DOCK on AWS
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DOCK on AWS
- create an account
- create an S3 bucket "results2021"
- within create dockfiles, database.txt output1
- set up the ability to upload. On your client computer you need awscli. you need to set up your credentials. you need to upload. also work on download.
- put someproject.dockfiles.tgz into dockfiles.
- you need to set up credentials for aws.
- go to AWS Batch. use new batch experience.
- set up compute environments. env1. managed. env1. enable computer environment. AWSBatchService role. Spot. maximum on demand price 100. minimum vCPUs 0. max vCPUs 256. desired vCPUs 0. BEST_FIT_PROGRESSIVE.
- set up job queue. queue1.
- set up job definition. jobdef4. EC2. retry 1. execution timeout 14400. image btingle/dockaws:latest . bash . vcpus 1. memory 2048.
- S3_DOCKFILES_LOCATION s3://results2021/dockfiles
- SHRTCACHE /tmp
- AWS_ACCESS_KEY_ID xxxxx
- S3_INPUT_LOCATION s3://btingletestbucket/input
- AWS_SECRET_ACCESS_KEY xxxxx
- S3_OUTPUT_LOCATION s3://btingletestbucket/output1
- AWS_DEFAULT_REGION us-east-2
- Enable privileged mode root.
- log driver awslogs
- go to jobs. submit new job.
- still to follow is
- a. restart / complete all jobs
- b. combine blazing fast
- c. extract mol2 files.
- d. download data
- e. at beginning, set up which databases to dock by curating a list.