fix(hpc): numpy
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3 changed files with 66 additions and 43 deletions
68
docs/HPC.md
68
docs/HPC.md
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@ -9,29 +9,25 @@ Full documentation: <https://docs.hpc.ugent.be/>
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## Initial Environment Setup
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Run **once** after cloning the repository. Ensure you are logged into a **compute node** on `donphan` or `joltik`.
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> [!IMPORTANT]
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> To avoid the **3GB home directory quota limit**, the installation script mirrors your configuration files to **`$VSC_DATA`** (25GB+ quota). The `vsc-venv` tool then automatically creates and manages the environment on the larger partition.
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Run **once** after cloning the repository. This script handles all modules, mirroring, and environment synchronization.
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```bash
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# 1. Start an interactive session (donphan for debug, joltik for training)
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qsub -I -l nodes=1:ppn=8:gpus=1
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# 2. Run the streamlined install script
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# Option A: Interactive (on a compute node)
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module swap cluster/donphan # or joltik
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qsub -I -l nodes=1:gpus=1
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cd "${PBS_O_WORKDIR}"
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bash scripts/hpc/install.sh
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# Option B: Batch (Run in background)
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qsub scripts/hpc/install.sh
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```
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## Interactive Debugging
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You can use the same `install.sh` script to quickly activate your environment for interactive work.
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To activate your environment for interactive work, simply run the same `install.sh` script.
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```bash
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# Request an interactive job
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qsub -I -l nodes=1:ppn=4 -l walltime=1:00:00
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# Change to project directory and run install.sh to sync and activate
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cd "$PBS_O_WORKDIR"
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bash scripts/hpc/install.sh
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```
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@ -40,39 +36,39 @@ bash scripts/hpc/install.sh
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After installation, run these commands to ensure your environment is set up correctly:
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1. **Verify Location**:
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1. **Verify Quota Safety**:
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```bash
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# Confirm that NO 'venvs' folder appeared in your project root
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ls -d venvs 2>/dev/null # Should return 'not found'
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# Confirm the environment is on the data partition
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python -c "import torch; print(torch.__file__)"
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# Expected: /kyukon/data/gent/vsc... or similar
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ls -d venvs 2>/dev/null && echo "FAIL" || echo ">>> PASS: Project root is clean."
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```
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2. **Verify Library Versions (NumPy Fix)**:
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```bash
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python -c "import numpy; print(f'NumPy: {numpy.__version__}')"
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# Expected: 2.x.x (Venv version), not 1.2x (System version)
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```
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3. **Verify GPU Access**:
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```bash
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python -c "import torch, jax; print(f'GPU: {torch.cuda.is_available()}'); print(f'JAX: {jax.devices()}')"
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```
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2. **Verify GPU Access**:
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```bash
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python -c "import torch; import jax; print(f'Torch CUDA: {torch.cuda.is_available()}'); print(f'JAX Devices: {jax.devices()}')"
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```
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*Expected output: `Torch CUDA: True` and `JAX Devices: [CudaDevice(id=0)]`.*
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## PR Verification (Quick Start)
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3. **Verify Home Quota**:
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```bash
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df -h ~ # Should show low usage (< 1GB typically)
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```
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## Submitting Batch Training Jobs
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If you are a reviewer verifying a PR, run this single block:
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```bash
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# Submit to the default cluster (joltik)
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git checkout <pr-branch>
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module swap cluster/donphan
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qsub -I -l nodes=1:gpus=1
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# Inside the interactive session:
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cd "$PBS_O_WORKDIR"
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bash scripts/hpc/install.sh
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python -c "import torch, jax; print(torch.cuda.is_available()); print(jax.devices())"
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exit
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# Verify batch submission
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qsub scripts/hpc/train.pbs
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# To choose a different cluster (e.g. donphan debug) without touching code
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module swap cluster/donphan && qsub scripts/hpc/train.pbs
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```
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The `train.pbs` script automatically handles its own activation using the mirrored configurations on `$VSC_DATA`.
