• Release Highlights 2025.1.2
    • Small Molecule Discovery Suite Highlights
  • Release Notes, Version 2025.1.2
    • 3D QSAR Models Release Notes
      • v1.1.5 February 2025
        • General Notice
        • Floe Updates
        • New Floes
    • ChemInfo Hit ID Release Notes
      • v2.0.1 February 2025
        • General Notice
    • Classic Lead Optimization Release Notes
      • v0.15.1 February 2025
        • General Notice
        • Floe Updates
    • Cryptic Pocket Detection Release Notes
      • v0.2.7 March 2025
        • General Notice
        • Minor Changes
    • Format Conversion (ETL) Floes Release Notes
      • v6.3.1 September 2024
    • Generative Design Floes Release Notes
      • v2.4.3 February 2025
        • Updates to the OpenEye Generative Design Hit to Lead Floes
        • Updates to the OpenEye Generative Design Lead Opt Floes
    • Large Scale Floes Release Notes
      • 4.2.4 March 2025
        • Fixes
      • 4.2.3 February 2025
        • Fixes
        • Changes
    • Large-Scale Floes Hit-to-Lead Release Notes
      • 4.2.0 February 2025
        • Changes
    • Machine Learning Model Building Floes Release Notes
      • v0.12.1 February 2025
        • Feature Updates
        • New Floe in this package
    • Molecular Dynamics Affinity Release Notes
      • v 6.5.6 March 2025
        • General Notice
      • v 6.5.3 February 2025
        • General Notice
        • Floe Updates
        • Cube Updates
    • Molecular Dynamics Core Package Release Notes
      • v2.5.3 March 2025
        • Bug Fixes
      • v2.5.2 March 2025
        • General Notice
      • v2.5.1 February 2025
        • General Notice
        • Cube Updates
        • Major Improvements
        • Minor Improvements
        • Bug Fixes
    • Protein Modeling Release Notes
      • v1.0.0 February 2025
        • General Notice
    • Small Molecule Modeling Release Notes
      • v2.0.1 February 2025
        • General Notice
        • Floe Updates
    • Snowball Release Notes
      • v0.29.1 February 2025
        • General Notice
        • New Cubes
        • Cube Updates
    • Utility Floes Release Notes
      • v2.0.1 February 2025
        • General Notice
        • Floe Updates
      • Recent Release History
        • Floe Release Notes, 2024.2.2
        • Floe Release Notes, 2024.2
        • Floe Release Notes, 2024.1
        • Floe Release Notes, 2023.2.1
  • Small Molecule Discovery
    • Introduction
    • Module-Level Tutorials for the Small Molecule Discovery Suite
      • Target Exploration Module
        • Target Exploration Overview Tutorial
      • Hit Identification Module
        • Hit Identification Overview Tutorial
      • Lead Optimization Module
        • Lead Optimization Overview Tutorial
    • Target Exploration Module
      • Target Exploration Overview Tutorial
      • Cryptic Pocket Detection
        • Introduction
        • Tutorials
        • OpenEye Cryptic Pocket Detection Floes - Documentation
        • Release Notes
        • Bibliography
      • Protein Modeling Floes
        • Introduction
        • Tutorials
        • Protein Modeling Floes - Documentation
        • Protein Modeling Release Notes
      • AI Fold Floes
        • AI Fold Floes - Documentation
        • Release Notes
      • Format Conversion
        • Orion ETL Floes - Documentation
        • Legacy Release Notes
        • Format Conversion (ETL) Floes Release Notes
      • Utility Floes
        • Introduction
        • Tutorials
        • How To Guides
        • Utility Floes - Documentation
        • Utility Floes Release Notes
        • Historical Release Notes
    • Hit Identification Module
      • Hit Identification Overview Tutorial
      • ChemInfo Hit ID Floes
        • Introduction
        • OpenEye ChemInfo Hit ID Floes - Documentation
        • ChemInfo Hit ID Release Notes
      • Generative Design Hit-to-Lead Floes
        • Introduction
        • Generative Design Floe Tutorials, Hit-to-Lead
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Large Scale Floes
        • Tutorials
        • How-to Guides
        • Explanations
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Large Scale Floes Hit-to-Lead
        • Explanations
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Protein Modeling Floes
        • Introduction
        • Tutorials
        • Protein Modeling Floes - Documentation
        • Protein Modeling Release Notes
      • Small Molecule Modeling Floes
