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2349 lines (2312 loc) · 98.9 KB
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hpc_modules:
- name: python/3.12.8-fasrc01
description: Python 3.12 with Anaconda distribution
category: programming
- name: python/3.10.13-fasrc01
description: Python 3.10 with Anaconda distribution
category: programming
- name: R/4.4.3-fasrc01
description: R statistical computing environment
category: programming
- name: R/4.3.3-fasrc01
description: R statistical computing environment
category: programming
- name: julia/1.0.0-ncf
description: Julia high-performance computing language
category: programming
- name: matlab/R2024b-fasrc01
description: MATLAB technical computing platform
category: programming
- name: mathematica/13.3.0-fasrc01
description: Mathematica computational software
category: programming
- name: Anaconda2/2019.10-fasrc01
description: Anaconda Python2 distribution
category: programming
- name: Mambaforge/23.11.0-fasrc01
description: Mamba Python implementation
category: programming
- name: Miniforge3/24.11.3-fasrc02
description: Miniforge Python implementation
category: programming
- name: intelpython/3.9.16-fasrc01
description: Intel distribution of Python
category: programming
- name: gcc/14.2.0-fasrc01
description: GNU Compiler Collection (latest)
category: compiler
- name: gcc/13.2.0-fasrc01
description: GNU Compiler Collection
category: compiler
- name: gcc/12.2.0-fasrc01
description: GNU Compiler Collection
category: compiler
- name: intel/25.0.1-fasrc01
description: Intel OneAPI compilers and tools (latest)
category: compiler
- name: intel/24.2.1-fasrc01
description: Intel OneAPI compilers and tools
category: compiler
- name: nvhpc/24.11-fasrc01
description: NVIDIA HPC SDK compilers
category: compiler
- name: cuda/12.9.1-fasrc01
description: NVIDIA CUDA toolkit (latest)
category: gpu
- name: cuda/12.4.1-fasrc01
description: NVIDIA CUDA toolkit
category: gpu
- name: cuda/11.8.0-fasrc01
description: NVIDIA CUDA toolkit (older stable)
category: gpu
- name: cudnn/9.5.1.17_cuda12-fasrc01
description: NVIDIA cuDNN deep learning library (latest)
category: gpu
- name: cudnn/8.9.2.26_cuda12-fasrc01
description: NVIDIA cuDNN deep learning library
category: gpu
- name: openmpi/4.1.5-fasrc03
description: Open MPI implementation (latest)
category: parallel
- name: openmpi/4.1.4-fasrc01
description: Open MPI implementation
category: parallel
- name: mpich/4.3.0-fasrc01
description: MPICH MPI implementation (latest)
category: parallel
- name: mpich/4.2.2-fasrc01
description: MPICH MPI implementation
category: parallel
- name: intelmpi/2021.14-fasrc01
description: Intel MPI library (latest)
category: parallel
- name: intelmpi/2021.13-fasrc01
description: Intel MPI library
category: parallel
- name: fftw/3.3.10-fasrc01
description: Fastest Fourier Transform in the West
category: library
- name: hdf5/1.14.2-fasrc02
description: HDF5 data model and file format (latest)
category: library
- name: hdf5/1.12.2-fasrc01
description: HDF5 data model and file format
category: library
- name: netcdf-c/4.9.2-fasrc05
description: NetCDF C libraries (latest)
category: library
- name: netcdf-fortran/4.6.1-fasrc01
description: NetCDF Fortran libraries
category: library
- name: netcdf-cxx4/4.3.1-fasrc04
description: NetCDF C++ libraries
category: library
- name: gsl/2.8-fasrc01
description: GNU Scientific Library
category: library
- name: intel-mkl/25.0.1-fasrc01
description: Intel Math Kernel Library (latest)
category: library
- name: openblas/0.3.21-fasrc01
description: Optimized BLAS library
category: library
- name: cmake/3.31.6-fasrc01
description: Cross platform build tool (latest)
category: development
- name: cmake/3.30.3-fasrc01
description: Cross platform build tool
category: development
- name: autoconf/2.71-fasrc01
description: GNU Autoconf build system
category: development
- name: flex/2.6.4-fasrc01
description: Lexical analyzer generator
category: development
- name: jdk/23.0.2-fasrc01
description: Java Development Kit (latest)
category: development
- name: gaussian/16-fasrc04
description: Gaussian computational chemistry software
category: chemistry
- name: QChem/6.1-fasrc01
description: Q-Chem quantum chemistry package
category: chemistry
- name: comsol/6.3-fasrc01
description: COMSOL Multiphysics simulation
category: physics
- name: abaqus/2023-fasrc01
description: Abaqus finite element analysis
category: physics
- name: lumerical-seas/2024R1-fasrc01
description: Lumerical FDTD simulation software
category: physics
- name: rstudio/2024.12.1-fasrc01
description: RStudio IDE for R (latest)
category: datascience
- name: vscode/1.98-fasrc01
description: Visual Studio Code editor (latest)
