Paramus Catalog

Brain HPC Nwchem Kernel Start

brain_hpc_nwchem_kernel_start
verified Electronic Structure brain nwchem

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Start interactive shell session in NWChem Docker container

Parameters

NameTypeRequiredDescription
input_data string yes Input data for calculation

Examples

Example NWChem hpc nwchem kernel start

Beginning an interactive quantum chemistry session for multiple calculations

Prompt: “Start an interactive NWChem session”

brain_hpc_nwchem_kernel_start(input_data=...)

Usage notes

  • NWChem HPC module
  • Layer 3 Docker container architecture
  • GPU acceleration available where supported
AIMDExamplekernelnwchemparallel computingplane wavequantum chemistrystart