        • Introduction
        • Tutorials
        • Small Molecule Modeling - Documentation
        • Small Molecule Modeling Release Notes
      • AI Fold Floes
        • AI Fold Floes - Documentation
        • Release Notes
      • Format Conversion
        • Orion ETL Floes - Documentation
        • Legacy Release Notes
        • Format Conversion (ETL) Floes Release Notes
      • Utility Floes
        • Introduction
        • Tutorials
        • How To Guides
        • Utility Floes - Documentation
        • Utility Floes Release Notes
        • Historical Release Notes
    • Lead Optimization Module
      • Lead Optimization Overview Tutorial
      • 3D QSAR Modeling Floes
        • Introduction
        • Theory
        • Tutorials
        • OpenEye 3D QSAR Models - Floe Documentation
        • Benchmark Results
        • 3D QSAR Models Release Notes
        • Legacy Release Notes
        • Bibliography
      • Classic Lead Optimization Floes
        • Introduction
        • Tutorials
        • Classic Lead Opt Floes - Documentation
        • Classic Lead Optimization Release Notes
      • Generative Design Hit-to-Lead Floes
        • Introduction
        • Generative Design Floe Tutorials, Hit-to-Lead
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Generative Design Lead Optimization Floes
        • Introduction
        • Generative Design Floe Tutorials, Lead Optimization
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Large Scale Floes Hit-to-Lead
        • Explanations
        • Floe Reference Documentation
        • Release Notes
        • Legacy Release Notes
      • Machine Learning Model Building Floes
        • Introduction
        • Tutorials
        • Tutorials to Build Machine Learning Models
        • Tutorials to Predict Molecules based on trained Machine Learning Models
        • How-To Guides
        • Floe Reference Documentation
        • Theory
        • FAQs
        • Bibliography
        • Release Notes
        • Legacy Release Notes
      • Molecular Dynamics Affinity Package
        • Introduction
        • How-To Guide and Tutorials
        • MD Affinity Floes - Documentation
        • Molecular Dynamics Affinity Release Notes
        • Legacy Release Notes
      • Permeability Floes
        • Tutorials
        • OpenEye Permeability Floes - Documentation
        • Release Notes
      • Protein Modeling Floes
        • Introduction
        • Tutorials
        • Protein Modeling Floes - Documentation
        • Protein Modeling Release Notes
      • Quantum Mechanics Psi4 Floes
        • Psi4 QM Floes
        • How-To Guides
        • Frequently Asked Questions
        • Release Notes
        • Bibliography
      • Small Molecule Modeling Floes
        • Introduction
        • Tutorials
        • Small Molecule Modeling - Documentation
        • Small Molecule Modeling Release Notes
      • AI Fold Floes
        • AI Fold Floes - Documentation
        • Release Notes
      • Format Conversion
        • Orion ETL Floes - Documentation
        • Legacy Release Notes
        • Format Conversion (ETL) Floes Release Notes
      • Utility Floes
        • Introduction
        • Tutorials
        • How To Guides
        • Utility Floes - Documentation
        • Utility Floes Release Notes
        • Historical Release Notes
  • Antibody Discovery Suite
    • 3D Antibody Modeling Package
      • 3D Antibody Modeling Tutorial
        • Floes Used in This Tutorial
        • Importing Sequences
        • Antibody Model Generation
        • Modeling Results
      • Antibody MD Simulations Tutorial
        • Antibody Molecular Dynamics Simulations
      • Understanding Antibody Surfaces and Annotations
        • Surface Patches
        • Structure Annotations
      • Antibody SiteHopper-based Clustering Tutorial
        • Result Analysis
      • OpenEye 3D Antibody Modeling - Documentation
        • Antibody CDR Loop Ensemble Generation
        • Antibody Experimental Structure Prep
        • Antibody MD Simulations with Conformational Analysis
        • Antibody Mutate Residue(s)
        • Antibody SiteHopper-based Clustering
        • Antibody Structure Relaxation
        • Antibody Subset System
        • Antibody Surface Patch Generation
        • Export Dataset to Fasta
        • Humanize Fv Antibodies
        • Import Antibody FASTA Files
        • Renumber and Restyle Antibody
        • Sequences to 3D Models for Fv Antibodies
        • Sequences to 3D Models for Nanobodies
