diff --git a/docs/content/docs/quick-start.mdx b/docs/content/docs/quick-start.mdx index 7f38376..b8422cf 100644 --- a/docs/content/docs/quick-start.mdx +++ b/docs/content/docs/quick-start.mdx @@ -99,6 +99,10 @@ nextflow run workflows/simulate.nf \ --config_yaml output_systems/sample_input.yaml ``` + +The shipped `simulate.config` contains SLURM settings tuned for a specific cluster. Edit this file to match your HPC environment before running. See [Running on HPC Clusters](/docs/user-guide/running-on-hpc) for details. + + diff --git a/docs/content/docs/user-guide/tutorial-mixedbox-campaign.mdx b/docs/content/docs/user-guide/tutorial-mixedbox-campaign.mdx index d5683a9..4f77c09 100644 --- a/docs/content/docs/user-guide/tutorial-mixedbox-campaign.mdx +++ b/docs/content/docs/user-guide/tutorial-mixedbox-campaign.mdx @@ -146,6 +146,10 @@ nextflow run workflows/simulate.nf \ --config_yaml tutorial_campaign/mixedbox_chain_length_series_20.yaml ``` + +The shipped `simulate.config` contains SLURM settings tuned for a specific cluster. Edit this file to match your HPC environment before running. See [Running on HPC Clusters](/docs/user-guide/running-on-hpc) for details. + + This executes the fixed sequence implemented in `workflows/simulate.nf`: 1. minimization diff --git a/docs/content/docs/user-guide/workflows.mdx b/docs/content/docs/user-guide/workflows.mdx index bb3e656..4be6dce 100644 --- a/docs/content/docs/user-guide/workflows.mdx +++ b/docs/content/docs/user-guide/workflows.mdx @@ -50,6 +50,10 @@ nextflow run workflows/simulate.nf \ --config_yaml results/systems.yaml ``` + +The shipped `simulate.config` contains SLURM settings (queue name, module loads, GPU/CPU/memory requests) tuned for a specific cluster. Edit this file to match your HPC environment before running. See [Running on HPC Clusters](/docs/user-guide/running-on-hpc) for guidance. + + `simulate.nf` executes this fixed sequence for each hash listed in the summary YAML: 1. Minimization using `em.mdp`