Torsion Scan Report Cube

This Cube generates a report showing relative energies by torsion angle for every record with torsion scan data

Main Parameters

Parameter Name

Associated Port

Port Type

Conformer Angle Field

atom tag

Conformer Energy Field 1

Calculation Parameters

  • atom tag (string) : Tag for the atoms in torsion
  • CPUs (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • Cube Metrics (string) : Set of metrics to be collected

    Choices: cpu, disk, memory, network
  • Temporary Disk Space (MiB) (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
  • Floe Report Name (string) :
    Default: Torsion Scan Report
  • GPUs (integer) : The number of GPUs to run this cube with
    Default: 0 Max: 16
  • Instance Tags (string) : Only run on machines with matching tags (comma separated)
    Default: “”
  • Instance Type (string) : The type of instance that this cube needs to be run on
  • Memory (MiB) (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 (decimal) : How often to sample metrics, in seconds
    Default: 60 Min: 1 Max: 300
  • Spot policy (string) : Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required

Field parameters

  • Conformer Angle Field (Field Type: Float) :
    Default: Torsion angle
  • Conformer Energy Field 1 (Field Type: Float) :
    Default: Energy
  • Conformer Energy Field 2 (Field Type: Float) :
  • Conformer Energy Field 3 (Field Type: Float) :
  • Conformer Energy Field 4 (Field Type: Float) :
  • Extended Log Field (Field Type: StringVec) : Message extended log field
    Default: Extended Log Field
  • in_mol_field (Field Type: Chem.Mol) : Primary Molecule Field to use as input to the Cube
  • Log Field (Field Type: String) : Message log field
    Default: Log Field
  • out_mol_field (Field Type: Chem.Mol) : Primary Molecule Field to use as output to the Cube

Hardware Parameters

Machine hardware requirements

  • Memory (MiB) (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
  • Temporary Disk Space (MiB) (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 (integer) : The number of GPUs to run this cube with
    Default: 0 Max: 16
  • CPUs (integer) : The number of CPUs to run this cube with
    Default: 1 Min: 1 Max: 128
  • Instance Type (string) : The type of instance that this cube needs to be run on
  • Spot policy (string) : Control cube placement on spot market instances
    Default: Prohibited
    Choices: Allowed, Preferred, NotPreferred, Prohibited, Required
  • Instance Tags (string) : Only run on machines with matching tags (comma separated)
    Default: “”

Metrics Parameters

Cube Metric Parameters

  • Metric Period (decimal) : How often to sample metrics, in seconds
    Default: 60 Min: 1 Max: 300
  • Cube Metrics (string) : Set of metrics to be collected

    Choices: cpu, disk, memory, network

Tip

filename: psi4-orion/psi4_orion/psi4_report_torsion.py