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:

name: NERSC_fworker
category: ''
query: '{}'
    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
_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
case $NERSC_HOST in
        : # 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'
        : # 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'

Last updated