apiVersion: kubeflow.org/v1alpha2
kind: MPIJob
metadata:
  name: gromacs-benchmark
spec:
  slotsPerWorker: 1
  cleanPodPolicy: Running
  mpiReplicaSpecs:
    Launcher:
      replicas: 1
      template:
         spec:
           imagePullSecrets:
           - name: openshift-psap-dagray-openshift-pull-secret
           #hostNetwork: true
           containers:
           - image: quay.io/openshift-psap/hpc-mpi-gromacs:m5xlarge
             name: gromacs-container
             command:
             - mpirun
             - --allow-run-as-root
             - -np
             - "8"
             - -bind-to
             - none
             - -map-by
             - slot
             - -mca
             - pml
             - ob1
             - -mca
             - btl
             - ^openib
             - /usr/local/gromacs/bin/gmx_mpi
             - mdrun
             - -noconfout
             - -nsteps
             - "800"
             - -resethway
             - -v
             - -ntomp
             - "4"
             - -pin
             - "on"
             - -s
             - "/data/water-cut1.0_GMX50_bare/1536/topol.tpr"
             - -g
             - "/data/md.log"
             volumeMounts:
             - name: persistent-storage
               mountPath: /data
           volumes:
           - name: persistent-storage
             persistentVolumeClaim:
               claimName: fsx-claim
    Worker:
      replicas: 8
      template:
        spec:
          nodeSelector:
            node.kubernetes.io/instance-type: "m5.2xlarge"
          imagePullSecrets:
          - name: openshift-psap-dagray-openshift-pull-secret
          #hostNetwork: true
          containers:
          - image: quay.io/openshift-psap/hpc-mpi-gromacs:m5xlarge
            name: gromacs-container
            resources:
              limits:
                memory: "4000Mi"
                cpu: "4100m"
              requests:
                memory: "4000Mi"
                cpu: "4100m"
            volumeMounts:
            - name: persistent-storage
              mountPath: /data
          volumes:
          - name: persistent-storage
            persistentVolumeClaim:
              claimName: fsx-claim