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
Currently it probably will pick up GPUs, but not very well, nor will it play well with ntomp flags.
The text was updated successfully, but these errors were encountered:
ntomp can be modified in the current version. GPUs however are a headache to me. I allow to pass a gmx_kernel and to modify the simulation execution this way. (see https://github.com/bigginlab/ABFE_workflow/blob/894b9b11ef900bc8d571fbaf325f7bd610e5e43c/abfe/template/gmx_submit_kernels/def_cpu_job.sh and https://github.com/bigginlab/ABFE_workflow/blob/894b9b11ef900bc8d571fbaf325f7bd610e5e43c/abfe/template/gmx_submit_kernels/def_cpu_job_cont.sh )
Sorry, something went wrong.
Can we not define -nb and -pme in the same way?
No branches or pull requests
Currently it probably will pick up GPUs, but not very well, nor will it play well with ntomp flags.
The text was updated successfully, but these errors were encountered: