We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
We should add LSF and slurm batch scripts to examples.
The text was updated successfully, but these errors were encountered:
Here's a rudimentary example modified from one of @Lnaden's scripts, though this one seems to depend on MPS:
#!/bin/bash #BSUB -W 24:00 #BSUB -o abl-imatinib-explicit.%J.log #BSUB -env "all, LSB_START_JOB_MPS=Y" #BSUB -n 4 -R "rusage[ngpus_excl_p=1,mem=8]" #BSUB -m ls-gpu #BSUB -J "abl-imatinib-explicit" # Run the simulation with verbose output: #source activate yank16 export PREFIX="explicit" build_mpirun_configfile "yank script --yaml=$PREFIX.yaml" mpiexec.hydra -f hostfile -configfile configfile
Sorry, something went wrong.
I think the LSF part is done now and the slurm part is left.
No branches or pull requests
We should add LSF and slurm batch scripts to examples.
The text was updated successfully, but these errors were encountered: