Combine two fields¶
Dense conformer generation Cube for QM calculations
Parameter Details¶
Calculation Parameters¶
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
Field 1 (Field Type: Float) : Added to field 2Default: Psi4 Strain Energy (kcal/mol)
Field 2 (Field Type: Float) : Added to field 1Default: Psi4 Interaction Energy (kcal/mol)
New Field (Field Type: Float) : Sum of field 1 and field 2Default: Psi4 strain + interaction energy (kcal)
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
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
Parallel Combine two fields
The parallel version adds these extra parameters.
Number of messages to distribute at a time (integer) : The maximum number of messages to bundle together for a parallel cube.Default: 1 Min: 1 Max: 65535
Maximum Failures (integer) : The maximum number of times to attempt processing a work itemDefault: 10 Min: 1 Max: 100
Autoscale this Cube (boolean) : If True, let Orion manage the parallelism of this CubeDefault: True
Maximum number of Cubes (integer) : The maximum number of concurrently running copies of this CubeDefault: 1000 Min: 1
Minimum number of Cubes (integer) : The minimum number of concurrently running copies of this CubeDefault: 0
Tip
filename: psi4-orion/psi4_orion/psi4_lib_base.py