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

aws configure

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:

pcluster configure

Add the following to the end of ~/.parallelcluster/config with the AMI corresponding to your region in the custom_ami field:

[cluster entos]

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

#us-east-1:      ami-0439e6ce564811fee
#us-east-2:      ami-067eeea7b400b5770
#us-west-1:      ami-038f091a212fd4d7f
#us-west-2:      ami-0ee601fe5a9ff56dc
#eu-central-1:   ami-0130a32a4591562e3
#eu-north-1:     ami-075e7d23f7c1f301b
#eu-west-1:      ami-06582d0cc9cdde255
#eu-west-2:      ami-0a5b5220d0b253aa0
#eu-west-3:      ami-02202fb8a092e032b
#ap-northeast-1: ami-0b9221a5b2fd77365
#ap-south-1:     ami-0c3f5d3490aa64f62
#ap-southeast-1: ami-04609c05f33c33546
#sa-east-1:      ami-0963174ecdfde6d8e

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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