Cloud entos for academic use
entos is available free of charge for academic use. All you need is an AWS account to pay the computing costs. Running in the cloud ensures that you are always updated with the latest features.
Run entos at scale in a familiar cluster environment.
entos may be setup through AWS ParallelCluster using the AWS command line tools.
pip install awscli
pip install aws-parallelcluster
Create a key to log in to the cluster and save the resulting private key:
aws ec2 create-key-pair --key-name entos
Setup basic pcluster configuration:
Add the following to the end of ~/.parallelcluster/config with the AMI corresponding to your region in the custom_ami field:
key_name = entos
vpc_settings = public
scheduler = slurm
compute_instance_type = c5.xlarge # 4 CPU, 8 GB mem
initial_queue_size = 2
max_queue_size = 2 # maximum number of nodes
custom_ami = # Select from the list below
Launch the cluster (this takes about 10 minutes):
pcluster create entos --cluster-template entos
Login to the cluster:
pcluster ssh entos -i <path to private key>
ParallelCluster provides a full SLURM environment. For example, run a simple entos job with:
srun entos -s "xtb( structure( molecule = water ))"
Copyright © 2017 – 2019, California Institute of Technology and University of Bristol based on work supported by the U.S. Department of Energy Award Number DE-SC0004993 and Engineering and Physical Sciences Research Council (EPSRC) (grants EP/M013111/1, EP/P022308/1, EP/R011656/1, EP/R014493/1); the EPSRC Centre for Doctoral Training in Theory and Modeling in the Chemical Sciences (EP/L015722/1); the Royal Society Newton International Fellowship programme. All rights reserved.
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