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## Managing Dependencies
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`env/hpc/requirements.txt` is auto-generated from `pyproject.toml`. To regenerate:
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@ -1,11 +1,29 @@
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#!/bin/bash -l
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# scripts/hpc/install.sh
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#
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set -eo pipefail
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# Usage (on any compute node):
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# bash scripts/hpc/install.sh
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#
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# Batch usage:
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# qsub scripts/hpc/install.sh
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echo ">>> Starting HPC Installation in $(hostname)..."
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#PBS -N brittlestar-install
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#PBS -l nodes=1:ppn=1:gpus=1
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#PBS -l walltime=01:00:00
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#PBS -o scripts/hpc/install.o$PBS_JOBID
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#PBS -e scripts/hpc/install.e$PBS_JOBID
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set -euo pipefail
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# Preliminary status echo
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echo ">>> Starting installation job $PBS_JOBID on $(hostname)..."
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if [ -n "$PBS_O_WORKDIR" ]; then
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cd "$PBS_O_WORKDIR"
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fi
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# Mirror configs to $VSC_DATA to avoid home quota limits (3GB)
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# vsc-venv manages environments relative to the requirements file
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PROJ_NAME=$(basename "$PWD")
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HPC_CONFIG_DIR="$VSC_DATA/$PROJ_NAME/env/hpc"
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mkdir -p "$HPC_CONFIG_DIR"
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@ -14,13 +32,17 @@ cp env/hpc/*.txt "$HPC_CONFIG_DIR/"
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module load vsc-venv
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echo ">>> Synchronizing and activating environment (vsc-venv)..."
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set +eo pipefail
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set +euo pipefail
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source vsc-venv --activate \
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--modules "$HPC_CONFIG_DIR/modules.txt" \
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--requirements "$HPC_CONFIG_DIR/requirements.txt"
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set -eo pipefail
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set -euo pipefail
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# Overlay specific NumPy/Protobuf versions to ensure venv precedence
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# Force the venv path to the front of PYTHONPATH to override system modules (e.g. NumPy 1.2x)
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VENV_LIB_DIR="$VIRTUAL_ENV/lib/python$(python -c 'import sys; print(f"{sys.version_info.major}.{sys.version_info.minor}")')/site-packages"
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export PYTHONPATH="$VENV_LIB_DIR:$PYTHONPATH"
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# Overlay modern NumPy/Protobuf versions
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echo ">>> Applying library overlays (NumPy, Protobuf)..."
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pip install --upgrade --no-deps numpy protobuf
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@ -20,7 +20,7 @@ if [ -n "$PBS_O_WORKDIR" ]; then
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cd "$PBS_O_WORKDIR"
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fi
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# Set up storage paths immediately
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# Set up storage paths dynamically
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PROJ_NAME=$(basename "$PWD")
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RUN_ID="brittlestar_${PBS_JOBID}"
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SCRATCH_RUNDIR="$VSC_SCRATCH/runs/$RUN_ID"
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@ -41,12 +41,17 @@ if [ ! -d "$HPC_CONFIG_DIR" ]; then
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exit 1
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fi
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set +eo pipefail
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set +euo pipefail
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source vsc-venv --activate \
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--modules "$HPC_CONFIG_DIR/modules.txt" \
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--requirements "$HPC_CONFIG_DIR/requirements.txt"
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set -euo pipefail
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# Force the venv path to the front of PYTHONPATH to override system modules (e.g. NumPy 1.2x)
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# This is required because VSC system modules are appended to PYTHONPATH and would otherwise shadow your venv
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VENV_LIB_DIR="$VIRTUAL_ENV/lib/python$(python -c 'import sys; print(f"{sys.version_info.major}.{sys.version_info.minor}")')/site-packages"
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export PYTHONPATH="$VENV_LIB_DIR:$PYTHONPATH"
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echo ">>> Starting BrittleStar training..."
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export MUJOCO_GL=egl
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export WANDB_DIR="$SCRATCH_RUNDIR"
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