FunUQ for MD

By Sam Reeve1; Alejandro Strachan2

1. Lawrence Livermore National Laboratory 2. Purdue University

Functional uncertainty quantification for molecular dynamics

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Version 0.2 - published on 10 Apr 2019

doi:10.21981/85G0-1G97 cite this

Open source: license | download

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Usage

World usage

Location of all "FunUQ for MD" Users Since Its Posting

Cumulative Simulation Users

30

2 2 3 3 6 9 10 11 13 13 13 14 15 16 17 17 17 18 18 18 18 19 21 21 21 21 21 21 21 22 23 23 23 23 23 23 23 24 24 24 25 25 25 25 25 26 26 26 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30

Simulation Runs

101

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Overview
Average Total
Wall Clock Time 10.62 hours 23.01 days
CPU time 23.86 seconds 20.68 minutes
Interaction Time 1.29 hours 2.79 days