spack-gromacs.yaml

# Copyright 2022 Google LLC
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
#      http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.

---

blueprint_name: spack-gromacs

vars:
  project_id:  ## Set GCP Project ID Here ##
  deployment_name: spack-gromacs
  region: us-central1
  zone: us-central1-c

# Documentation for each of the modules used below can be found at
# https://github.com/GoogleCloudPlatform/hpc-toolkit/blob/main/modules/README.md

deployment_groups:
- group: primary
  modules:
  - id: network1
    source: modules/network/pre-existing-vpc

  ## Filesystems
  - id: appsfs
    source: modules/file-system/filestore
    use: [network1]
    settings:
      local_mount: /sw

  - id: homefs
    source: modules/file-system/filestore
    use: [network1]
    settings:
      local_mount: /home

  ## Install Scripts
  - id: spack
    source: community/modules/scripts/spack-install
    settings:
      install_dir: /sw/spack
      log_file: /var/log/spack.log
      configs:
      - type: single-config
        scope: defaults
        content: "config:build_stage:/sw/spack/spack-stage"
      - type: file
        scope: defaults
        content: |
          modules:
            default:
              tcl:
                hash_length: 0
                all:
                  conflict:
                    - '{name}'
                projections:
                  all: '{name}/{version}-{compiler.name}-{compiler.version}'
      compilers:
      - gcc@10.3.0 target=x86_64
      packages:
      - intel-mpi@2018.4.274%gcc@10.3.0
      - gromacs@2021.2 %gcc@10.3.0 ^intel-mpi@2018.4.274
      # Uncomment and update the name and path to add a shared or personal Spack
      # cache location to speed up future deployments.
      # spack_cache_url:
      # - mirror_name: gcs_cache
      #   mirror_url: gs://bucket-name/...

  - id: spack-startup
    source: modules/scripts/startup-script
    settings:
      runners:
      - $(spack.install_spack_deps_runner)
      - $(spack.install_spack_runner)

  - id: compute_partition
    source: community/modules/compute/SchedMD-slurm-on-gcp-partition
    use:
    - network1
    - homefs
    - appsfs
    settings:
      partition_name: compute
      max_node_count: 20

  - id: slurm_controller
    source: community/modules/scheduler/SchedMD-slurm-on-gcp-controller
    use:
    - network1
    - homefs
    - appsfs
    - compute_partition
    settings:
      login_node_count: 1

  - id: slurm_login
    source: community/modules/scheduler/SchedMD-slurm-on-gcp-login-node
    use:
    - network1
    - homefs
    - appsfs
    - slurm_controller
    - spack-startup