      • Release Notes
        • v0.1.8 July 2024
        • v0.1.3 April 2024
      • Bibliography
    • AbXtract™ - NGS Antibody Discovery
      • Introduction to AbXtract
      • Tutorials
        • Tutorial 1: NGS Pipeline with Custom Interactive Selection (PacBio), In-Vitro Library
        • Tutorial 2: NGS Pipeline with Automated Top Lead Selection (PacBio), In-Vitro Library
        • Tutorial 3: NGS and Sanger Pipeline with Automated Top Lead Selection (PacBio), In-Vitro Library
        • Tutorial 4: NGS and Sanger Pipeline with Automated Top Lead Selection (Illumina), In-Vitro Library
        • Tutorial 5: NGS Pipeline with Automated Top Lead Selection (PacBio), Patient Library
        • Tutorial 6: NGS UMIs Extract and Annotation Floe
        • Video Tutorials Featuring AbXtract
      • How to Guides
        • How to Use the Floe Report and NGS Select to Select Population of Interest
        • How to Use the Floe Report and SANGER Select to Pick Population of Interest
        • How to Condense a Dataset with Too Many Records
        • I Performed Enrichment. How Do I Know which Population of My Given Sequence was Found?
        • How to Reduce the Number of Fields in the Output
        • How to Download the CSV of the Dataset of Records
        • How to Visualize Custom Experimental Metrics
        • How to upload data from an AIRR-compatible file
        • How to export any dataset to an AIRR-compatible file
      • Frequently Asked Questions
        • Frequently Asked Questions about AbXtract Floes
      • Abxtract Floes - Documentation
        • AbXtract/AIRR File to Orion Dataset - AbXtract
        • Archive To Files
        • Automated Top Lead Selection - AbXtract
        • Cluster (AbScan) Antibody Binding Regions - AbXtract
        • Condense Dataset by Region of Interest by Most Abundant - AbXtract
        • Convert floe report to html files
        • Custom NGS Select by Seq ID of Additional NGS Representatives by Group - AbXtract
        • Custom SANGER Select of Additional NGS Representatives by Group - AbXtract
        • Export AIRR Fields for Dataset - AbXtract
        • Liability Quantification Across CDRs - AbXtract
        • Logomaker for Antibody CDRs - AbXtract
        • Modify Sample Name/Barcode Group for Downstream Processing - AbXtract
        • Multiple Round Relative Abundance and Enrichment Calculation by Region of Interest (ROI) - AbXtract
        • NGS IgMatcher, Annotation Only - AbXtract
        • NGS Pipeline - AbXtract
        • NGS Pipeline Efficiency - AbXtract
        • NGS Pipeline with Automated Top Lead Selection - AbXtract
        • NGS UMIs Extract and Annotation - AbXtract
        • NGS and Sanger Pipeline - AbXtract
        • NGS and Sanger Pipeline with Automated Top Lead Selection - AbXtract
        • Overlap Among Different Datasets - AbXtract
        • Quick Sanger from ABI Traces - AbXtract
        • Quick Sanger from DNA or Amino Acid Sequence Files - AbXtract
        • Single Round Relative Abundance and Enrichment Calculation by Region of Interest (ROI) - AbXtract
        • Subset the Number of Fields for Export - AbXtract
      • Key Fields
        • Liability Metric Fields
        • Biophysical Metric Fields
        • Identifier Fields
        • Overlap Fields of NGS to SANGER or NGS
        • Enrichment, Abundance and Relative Abundance Fields
        • Scaffold / Germline Call Fields
        • Clustering Fields
        • Annotation Fields
        • Sequence Quality Fields
        • Special Fields to Add to Upload (Use in Analyze Tool Only)
        • AIRR Fields
      • Release Notes
        • v0.1.9 July 2024
        • v0.1.6 April 2024
        • v0.1.5 October 2023
        • v0.1.4 December 2022
        • v0.1.3 June 2022
        • v0.1.2 April 2022
        • v0.1.1 March 2022
        • v0.1.0 December 2021
    • AI Fold Floes
      • AI Fold Floes - Documentation
        • Protein Sequence to AI Folded Structure Prediction
      • Release Notes
        • v0.1.1 April 2024
        • v0.1.0 February 2024
    • Format Conversion
      • Orion ETL Floes - Documentation
        • Archive Import
        • Dataset Copy
        • Dataset to Collection Export
        • Dataset to File Export
        • Dataset to Record File Export
        • File to Dataset Import
        • Record Collection to Dataset Import
        • Record File to Dataset Import
        • URL to File Import
      • Legacy Release Notes
