SUBDOCK on C7

These are C7 specific notes for running SUBDOCK with DOCK 3.8 on Cluster 7. For the full SUBDOCK reference, see SUBDOCK_DOCK3.8.

What SUBDOCK does

SUBDOCK submits many DOCK jobs to a scheduler. On C7, the scheduler is SLURM, so SUBDOCK submits jobs with sbatch.

Main C7 Rule

C7 uses SLURM. Do not use SGE on C7.

Load Dock on C7

module load dock
echo $DOCK_INSTALL_PATH
echo $DOCKBASE

The DOCK executable is usually:

${DOCK_INSTALL_PATH}/dock3/dock64

Required SUBDOCK variables

export EXPOST_DEST=/path/to/output
export INPUT_SOURCE=/path/to/split_database_index
export DOCKFILES=/path/to/dockfiles
export DOCKEXEC=${DOCK_INSTALL_PATH}/dock3/dock64