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
Researcher
SysOps
Privacy
|
Site Terms
| © 2020, Amazon Web Services, Inc. or its affiliates. All rights reserved.
Running GROMACS on AWS ParallelCluster
> GROMCAS Container
GROMCAS Container
This chapter will build and run GROMACS in containers.