        • v6.3.0 August 2024
        • v6.3.1 September 2024
        • v6.3.0 August 2024
        • v6.2.0 June 2024
        • v6.1.2 February 2024
        • v6.0.0 September 2023
        • v2.3.0 July 2023
        • v2.1.3 February 2023
        • v2.1.2 November 2022
        • v2.1.1 September 2022
        • v2.1.0 July 2022
        • v2.0.2 February 2022
        • v2.0.1 December 2021
        • v2.0.0 November 2021
        • v1.2.9 November 2021
        • v1.2.8 October 2021
        • v1.2.7 October 2021
        • v1.2.6 June 2021
        • v1.2.5 June 2021
        • v1.2.4 November 2020
        • v1.2.3 August 2020
        • v1.2.2 April 2020
        • v1.2.1 March 2020
        • v1.2.0 February 2020
        • v1.1.1 October 2019
        • v1.1.0 August 2019
        • v1.0.0 July 2019
        • v0.1.29 April 2019
        • v0.1.28 February 2019
        • v0.1.27 February 2019
        • v0.1.26 February 2019
        • v0.1.25 January 2019
        • v0.1.24 December 2018
        • v0.1.23 November 2018
        • v0.1.22 November 2018
        • v0.1.21 October 2018
        • v0.1.20 October 2018
        • v0.1.19 October 2018
        • v0.1.18 September 2018
        • v0.1.17 September 2018
        • v0.1.16 September 2018
        • v0.1.15 September 2018
        • v0.1.14 September 2018
      • Format Conversion (ETL) Floes Release Notes
        • v6.3.1 September 2024
    • Utility Floes
      • Introduction
      • Tutorials
        • Spruce Prep Tutorial
        • Creating and Applying Molecule Filters
      • How To Guides
        • How to Guides for Spruce Floes
      • Utility Floes - Documentation
        • Build Sidechains
        • Calculate Dipole Moment
        • Cap Chain Breaks
        • DU to Mol
        • DU to PDB
        • Dataset Append – Generating SMILES Field
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        • Dataset Deduplication – Merge
        • Dataset Filtering – Create Custom Filter
        • Dataset Filtering – Custom or Built-in Filter Types
        • Dataset Manipulation – Add Molecule Title Field
        • Dataset Manipulation – Add Title to Molecule Field
        • Dataset Manipulation – Concatenation
        • Dataset Manipulation – Field Rename
        • Dataset Manipulation – Field Type Conversion
        • Dataset Subsetting – Random Splitting Or Selection
        • Dataset Subsetting Based on Dataset, Numerical, String, or Regex Field
        • Dataset Subsetting Based on String Keys
        • Extract Biological Units
        • Generate 2D Similarity Matrix
        • Generate 3D Similarity Matrix
        • Generate Fingerprints
        • Generate User-Defined Fingerprints
        • Generate and Deduplicate SMILES for One or More Datasets
        • Minimize Design Unit
        • Mutate Residue(s)
        • OMEGA - 3D Conformer Ensemble Generation
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        • Protein Loop Modeling or Re-modeling
        • Protonate DU and structures
        • QUACPAC - Partial Charges
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        • SPRUCE - Import Prepared PDB Files
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        • Subset Design Unit
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        • Subset Design Unit to Smallest Binding Unit
        • Substructure Search - Small Scale Substructure Matching
        • Superpose DUs
        • Swap Metal(s)
        • Update DU Content
      • Utility Floes Release Notes
        • v2.0.1 February 2025
      • Historical Release Notes
        • Biomolecular Modeling Floes Historical Release Notes
        • Cheminformatics Floes Historical Release Notes
        • Classic Floes Historical Release Notes
  • Partner Modules
    • The Gaussian Module
      • Gaussian Documentation
        • Gaussian Floe Tutorials
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        • Legacy Release Notes
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    • CCDC GOLD Module
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        • v2.5.3 March 2025
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        • v2.4.1 June 2024
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        • v2.1.0 July 2023
        • v2.0.1 April 2023
        • v1.1.6 June 2022
        • v1.1.5 April 2022
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        • v0.29.1 February 2025
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  • GPU SiteHopper Search

