I. Introduction
1.
Overview
2.
Cloud9
3.
ParallelCluster
4.
Spack
II. Setup
1.
Cloud9
a. Create a Workspace
b. Resize Root Volume
c. Create an IAM role
d. Attach the IAM role
e. Disable Temporary Credentials
2.
S3
3.
ParallelCluster
a. Create Configuration
b. Build
c. Connect
4.
Spack
III. Verify
1.
Spack
2.
MPI
3.
SLURM
a.
Node Allocation
b.
Job Submission
IV. GROMACS
1.
Install
2.
Input Data
3.
Slurm Alloc
4.
Slurm Batch
5.
Visualize
V. GROMCAS Container
1.
Build w/ Spack
2.
Submit w/ SARUS
SysOps
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Running GROMACS on AWS ParallelCluster
>
Setup
>
Cloud9
> Create an IAM role
Create an IAM role for your Workspace
Create an IAM role
Create an IAM role for your Workspace
Head over to the IAM console (
deep link
) and find
create role
(
[2]
) under the
Roles
(
[1]
) section.
Pick the EC2 use-case (
[1]
) and hit
Next
button at the bottom.
Wait for the Permission tab to render and chose
AdministratorAccess
(
[1]
).
Add a tag
aws-workshop
without a value to identify the role for cleanup.
In the final step name the role
aws-workshop-admin
and create the role.