This is a small experiment to package HPC applications in JobSet. Since we don't want to require exposing ssh from the containers, we are going to use flux. This requires a little extra prep, but it's fairly easy and worth it! For any of the applications in this repository, here are the setup and usage instructions.
You'll need to create a curve certificate. While we could reuse the same one, this is better to re-generate. The Flux Operator does this for you, and here we will use a container that uses flux.
# Generate a curve.cert in the present working directory
docker run -it --user root -v $PWD/:/home/fluxuser fluxrm/flux-sched:jammy flux keygen /home/fluxuser/curve.cert
# Create a curve.cert config map
kubectl create configmap curve-cert --from-file=curve-cert=curve.certEach workload works by way of installing and configuring flux, and then running your application using it. The alternative is to use MPI, and (personally speaking) I find flux much better to orchestrate, etc. We first need to install JobSet:
kubectl apply --server-side -f https://github.com/kubernetes-sigs/jobset/releases/download/v0.7.0/manifests.yamlTry creating an interactive flux cluster:
kubectl apply -f flux/job.yamlYou'll have an interactive flux cluster!
kubectl logs flux-worker-0-0-xxx...
/opt/conda/bin/flux proxy local:///var/run/flux/local bash
🌀 flux broker --config-path /opt/conda/etc/flux/system/conf.d/broker.toml -Scron.directory=/opt/conda/etc/flux/system/cron.d -Stbon.fanout=256 -Srundir=/var/run/flux -Sbroker.rc2_none -Sstatedir=/opt/conda/etc/flux/system -Slocal-uri=local:///var/run/flux/local -Slog-stderr-level=6 -Slog-stderr-mode=local
This is flux-worker-0-0
# Kubernetes-managed hosts file.
127.0.0.1 localhost
::1 localhost ip6-localhost ip6-loopback
fe00::0 ip6-localnet
fe00::0 ip6-mcastprefix
fe00::1 ip6-allnodes
fe00::2 ip6-allrouters
10.244.3.16 flux-worker-0-0.m.default.svc.cluster.local flux-worker-0-0
broker.info[0]: start: none->join 0.310499ms
broker.info[0]: parent-none: join->init 0.008727ms
cron.info[0]: synchronizing cron tasks to event heartbeat.pulse
job-manager.info[0]: restart: 0 jobs
job-manager.info[0]: restart: 0 running jobs
job-manager.info[0]: restart: checkpoint.job-manager not found
broker.info[0]: rc1.0: running /opt/conda/etc/flux/rc1.d/01-sched-fluxion
sched-fluxion-resource.info[0]: version 0.38.0
sched-fluxion-resource.warning[0]: create_reader: allowlist unsupported
sched-fluxion-resource.info[0]: populate_resource_db: loaded resources from core's resource.acquire
sched-fluxion-qmanager.info[0]: version 0.38.0
broker.info[0]: rc1.0: running /opt/conda/etc/flux/rc1.d/02-cron
broker.info[0]: rc1.0: /opt/conda/etc/flux/rc1 Exited (rc=0) 0.4s
broker.info[0]: rc1-success: init->quorum 0.432494s
broker.info[0]: online: flux-worker-0-0 (ranks 0)
broker.info[0]: online: flux-worker-0-[0-3] (ranks 0-3)
broker.info[0]: quorum-full: quorum->run 0.591215sThat is done with just a Python base container! Note that if you want to interactively connect to a broker, a script is provided:
/flux-connect.sh
# try "flux resource list"You can also run an app, which will complete:
kubectl apply -f lammps/job.yamlSetting up Verlet run ...
Unit style : real
Current step : 0
Time step : 0.1
Per MPI rank memory allocation (min/avg/max) = 215.0 | 215.0 | 215.0 Mbytes
Step Temp PotEng Press E_vdwl E_coul Volume
0 300 -113.27833 437.52122 -111.57687 -1.7014647 27418.867
10 299.38517 -113.27631 1439.2857 -111.57492 -1.7013813 27418.867
20 300.27107 -113.27884 3764.3739 -111.57762 -1.7012246 27418.867
30 302.21063 -113.28428 7007.6914 -111.58335 -1.7009363 27418.867
40 303.52265 -113.28799 9844.84 -111.58747 -1.7005186 27418.867
50 301.87059 -113.28324 9663.0443 -111.58318 -1.7000524 27418.867
60 296.67807 -113.26777 7273.7928 -111.56815 -1.6996137 27418.867
70 292.19999 -113.25435 5533.6428 -111.55514 -1.6992157 27418.867
80 293.58677 -113.25831 5993.4151 -111.55946 -1.6988533 27418.867
90 300.62636 -113.27925 7202.8651 -111.58069 -1.6985591 27418.867
100 305.38276 -113.29357 10085.748 -111.59518 -1.6983875 27418.867
Loop time of 17.2465 on 1 procs for 100 steps with 2432 atoms
Performance: 0.050 ns/day, 479.070 hours/ns, 5.798 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 12.723 | 12.723 | 12.723 | 0.0 | 73.77
Neigh | 0.21998 | 0.21998 | 0.21998 | 0.0 | 1.28
Comm | 0.0074962 | 0.0074962 | 0.0074962 | 0.0 | 0.04
Output | 0.00055908 | 0.00055908 | 0.00055908 | 0.0 | 0.00
Modify | 4.2943 | 4.2943 | 4.2943 | 0.0 | 24.90
Other | | 0.0008124 | | | 0.00
Nlocal: 2432.00 ave 2432 max 2432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 10685.0 ave 10685 max 10685 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 823958.0 ave 823958 max 823958 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 823958
Ave neighs/atom = 338.79852
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:17
broker.info[0]: rc2.0: /opt/conda/bin/flux submit --quiet --watch lmp -v x 2 -v y 2 -v z 2 -in in.reaxc.hns -nocite Exited (rc=0) 18.3s
broker.info[0]: rc2-success: run->cleanup 18.2654s
broker.info[0]: cleanup.0: flux queue stop --quiet --all --nocheckpoint Exited (rc=0) 0.1s
broker.info[0]: cleanup.1: flux resource acquire-mute Exited (rc=0) 0.1s
broker.info[0]: cleanup.2: flux cancel --user=all --quiet --states RUN Exited (rc=0) 0.1s
broker.info[0]: cleanup.3: flux queue idle --quiet Exited (rc=0) 0.1s
broker.info[0]: cleanup-success: cleanup->shutdown 0.322195s
broker.info[0]: children-complete: shutdown->finalize 82.5735ms
broker.info[0]: rc3.0: running /opt/conda/etc/flux/rc3.d/01-sched-fluxion
broker.info[0]: rc3.0: /opt/conda/etc/flux/rc3 Exited (rc=0) 0.2s
broker.info[0]: rc3-success: finalize->goodbye 0.194591s
broker.info[0]: goodbye: goodbye->exit 0.030218ms
Return value for follower worker is 0
🤓 Success! Cleaning up$ kubectl get pods
NAME READY STATUS RESTARTS AGE
lammps-worker-0-0-xgl82 0/1 Completed 0 102s
lammps-worker-0-1-5hjmf 0/1 Completed 0 102s
lammps-worker-0-2-6smhp 0/1 Completed 0 102s
lammps-worker-0-3-c2bft 0/1 Completed 0 102sMore HPC apps coming soon!
HPCIC DevTools is distributed under the terms of the MIT license. All new contributions must be made under this license.
See LICENSE, COPYRIGHT, and NOTICE for details.
SPDX-License-Identifier: (MIT)
LLNL-CODE- 842614