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:
NERSC-cori
Savio
Lawrencium
NERSC-perlmutter-gpu
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:
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:
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/YOUR_USERNAME/
incar_update:
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:
NERSC-cori
Savio
Lawrencium
NERSC-perlmutter-gpu
_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: [email protected]
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
_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
TBD
_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: [email protected]
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
NERSC
Savio
Lawrenicum
Local
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
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'
TBD
export FW_CONFIG_FILE='/HOME_DIRECTORY_PATH/fw_config/FW_config.yaml'
alias cdconfig='cd ~/fw_config'
Last modified 6mo ago