slapnap on Biowulf

Description The slapnap container is a tool for using the Compile, Analyze and Tally NAb Panels (CATNAP; Yoon et al. 2015) database to develop predictive models of HIV-1 neutralization sensitivity to one or several broadly neutralizing antibodies (bnAbs).

References:

Documentation
Important Notes

Interactive job
Interactive jobs should be used for debugging, graphics, or applications that cannot be run as batch jobs.

Allocate an interactive session and run the program.
Sample session (user input in bold):

[user@biowulf]$ sinteractive
salloc.exe: Pending job allocation 46116226
salloc.exe: job 46116226 queued and waiting for resources
salloc.exe: job 46116226 has been allocated resources
salloc.exe: Granted job allocation 46116226
salloc.exe: Waiting for resource configuration
salloc.exe: Nodes cn3144 are ready for job

[user@cn3144 ~]$ module load slapnap

[user@cn3144 ~]$  cp -r /usr/local/apps/slapnap/20210507/libexec/lib/ . 
[user@cn3144 ~]$  mkdir -p ./output/ ./dat/analysis ./slfits  
[user@cn3144 ~]$  export SINGULARITYENV_nab="PGT135;CH01" 
[user@cn3144 ~]$  export SINGULARITYENV_outcomes="ic50" 
[user@cn3144 ~]$  run_analysis.sh  
Starting SLAPNAP
Messages, warnings, and errors (if any) will appear in your output directory under VRC01_26Feb2024.log
Checking options
Building analytic data set from CATNAP database
Fitting learners
Compiling results using R Markdown
Returning requested objects
Closing down SLAPNAP. Check your output directory for requested objects.

[user@cn3144 ~]$ exit
salloc.exe: Relinquishing job allocation 46116226
[user@biowulf ~]$

The result html will be in ./output/ dir.

Batch job
Most jobs should be run as batch jobs.

Create a batch input file (e.g. slapnap.sh). For example:

#!/bin/bash
set -e
module load slapnap
slapnap < slapnap.in > slapnap.out

Submit this job using the Slurm sbatch command.

sbatch [--cpus-per-task=#] [--mem=#] slapnap.sh
Swarm of Jobs
A swarm of jobs is an easy way to submit a set of independent commands requiring identical resources.

Create a swarmfile (e.g. slapnap.swarm). For example:

slapnap < slapnap.in > slapnap.out
slapnap < slapnap.in > slapnap.out
slapnap < slapnap.in > slapnap.out
slapnap < slapnap.in > slapnap.out

Submit this job using the swarm command.

swarm -f slapnap.swarm [-g #] [-t #] --module slapnap
where
-g # Number of Gigabytes of memory required for each process (1 line in the swarm command file)
-t # Number of threads/CPUs required for each process (1 line in the swarm command file).
--module slapnap Loads the slapnap module for each subjob in the swarm