category: datascience
- name: pycharm-community/2023.1-fasrc01
description: PyCharm Python IDE
category: datascience
- name: knime/5.4.4-fasrc01
description: KNIME data analytics platform
category: datascience
- name: sage/10.3-fasrc01
description: SageMath mathematical software
category: datascience
- name: gurobi/12.0.1-fasrc01
description: Gurobi optimization solver
category: optimization
- name: knitro/13.2.0-fasrc01
description: KNITRO nonlinear optimization solver
category: optimization
- name: magma/2.28.7-fasrc02
description: Magma computational algebra system
category: mathematics
- name: pari/2.15.5-fasrc01
description: PARI/GP number theory system
category: mathematics
cluster_commands:
- name: sbatch
description: Submit batch job to SLURM scheduler
usage: sbatch script.sh
example: sbatch --partition=gpu --gres=gpu:1 my_job.sh
- name: squeue
description: View job queue status
usage: squeue -u username
example: squeue -u $USER --format="%.18i %.9P %.30j %.8u %.8T %.10M %.9l %.6D %R"
- name: scancel
description: Cancel submitted jobs
usage: scancel job_id
example: scancel 12345
- name: sinfo
description: View cluster partition information
usage: sinfo
example: sinfo -p gpu --format="%20P %5a %10l %6t %6c %8z %7m %8d %19N"
- name: salloc
description: Allocate interactive session
usage: salloc --partition=shared --time=2:00:00
example: salloc --partition=gpu --gres=gpu:1 --time=4:00:00 --mem=16G
- name: srun
description: Run commands on allocated nodes
usage: srun command
example: srun --pty bash
- name: module
description: Environment module system
usage: module load/unload/list/avail/spider
example: module load python/3.12.8-fasrc01 cuda/12.9.1-fasrc01
filesystems:
- name: /n/holyscratch01
description: High-performance scratch storage (30-day purge)
type: scratch
usage: Temporary files, large datasets
quota: 100TB default
- name: /n/home_lab
description: Lab group home directories
type: home
usage: Source code, small datasets
quota: 50GB default
- name: /n/holylabs
description: Lab group shared storage
type: shared
usage: Persistent shared data
quota: Varies by lab
- name: /n/holylfs
description: Lustre high-performance filesystem
type: performance
usage: Large-scale parallel I/O
quota: By allocation
partitions:
- name: shared
description: Shared CPU nodes for general computing
max_time: 30-00:00:00
max_nodes: '1'
cores_per_node: '48'
memory_per_node: 192GB
- name: gpu
description: GPU nodes with V100/A100 accelerators
max_time: 7-00:00:00
max_nodes: '4'
gpu_types:
- V100
- A100
memory_per_node: 384GB
- name: gpu_test
description: GPU nodes for testing (shorter jobs)
max_time: 00:30:00
max_nodes: '1'
gpu_types:
- V100
- A100
memory_per_node: 384GB
- name: bigmem
description: High-memory nodes for memory-intensive jobs
max_time: 7-00:00:00
max_nodes: '2'
cores_per_node: '48'
memory_per_node: 1TB
- name: serial_requeue
description: Single-core jobs with preemption
max_time: 30-00:00:00
max_nodes: '1'
preemptible: true
cores_per_node: '1'
job_examples:
basic_cpu:
description: Basic CPU job submission
script: '#!/bin/bash
#SBATCH --job-name=my_job
#SBATCH --partition=shared
#SBATCH --time=4:00:00
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4
#SBATCH --mem=16G
#SBATCH --output=%j.out
#SBATCH --error=%j.err
module load python/3.12.8-fasrc01
python my_script.py
'
gpu_job:
description: GPU job with CUDA
script: '#!/bin/bash
#SBATCH --job-name=gpu_job
#SBATCH --partition=gpu
#SBATCH --gres=gpu:1
#SBATCH --time=2:00:00
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=8
#SBATCH --mem=32G
#SBATCH --output=%j.out
#SBATCH --error=%j.err
module load python/3.12.8-fasrc01 cuda/12.9.1-fasrc01
python gpu_training.py
'
mpi_job:
description: Multi-node MPI job
script: '#!/bin/bash
#SBATCH --job-name=mpi_job
#SBATCH --partition=shared
#SBATCH --nodes=2
#SBATCH --ntasks-per-node=24
#SBATCH --time=8:00:00
#SBATCH --mem-per-cpu=4G
#SBATCH --output=%j.out
#SBATCH --error=%j.err
module load gcc/14.2.0-fasrc01 openmpi/4.1.5-fasrc03
mpirun ./my_mpi_program
'
common_workflows:
interactive_session:
description: Start interactive computing session
steps:
- salloc --partition=shared --time=2:00:00 --mem=8G
- module load python/3.12.8-fasrc01
- python
gpu_interactive:
description: Interactive GPU session for development
steps:
- salloc --partition=gpu_test --gres=gpu:1 --time=30:00 --mem=16G
- module load python/3.12.8-fasrc01 cuda/12.9.1-fasrc01
- nvidia-smi
file_transfer:
description: Transfer files to/from cluster
steps:
- '# From local to cluster:'
- scp file.txt username@login.rc.fas.harvard.edu:/n/home_user/
- '# From cluster to local:'
- scp username@login.rc.fas.harvard.edu:/path/to/file.txt .
best_practices:
- Always specify resource requirements accurately in SLURM scripts
- Use scratch storage (/n/holyscratch01) for temporary files and large datasets
- Load only necessary modules to avoid conflicts
- Test jobs interactively before submitting large batch jobs
- Monitor job progress with squeue and check resource usage
- Clean up scratch files regularly to maintain good cluster citizenship
- Use array jobs for parameter sweeps and multiple similar tasks
- Request appropriate walltime - too short kills jobs, too long delays scheduling
- Use module spider to find detailed information about specific modules
- Check module dependencies and conflicts before loading multiple modules
code_examples:
markdown:
- name: Readme
file_path: src/User_Codes/Parallel_Computing/README.md
language: markdown
description: Code example
file_hash: 6849183ec7b2d3ee7a1d7fe83d8ec6ddbe6c4253cae6dd3123aee0fc281ab6ca
last_modified: 1753385872.216206
file_size: 82
directory: Parallel_Computing
scanned_at: '2025-07-29T19:11:54.821018'
- name: Readme
file_path: src/User_Codes/Parallel_Computing/ScaLAPACK/README.md
language: markdown
description: SBATCH -J scalapack_test SBATCH -o scalapack_test.out
file_hash: b7cb8e589fd819a83e4e9dbd7156e99753ad21cbc47840e1865364641cbee1f1
last_modified: 1753385872.2167878
file_size: 2489
directory: ScaLAPACK
scanned_at: '2025-07-29T19:11:54.833376'
slurm_files:
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/ScaLAPACK/run.sbatch
- name: Readme
file_path: src/User_Codes/Parallel_Computing/MPI/README.md
language: markdown
description: MPI Software on the FASRC cluster GCC + OpenMPI, e.g.,
file_hash: 6e84987fa4acf71bab50f047e71953d816667cf88631089d30d7ce236e0f1cb8
last_modified: 1753385872.111115
file_size: 9370
directory: MPI
scanned_at: '2025-07-29T19:11:54.868333'
slurm_files:
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/MPI/run.sbtach
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/MPI/run_intelmpi.sbatch
- name: Readme
file_path: src/User_Codes/Parallel_Computing/MPI/Example2/README.md
language: markdown
description: Code example
file_hash: 97ade59d9aafd89a024e452e1aeb911314ec71c855393906efb6ccf84abfc627
last_modified: 1753385872.109778
file_size: 2779
directory: Example2
scanned_at: '2025-07-29T19:11:54.896601'
slurm_files:
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/MPI/Example2/run.sbatch
- name: Readme
file_path: src/User_Codes/Parallel_Computing/MPI/Example3/README.md
language: markdown
description: Code example
file_hash: b6aa408c15752d688bb633c60aeff4eb8f8bff2c891bd750bf3562d2bdd4ad2d
last_modified: 1753385872.1102073
file_size: 20449
directory: Example3
scanned_at: '2025-07-29T19:11:54.915972'
slurm_files:
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/MPI/Example3/run.sbatch
- name: Readme
file_path: src/User_Codes/Parallel_Computing/MPI/Example1/README.md
language: markdown
description: Code example
file_hash: e86ba871c1a731282385ac2d02ebb1ec521673f6124c6076b37f3e0bc3005468
last_modified: 1753385872.109375
file_size: 3823
directory: Example1
scanned_at: '2025-07-29T19:11:54.932806'
slurm_files:
- /Users/swinney/Projects/doc-fun/src/User_Codes/Parallel_Computing/MPI/Example1/run.sbatch
- name: Readme
file_path: src/User_Codes/Parallel_Computing/Python/README.md
language: markdown
description: Code example
file_hash: 7bc26024bbc93010c585d83e8801a50bb2b3dfddd8a51c0c5aab97aa3e1eae85
last_modified: 1753385872.1555567
file_size: 59
directory: Python
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