Viewing LAMMPS Results

Viewing LAMMPS results saved to a persistent volume

The run of the stock LAMMPS workflow template saves results to a persistent volume. You can access and post-process these results from other Fuzzball workflows by mounting the same persistent volume in other Fuzzball workflows like, for example, Jupyter or an interactive shell. In the following example we will use the Fuzzball CLI to start a workflow that will sleep until it times out or we stop it and then connect to it to access the LAMMPS results

$ cat <<EOF > shell.fz
version: v1
volumes:
  data:
    reference: volume://user/persistent
jobs:
  shell:
    image:
      uri: docker://rockylinux:9
    mounts:
      data:
        location: /data
    env:
      - "PS1=(fuzzball)$ "
    cwd: /data/results
    command:
      - /bin/bash
      - "-c"
      - sleep 8h
    resource:
      cpu:
        cores: 1
        threads: true
      memory:
        size: 2GiB
    policy:
      timeout:
        execute: 8h
EOF

$ fuzzball workflow start shell.fz
Workflow "ed24d154-4bd5-4695-b458-7f821710e4a7" started.

$ fuzzball workflow describe ed24d154-4bd5-4695-b458-7f821710e4a7
Name:      shell.fz
Email:     wresch@ciq.com
UserId:    87145648-b830-4291-ab7e-40880d61334e
Status:    STAGE_STATUS_STARTED
Cluster:   fuzzball-aws-stable
Created:   2025-04-23 01:45:59PM
Started:   2025-04-23 01:45:59PM
Finished:  N/A
Error:


Stages:
KIND     | STATUS   | NAME                                 | STARTED               | FINISHED
Workflow | Started  | ed24d154-4bd5-4695-b458-7f821710e4a7 | 2025-04-23 01:45:59PM | N/A
Volume   | Finished | data                                 | 2025-04-23 01:46:00PM | 2025-04-23 01:46:32PM
Image    | Finished | docker://rockylinux:9                | 2025-04-23 01:46:00PM | 2025-04-23 01:46:21PM
Job      | Started  | shell                                | 2025-04-23 01:48:48PM | N/A

The workflow is running and you can connect to it like so:

$ fuzzball workflow exec --tty ed24d154-4bd5-4695-b458-7f821710e4a7 shell /bin/bash

(fuzzball)$ pwd
/data/results

(fuzzball)$ ls -lht /data/results/lammps_cpu/
total 844M
-rw-rw-r--. 1 user group  15M Apr 25 15:03 faa08e43-30e6-4fa3-b820-76b0d1d7517e-lj-my-first-input.tar.gz
...

(fuzzball)$ exit

$ fuzzball workflow stop ed24d154-4bd5-4695-b458-7f821710e4a7

Viewing LAMMPS results saved to S3

In a previous section, we showed how to create a modified workflow template that saved its LAMMPS result file to AWS S3. To download this results file to your workstation and view it is to use the AWS CLI. If you do not have the AWS CLI installed, please see the AWS CLI installation instructions for more information.

Using the AWS CLI command aws s3 cp, the result file can be downloaded to your workstation. The command below copies the result file at S3 URI s3://<bucket>/<path...>/{{.RunName}}.tar.gz to your working directory.

$ aws s3 cp s3://co-ciq-misc-support/results/lj-my-first-input.tar.gz .

From there you can use any standard tools to view, parse or process the output.