1987  ACM
120   CHARMM: A program for macromolecular energy (context) - Brooks, Bruccoleri et al. - 1983
57   Development of parallel methods for a 1024-processor hypercu.. (context) - Gustafson, Montry et al. - 1988
44   Dynamics of proteins and nucleic acids (context) - McCammon, Harvey - 1987
43   Load balancing on message passing architectures (context) - Hanxleden, Scott - 1991
28   IEEE Transactions on Software Engineering (context) - Guttag, type et al. - 1980
23   Parallel molecular dynamics (context) - Clark, McCammon et al. - 1991  ACM   DBLP
15   Evaluating parallel languages for molecular dynamics computa.. - Clark, Hanxleden et al. - 1992
15   On global combine operations (context) - Geijn  ACM   DBLP
15   Molecular dynamics simulation of Superoxide interacting with.. (context) - Shen, McCammon - 1991
13   Large scale molecular dynamics on parallel computers using t.. (context) - Pinches, Tildesley - 1991
11   the evaluation of electrostatic interactions in molecular mo.. (context) - Greengard, Rokhlin - 1989
11   Parallelization of a molecular dynamics non-bonded force alg.. (context) - Clark, McCammon - 1990
10   Electrostatics in biomolecular structure and dynamics (context) - Davis, McCammon - 1990
9   Parallel computers and molecular simulation (context) - Fincham - 1987
8   Computer-aided molecular design (context) - McCammon - 1987
8   a vectorized general molecular dynamics program (context) - Straatsma, McCammon - 1990
8   a parallel extension of Fortran) reference manual (context) - Bagheri, Clark et al. - 1991
6   The effects of truncating long-range forces on protein dynam.. (context) - Loncharich, Brooks - 1989
5   Multi-colour algorithms in molecular simulation: Vectorisati.. (context) - Muller-Plathe, Brown - 1991
5   Efficient Algorithms for Particle Methods (context) - Draghicescu - 1991  ACM
5   Correctness and determinism of parallel Monte Carlo processe.. (context) - Hanxleden, Scott - 1992  DBLP
4   Numerical integration of the cartesian equations of motion o.. (context) - Rycaert, Ciccotti et al. - 1977
4   Multi-million particle molecular dynamics (context) - Rapaport - 1991
3   Processing of the molecular dynamics model by the parallel c.. (context) - Hoshino, Takenouchi - 1984
3   PMDP three dimensional periodic particle particle/ partic.. (context) - Hockney, DP et al. - 1977
2   On searching neighbors in computer simulations of macromolec.. (context) - van Gunsteren, Berendsen et al. - 1984
1   The parallelization of CHARMM for the iPSC/860; molecular dy.. (context) - Lin, Mellor-Crummey et al.
1   Free energy evaluation from molecular dynamics simulations u.. (context) - Straatsma, McCammon - 1991
1   Quantum simulations of conformation reorganization in the el.. (context) - Zheng, McCammon et al. - 1991



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