Psi4 Vacuum Entropy¶
Computes Entropy based on ensemble of conformers with attached energies and Hessians.
Parameter Details¶
Calculation Parameters¶
Frequencies Scaling Factor (decimal) : All frequencies will be scaled by this parameter, allowed values within 0.5-1.0 range, to mimic devations from harmonic approximation.Default: 1.0
CPUs (integer) : The number of CPUs to run this cube withDefault: 1 Min: 1 Max: 128
Cube Metrics (string) : Set of metrics to be collectedChoices: 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
GPUs (integer) : The number of GPUs to run this cube withDefault: 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 secondsDefault: 60 Min: 1 Max: 300
Spot policy (string) : Control cube placement on spot market instancesDefault: ProhibitedChoices: Allowed, Preferred, NotPreferred, Prohibited, Required
Field parameters¶
Extended Log Field (Field Type: StringVec) : Message extended log fieldDefault: Extended Log Field
Input Molecule Field (Field Type: Chem.Mol) : Primary Molecule Field to use as input to the Cube
Log Field (Field Type: String) : Message log fieldDefault: Log Field
Output Molecule Field (Field Type: Chem.Mol) : Primary Molecule Field to use as output to the Cube
Structure index (Field Type: Int) : Integer index for labeling incoming structrure indexes.Default: structure id
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 withDefault: 0 Max: 16
CPUs (integer) : The number of CPUs to run this cube withDefault: 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 instancesDefault: ProhibitedChoices: 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 secondsDefault: 60 Min: 1 Max: 300
Cube Metrics (string) : Set of metrics to be collectedChoices: cpu, disk, memory, network
Tip
filename: psi4-orion/psi4_orion/psi4_cube_vacuum_entropy.py