GPU SiteHopper Search

GPU Search SiteHopper DB Collection with a ref DU

Related Cubes

  • Parallel GPU SiteHopper Search – parallel version of the cube

Calculation Parameters

  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Cube Metrics (cube_metrics) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network
  • Score cutoff (cutoff) type: decimal: Minimum patch overlay score to pass a hit to the hitlist
    Default: 0.98
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • Max number of hits (max_hits) type: integer: Maximum number of hits from GPU-SiteHopper
    Default: 2500
  • Max Sequence Similarity (max_seq_score) type: decimal: Records with a sequence similarity score > max_score get sent to the failure port
    Default: 100.0
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Metric Period (metric_period) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Normalize & Rescore (norm_rescore) type: boolean: Normalize, re-score and re-transform patches
    Default: True
  • Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU
    Default: 32
  • Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address
    Default: 64
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required

Hardware Parameters

Machine hardware requirements
  • Memory (MiB) (memory_mb) type: decimal: The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 1800 , Min: 256.0, Max: 8589934592
  • Shared Memory (MiB) (shared_memory_mb) type: decimal: The amount of shared memory to allow a container to address
    Default: 64
  • Thread limit per CPU (pids_per_cpu_limit) type: integer: The number of threads per CPU
    Default: 32
  • Max Backlog Wait (max_backlog_wait) type: integer: The max time (in seconds) that a cube will be backlogged on a group before being re-evaluated
    Default: 600 , Min: 300
  • Temporary Disk Space (MiB) (disk_space) type: decimal: The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.
    Default: 5120.0 , Min: 128.0, Max: 8589934592
  • GPUs (gpu_count) type: integer: The number of GPUs to run this cube with
    Default: 0 , Max: 16
  • CPUs (cpu_count) type: integer: The number of CPUs to run this cube with
    Default: 1 , Min: 1, Max: 128
  • Instance Type (instance_type) type: string: The type of instance that this cube needs to be run on
  • Spot policy (spot_policy) type: string: Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Instance Tags (instance_tags) type: string: Only run on machines with matching tags (comma separated)
    Default: “”

Metrics Parameters

Cube Metric Parameters
  • Metric Period (None) type: decimal: How often to sample metrics, in seconds
    Default: 60
    Choices: 1, 5, 10, 30, 60, 120, 180, 240, 300, Min: 1, Max: 300
  • Cube Metrics (None) type: string: Set of metrics to be collected

    Choices: cpu, disk, memory, network

Parallel GPU SiteHopper Search

The parallel version adds these extra parameters.

  • Number of messages to distribute at a time (item_count) type: integer: The maximum number of messages to bundle together for a parallel cube.
    Default: 1 , Min: 1, Max: 65535
  • Maximum Failures (max_failures) type: integer: The maximum number of times to attempt processing a work item
    Default: 10 , Min: 1, Max: 100
  • Autoscale this Cube (autoscale) type: boolean: If True, let Orion manage the parallelism of this Cube
    Default: True
  • Maximum number of Cubes (max_parallel) type: integer: The maximum number of concurrently running copies of this Cube
    Default: 1000 , Min: 1
  • Minimum number of Cubes (min_parallel) type: integer: The minimum number of concurrently running copies of this Cube
    Default: 0
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© Copyright 2025, Cadence Design Systems, Inc. Last updated on Mar 31, 2025.