Persson Group Handbook
  • Persson Group Handbook
  • (Materials Project Handbook)
  • Getting Started
    • Before you Arrive
    • After you Arrive
    • Coming Onsite
    • Getting a Computer
    • Workspace Setup
    • Getting Settled
  • Group Policies
    • Meetings
    • Leave Time
    • Purchasing
    • Travel
    • Writing/Submitting Your Paper
    • Group Agreements
  • Computing
    • Setting up your computer
    • Software
    • High Performance Computing (HPC)
      • NERSC (Perlmutter)
        • Conda Environments
        • Frequently encountered blockers
      • BRC (Savio)
      • LRC (Lawrencium)
      • NREL (Kestrel)
    • Simulation Codes
      • VASP
      • Q-Chem
      • Gaussian
      • OpenMM
      • LAMMPS
      • GROMACS
    • Fireworks & Atomate
      • Setup
      • Fireworks: Advanced Usage
    • Machine Learning (ML)
  • Group Administration
    • Group Meeting Schedule
    • Group Jobs (Fall 2024)
    • Physical Resources (printers, etc.)
    • Undergraduate Research Mentoring
    • Contributing to Handbook
    • Group Roster
  • Group resources
    • Tutorials and Helpful Links
    • Group Member Expertise
    • Professional development
    • Health and wellbeing
  • Graduate Students
    • UAW 4811 Contracts
    • Research Credits (298/299)
    • Course Recommendations
    • How to Qual (MSE)
    • How to Graduate
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  1. Computing

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:
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/users/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:
_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
_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
_fw_name: CommonAdapter
_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
_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
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'
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'
export FW_CONFIG_FILE='/HOME_DIRECTORY_PATH/fw_config/FW_config.yaml'
alias cdconfig='cd ~/fw_config'
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Last updated 7 months ago

Setup
Fireworks: Advanced Usage