HPC Cloud Images Available from Tech-X
The Chemistream application can setup remote clusters with Docker images pre-configured with simulation codes and analysis/visualization environments. All of the images contain the environment found in the ‘Base CS’ image. Additional dependencies are shown for each image. The current selection of images includes:
CS + Alfabet
Image including the base-level Chemistream environment and the ALFABET (link) module that uses artificial intelligence (AI) to predict bond-dissociation energies. Also includes the JSME molecular drawer program and the Tensorflow package.
CS + GROMACS
Image including the base-level Chemistream environment and the classical molecular dynamics code GROMACS. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + LAMMPS-multi-AWSEMMD
Image including the base-level Chemistream environment and classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler. The protein force-field AWSEM-MD is included and compiled into LAMMPS. From the AWSEM-MD site: The AWSEM force field grew out of the Associative Memory Hamiltonian (AMH) family of protein modeling potentials, developed over many years by Professor Peter Wolynes and his group at the University of Illinois at Urbana-Champaign, the University of California in San Diego and Rice University.
CS + LAMMPS-multi
Image including the base-level Chemistream environment and classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + NWChem-multi
Image including the base-level Chemistream environment and DFT quantum chemistry code NWChem. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + NWChem+DDEC6-multi
Image including the base-level Chemistream environment, the DFT quantum chemistry code NWChem and the charge analysis code DDEC6. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + NWChem+LAMMPS-multi
Image including the base-level Chemistream environment, the DFT quantum chemistry code NWChem and the classical molecular dynamics code LAMMPS. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + QMCPack-multi
Image including the base-level Chemistream environment and the quantum Monte-Carlo code QMCPack. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + Dalton-multi
Image including the base-level Chemistream environment and the DFT quantum chemistry code Dalton. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + rDock
Image including the base-level Chemistream environment and the rDock molecular docking program.
CS + RLMolecule
Image including the base-level Chemistream environment and the RLMolecule module that uses reinforcement learning (RL) to direct molecular design. Also includes the JSME molecular drawer program and the Tensorflow package.
CS + GraphEnv
Image including the NREL code called graph-env to be used for reinforcement learning (RL).
CS + SPPARKS-multi-ALD
Image including the base-level Chemistream environment and the kinetic Monte-Carlo code SPPARKS compiled with a model for Atomic Layer Deposition (ALD). This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + SPPARKS-multi
Image including the base-level Chemistream environment and the kinetic Monte-Carlo code SPPARKS. This image enables networked remote compute clusters and configures a SLURM scheduler.
CS + Tensorflow
Image including the base-level Chemistream environment and CPU enabled Tensorflow package.
CS + Tensorflow-GPU
Image including the base-level Chemistream environment and the Tensorflow package with a custom configuration needed to enable GPUs for neural network training.