Viewing LAMMPS Results

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

$ fuzzball run --image docker://rockylinux:9 --volume user/persistent:/data --tty -- /bin/bash
Workflow "4489d93f-b2a8-4255-bc68-b41842dbe4c5" started.
Waiting for job to start...

(fuzzball:/)$ cd /data/results/lammps_cpu

(fuzzball:/data/results/lammps_cpu)$ ls -lh
total 15M
-rw-rw-r--. 1 root 100114 15M Apr  6 18:25 6ee091f5-900b-4264-8ea4-a506326a674d-lj-my-first-input.tar.gz
(fuzzball:/data/results/lammps_cpu)$ tar -xzf 6ee091f5-900b-4264-8ea4-a506326a674d-lj-my-first-input.tar.gz

(fuzzball:/data/results/lammps_cpu)$ ls -lh lj-my-first-input/ | head -5
total 18M
-rw-rw-r--. 1 root 100114 128K Apr  6 18:25 dump.1000.jpg
-rw-rw-r--. 1 root 100114 129K Apr  6 18:25 dump.10000.jpg
-rw-rw-r--. 1 root 100114 130K Apr  6 18:25 dump.10100.jpg
-rw-rw-r--. 1 root 100114 129K Apr  6 18:25 dump.10200.jpg

(fuzzball:/data/results/lammps_cpu)$ exit

In a previous section, we showed how to create a modified workflow template that saved its LAMMPS result file to AWS S3. One method to download the 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.