> For the complete documentation index, see [llms.txt](https://materialsproject.gitbook.io/persson-group-handbook/llms.txt). Markdown versions of documentation pages are available by appending `.md` to page URLs; this page is available as [Markdown](https://materialsproject.gitbook.io/persson-group-handbook/computing/atomate-setup.md).

# Fireworks & Atomate

This page describes the setup procedure for using fireworks and atomate on high performance computing systems. These instructions are intended for first time users.

Please see the following subsections on fireworks/atomate setup and usage:

{% tabs %}
{% tab title="NERSC-cori" %}

```yaml
name: NERSC_fworker
category: ''
query: '{}'
env:
    db_file: /global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/db.json
    vasp_cmd: 'srun -n 64 -c 4 --cpu_bind=cores vasp_std'
    gamma_vasp_cmd: 'srun -n 64 -c 4 --cpu_bind=cores vasp_gam'
    scratch_dir: /global/cscratch1/sd/YOUR_USERNAME
    incar_update:
```

{% endtab %}

{% tab title="Savio" %}

```yaml
name: savio_fworker
category: ''
query: '{}'
env:
    db_file: /global/home/users/YOUR_USERNAME/fw_config/db.json
    vasp_cmd: 'mpirun --bind-to core vasp_std'
    gamma_vasp_cmd: 'mpirun --bind-to core vasp_gam'
    scratch_dir: /global/scratch/YOUR_USERNAME/
    incar_update:
```

{% endtab %}

{% tab title="Lawrencium" %}

```yaml
name: lrc_fworker
category: ''
query: '{}'
env:
    db_file: /global/home/users/YOUR_USERNAME/fw_config/db.json
    vasp_cmd: 'mpirun --bind-to core vasp_std'
    gamma_vasp_cmd: 'mpirun --bind-to core vasp_gam'
    scratch_dir: /global/scratch/users/YOUR_USERNAME/
    incar_update:
```

{% endtab %}

{% tab title="NERSC-perlmutter-gpu" %}

```yaml
name: gpu_fworker
category: ''
query: '{}'
env:
    db_file: /global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/db.json
    vasp_cmd: 'srun -n 4 -c 16 --gpu-bind=single:1 vasp_std'
    gamma_vasp_cmd: 'srun -n 4 -c 16 --gpu-bind=single:1 vasp_gam'
    scratch_dir: /pscratch/sd/FIRST_LETTER/YOUR_USERNAME
    incar_update:
```

{% endtab %}
{% endtabs %}

{% tabs %}
{% tab title="NERSC-cori" %}

```yaml
_fw_name: CommonAdapter
_fw_q_type: SLURM
rocket_launch: rlaunch -w /global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/my_fworker.yaml singleshot
nodes: 1
walltime: '24:00:00'
account: matgen
job_name: knl_launcher
signal: SIGINT@60
qos: regular
constraint: 'knl'
pre_rocket: |
            source activate cms
            module load vasp-tpc/5.4.4-knl
            export OMP_PROC_BIND=true
            export OMP_PLACES=threads
            export OMP_NUM_THREADS=1
```

{% endtab %}

{% tab title="Savio" %}

```yaml
_fw_name: CommonAdapter
_fw_q_type: SLURM
rocket_launch: rlaunch -w /global/home/users/YOUR_USERNAME/fw_config/my_fworker.yaml singleshot
nodes: 1
walltime: '24:00:00'
account: co_lsdi
job_name: knl_launcher
queue: savio2_knl
qos: lsdi_knl2_normal
ntasks: 64
pre_rocket: |
            source activate cms
            module load vasp
            export OMP_PROC_BIND=true
            export OMP_PLACES=threads
            export OMP_NUM_THREADS=1
            post_rocket: null
```

{% endtab %}

{% tab title="Lawrencium" %}

<pre class="language-yaml"><code class="lang-yaml"><strong>_fw_name: CommonAdapter
</strong>_fw_q_type: SLURM
rocket_launch: rlaunch -w /global/home/users/YOUR_USERNAME/fw_config/my_fworker.yaml singleshot
nodes: 1
ntasks: 64
queue: cf1
walltime: '06:00:00'
account: lr_mp
job_name: lrc_cpu_launcher
signal: SIGINT@60
qos: condo_mp_cf1
pre_rocket: |
            source activate cms
            module load vasp/6.prerelease
            export OMP_PROC_BIND=true
            export OMP_PLACES=threads
            export OMP_NUM_THREADS=1
</code></pre>

{% endtab %}

{% tab title="NERSC-perlmutter-gpu" %}

```yaml
_fw_name: CommonAdapter
_fw_q_type: SLURM
rocket_launch: rlaunch -w /global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/perlmutter/my_fworker.yaml singleshot
nodes: 1
walltime: '06:00:00'
account: matgen_g
job_name: gpu_launcher
signal: SIGINT@60
qos: regular
constraint: 'gpu'
pre_rocket: |
            source activate cms
            module load vasp/6.2.1-gpu
            export SLURM_CPU_BIND="cores"
            unset MPICH_GPU_SUPPORT_ENABLED
```

{% endtab %}
{% endtabs %}

{% tabs %}
{% tab title="NERSC" %}

```bash
case $NERSC_HOST in
    "cori")
        : # settings for Cori
        module load python/3.9-anaconda-2021.11
	export PMG_VASP_PSP_DIR='/project/projectdirs/matgen/POTCARs'
	export FW_CONFIG_FILE='/global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/FW_config.yaml'
	alias cdconfig='cd ~/fw_config'
        ;;
    "perlmutter")
        : # settings for Perlmutter
        module load python
	export PMG_VASP_PSP_DIR='/global/cfs/cdirs/matgen/POTCARs'
	export FW_CONFIG_FILE='/global/homes/FIRST_LETTER/YOUR_USERNAME/fw_config/perlmutter/FW_config.yaml'
        alias cdconfig='cd ~/fw_config'
        ;;
  esac
```

{% endtab %}

{% tab title="Savio" %}

```bash
module load python/3.8
export PMG_VASP_PSP_DIR=/clusterfs/mp/software/POTCARs
export FW_CONFIG_FILE='/global/home/users/YOUR_USERNAME/fw_config/FW_config.yaml'
alias cdconfig='cd ~/fw_config'
```

{% endtab %}

{% tab title="Lawrenicum" %}

```bash
module load python/3.9.12
export PMG_VASP_PSP_DIR=/clusterfs/mp/software/POTCARs
export FW_CONFIG_FILE='/global/home/users/YOUR_USERNAME/fw_config/FW_config.yaml'
alias cdconfig='cd ~/fw_config'
```

{% endtab %}

{% tab title="Local" %}

```
export FW_CONFIG_FILE='/HOME_DIRECTORY_PATH/fw_config/FW_config.yaml'
alias cdconfig='cd ~/fw_config'
```

{% endtab %}
{% endtabs %}

{% content-ref url="/pages/dL84MlD7hrVQDOnaCeHg" %}
[Setup](/persson-group-handbook/computing/atomate-setup/setup.md)
{% endcontent-ref %}

{% content-ref url="/pages/8W193jvufzkjEXRBUCSG" %}
[Fireworks: Advanced Usage](/persson-group-handbook/computing/atomate-setup/atomate-setup.md)
{% endcontent-ref %}