43 lines
1.2 KiB
Bash
Executable File
43 lines
1.2 KiB
Bash
Executable File
#!/bin/bash
|
|
#SBATCH -p gpu-week
|
|
#SBATCH -t 2-00:00:00
|
|
#SBATCH -J alphafold
|
|
#SBATCH --gres=gpu:1
|
|
#SBATCH -J alphafold
|
|
#SBATCH -n 1
|
|
#SBATCH -c 10
|
|
|
|
# Alphafold submission script for the merlin cluster
|
|
# Usage: sbatch [slurm_opts] alphafold_merlin.sh [options] fasta_file
|
|
#
|
|
# OPTIONS
|
|
# All alphafold options are set automatically, but can be overwritten.
|
|
# Some common options:
|
|
#
|
|
# --max_template_date=YYYY-MM-DD (default: today)
|
|
# --output_dir (default: current directory)
|
|
# --helpfull List all options
|
|
#
|
|
# 2021-12-22 Spencer Bliven, D.Ozerov
|
|
#
|
|
|
|
export ALPHAFOLD_DATA=/das/work/common/opt/alphafold/data_2.1.1/versions/latest
|
|
|
|
# Need at least rc6 to see alphafold
|
|
PMODULES_VERSION=1.0.0rc10;
|
|
source /opt/psi/config/profile.bash;
|
|
|
|
module --version
|
|
|
|
module purge
|
|
module use MX unstable Programming
|
|
module load alphafold/2.1.1
|
|
conda activate "${ALPHAFOLD_ENV:?"Error: ALPHAFOLD_ENV not set. Try 'module use MX unstable; module load alphafold'"}"
|
|
|
|
echo "hostname=$(hostname)"
|
|
echo "python=$(which python)"
|
|
echo "ALPHAFOLD_DATA=$(realpath "$ALPHAFOLD_DATA")"
|
|
|
|
python "${ALPHAFOLD_DIR:?Error loading module}/bin/alphafold_runner.py" -v 0 "$@"
|
|
|