Parallelization of the GROMOS87 Molecular Dynamics Code: An Update
Parallelization of the GROMOS87 Molecular Dynamics Code: An Update
In this paper, we describe the performance of the parallel GROMOS87 code, developed under the ESPRIT EUROPORT-2/PACC project, and indicate its potential impact in industry. An outline of the parallel code structure is given, followed by a discussion of the results of some industrially-relevant testcases. Conclusions are drawn as to the overall success of the project, and lessons learned from the porting and benchmarking activities, which show that the parallel code can enable more ambitious use of molecular simulation in industry.
170-177
Meacham, K
3d0e5c6b-8a98-4f2f-be51-aef0dad61fa5
Green, D
d9971575-978b-4735-b84a-f89718c60ac2
Liddel, H
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Colbrook, A
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Hertzberger, V
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Sloot, P
e0c64d9b-8502-42b6-aea3-ad483dfd320a
1996
Meacham, K
3d0e5c6b-8a98-4f2f-be51-aef0dad61fa5
Green, D
d9971575-978b-4735-b84a-f89718c60ac2
Liddel, H
61c33674-3f73-4d29-bc8c-1c4f47c71e0f
Colbrook, A
68f3ab36-c8f2-4223-b175-aae3f4d286e5
Hertzberger, V
7f23cc0c-dae5-4dfb-9e8e-ab6b9e3887f6
Sloot, P
e0c64d9b-8502-42b6-aea3-ad483dfd320a
Meacham, K and Green, D
(1996)
Parallelization of the GROMOS87 Molecular Dynamics Code: An Update.
Liddel, H, Colbrook, A, Hertzberger, V and Sloot, P
(eds.)
High Performance Computing and Networking, Brussels, Belgium.
15 - 19 Apr 1996.
.
Record type:
Conference or Workshop Item
(Paper)
Abstract
In this paper, we describe the performance of the parallel GROMOS87 code, developed under the ESPRIT EUROPORT-2/PACC project, and indicate its potential impact in industry. An outline of the parallel code structure is given, followed by a discussion of the results of some industrially-relevant testcases. Conclusions are drawn as to the overall success of the project, and lessons learned from the porting and benchmarking activities, which show that the parallel code can enable more ambitious use of molecular simulation in industry.
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Published date: 1996
Additional Information:
Lecture Notes in Computer Science Event Dates: 15-19 April 1996
Venue - Dates:
High Performance Computing and Networking, Brussels, Belgium, 1996-04-15 - 1996-04-19
Organisations:
Electronics & Computer Science, IT Innovation
Identifiers
Local EPrints ID: 252522
URI: http://eprints.soton.ac.uk/id/eprint/252522
PURE UUID: e60b3fa3-1ab1-41ca-83cd-826eaf14c101
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Date deposited: 21 Mar 2003
Last modified: 14 Mar 2024 05:19
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Contributors
Author:
K Meacham
Author:
D Green
Editor:
H Liddel
Editor:
A Colbrook
Editor:
V Hertzberger
Editor:
P Sloot
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