uw-ipd / RoseTTAFold2NA

RoseTTAFold2 protein/nucleic acid complex prediction
MIT License
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run_RF2NA.sh :: option to set CPU and MEM requirements #35

Open EricDeveaud opened 1 year ago

EricDeveaud commented 1 year ago

Hello,

run_RF2NA.sh have hardcode values for CPU and MEM requirements.

would it be possible to have either options to set those values, either env var to achieve the same task. this way one can change the requirements to fit his needs without editing the script

let me explain.

I'm trying to install RF2NA on. a cluster on a shared volume mountred readonly. so 1) obviously user can't change CPU//MEM requirements 2) RN2FA will be run troughg slurm allocation. so given the hardcoded values we may have oversubscriotion regarding the cpu and mem requirement. default slurm allocation is 1 CPU // 4G MEM in our setup. slurm allow cpu and mem requirements with eg: -c, --cpus-per-task=ncpus, --mem=MB I am currently able to set the CPU requirements by tweaking the script CPU=8 -> CPU={$SLURM_CPUS_PER_TASK:1} to ensure that RF2NA won't use more CPU than what was allocated. for MEM I have a problem. depending on how slurmjob are run srun//sbatch slurm set or not env var for the requested memory sbatch setSLURM_MEM_PER_NODE and SLURM_MEM_PER_CPU but srun won't ;-(

considering the above it would be usefull to have the ability to set via some mechanism the CPU//MEM requirements of run_RF2NA.sh

regards

Eric