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: '{}'
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:
_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
"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
Last updated