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Title: Speculation and replication in temperature accelerated dynamics

Journal Article · · Journal of Materials Research
DOI:https://doi.org/10.1557/jmr.2018.17· OSTI ID:1441309
ORCiD logo [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
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Accelerated Molecular Dynamics (AMD) is a class of MD-based algorithms for the long-time scale simulation of atomistic systems that are characterized by rare-event transitions. Temperature-Accelerated Dynamics (TAD), a traditional AMD approach, hastens state-to-state transitions by performing MD at an elevated temperature. Recently, Speculatively-Parallel TAD (SpecTAD) was introduced, allowing the TAD procedure to exploit parallel computing systems by concurrently executing in a dynamically generated list of speculative future states. Although speculation can be very powerful, it is not always the most efficient use of parallel resources. In this paper, we compare the performance of speculative parallelism with a replica-based technique, similar to the Parallel Replica Dynamics method. A hybrid SpecTAD approach is also presented, in which each speculation process is further accelerated by a local set of replicas. Finally and overall, this work motivates the use of hybrid parallelism whenever possible, as some combination of speculation and replication is typically most efficient.

Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1441309
Report Number(s):
LA-UR-17-28909
Journal Information:
Journal of Materials Research, Vol. 33, Issue 7; ISSN 0884-2914
Publisher:
Materials Research SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

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Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics journal October 2016
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Trillion-Atom Molecular Dynamics Becomes a Reality journal September 2008

Figures / Tables (8)

FIG. 1(p. 25)figure FIG. 1
FIG. 2(p. 26)figure FIG. 2
FIG. 3(p. 27)figure FIG. 3
FIG. 4(p. 28)figure FIG. 4
FIG. 5(p. 29)figure FIG. 5
FIG. 6(p. 30)figure FIG. 6
FIG. 7.(p. 31)figure FIG. 7.
TABLE I(p. 32)table TABLE I

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97 MATHEMATICS AND COMPUTING
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