Use of bindcraft tool

Scientific support
1

hello,
i would like to ask for help if possible, i am trying to run the bindcraft and i did before using the following script:
#!/bin/bash
#SBATCH --partition=gpu
#SBATCH --gres=gpu:l40s:1 # target L40S explicitly
#SBATCH --cpus-per-task=8
#SBATCH --mem=48G # fits on L40S nodes (50 GB)
#SBATCH --time=48:00:00
#SBATCH --exclude=gpu-node-01 # avoid the K80 node that’s unavailable
#SBATCH -o vp28_l40s_%j.out
#SBATCH -e vp28_l40s_%j.err
#SBATCH --job-name=vp28_l40s

module load bindcraft/1.5.1
srun -u python bindcraft.py
--settings './settings_target/vp28_bindcraft_ideal.json'
--filters './settings_filters/peptide_relaxed_filters.json'
--advanced './settings_advanced/peptide_3stage_multimer.json'
however, i tried to use the bindcraft tool for another design but it doesnt show any progess in the
vp28_l40s_%j.out

2

Hello,

The GRES ressource is wrong ?

You could try:

sinfo -Ne -p gpu --format "%.15N %.4c %.7m %G"

But it depends on the platform ? You seem don't have an account ?