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

• Monthly
• Yearly
• Cumulative

Cumulative Simulation Users

28

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

Users By Organization Type

Type	Users
Unidentified	21 (75%)
Educational - University	7 (25%)

Users by Country of Residence

Country	Users
UNITED STATES	7 (100%)

Simulation Runs

97 Dec 2022

6 6 8 8 14 22 32 34 46 46 46 48 50 52 57 60 64 66 68 68 68 70 74 74 74 74 74 74 74 76 78 78 78 78 80 80 80 82 82 82 88 88 88 88 88 90 90 90 93 97 97 97

Overview

	Average	Total
Wall Clock Time	4.26 hours	8.69 days
CPU time	22.64 seconds	18.49 minutes
Interaction Time	1.36 hours	2.79 days