trial_exp_final.sh

#!/bin/bash
#SBATCH --job-name=LrgSklCNN

### e.g. request 4 nodes with 1 gpu each, totally 4 gpus (WORLD_SIZE==4)
### Note: --gres=gpu:x should equal to ntasks-per-node
#SBATCH --nodes=2
#SBATCH --gres=gpu:1
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=10
##SBATCH --nodelist=gn[11,13-23,25,26]
##SBATCH --nodelist=gn[04]
#SBATCH --mem=0
#SBATCH --chdir=/groups/cherkasvgrp/share/progressive_docking/hmslati/plif_cnn/
#SBATCH --output=/groups/cherkasvgrp/share/progressive_docking/hmslati/plif_cnn/%x-%j.out

module purge
module load pytorch-gpu/py3/1.5.0

### change 5-digit MASTER_PORT as you wish, slurm will raise Error if duplicated with others
### change WORLD_SIZE as gpus/node * num_nodes
export MASTER_PORT=12349
export WORLD_SIZE=2

### get the first node name as master address - customized for vgg slurm
### e.g. master(gnodee[2-5],gnoded1) == gnodee2
echo "NODELIST="${SLURM_NODELIST}
master_addr=$(scontrol show hostnames "$SLURM_JOB_NODELIST" | head -n 1)
export MASTER_ADDR=$master_addr
echo "MASTER_ADDR="$MASTER_ADDR

### init virtual environment if needed
source ~/.bashrc
conda activate plifs

### the command to run
srun python -u trial_main_final.py --net cnn