I.
Introduction
1.
Cloud9
2.
AWS ParallelCluster
3.
Spack
II.
Setup
1.
No-Tears-Cluster
2.
Cloud9
3.
ParallelCluster
III.
Verify
1.
MPI
2.
SLURM
a. Sleep Submission
3.
Spack
IV.
GROMACS 101
1.
Install
2.
Input Data
3.
Slurm Alloc
V.
GROMACS Benchmark
1.
Install via SLURM
2.
Benchmark benchRIB
aws-led
self-paced
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Running GROMACS on AWS ParallelCluster
> GROMACS Benchmark
GROMACS Benchmark
This chapter will build and run GROMACS in containers.