Rosetta-Sapelo2

Category

Chemistry

Program On

Sapelo2

Version

2022.46.334

Author / Distributor

Please see https://www.rosettacommons.org/

Description

Rosetta is a software suite for macromolecular modeling. Please see https://www.rosettacommons.org/

Running Program

Also refer to Running Jobs on Sapelo2.

For more information on Environment Modules on Sapelo2 please see the Lmod page.

Version 2022.46.334

Compiled with GNU compilers v. 11.2.0 and Intel MPI libraries v. 2021.4.0. It is installed in /apps/eb/Rosetta/2022.46.334-intel-2021b, and the binaries (mpi) are available in /apps/eb/Rosetta/2022.46.334-intel-2021b/bin .

To use this version of rosetta, first load the module with

module load Rosetta/2022.46.334-intel-2021b

This module also loads intel/2021b.

Example of shell scripts to run Rosetta MPI version 2022.46.334 on the batch partition:

To run minirosetta.mpi.linuxiccrelease as a parallel job, using e.g. 2 nodes and 48 cores (24 cores per node) (sub.sh)

#!/bin/bash
#SBATCH --job-name=j_rosetta          # Job name
#SBATCH --partition=batch             # Partition (queue) name
#SBATCH --constraint=EDR              # node feature
#SBATCH --nodes=2                     # Number of nodes
#SBATCH --ntasks=48                   # Number of MPI ranks
#SBATCH --ntasks-per-node=24          # How many tasks on each node
#SBATCH --cpus-per-task=1             # Number of cores per MPI rank 
#SBATCH --mem-per-cpu=500mb           # Memory per processor
#SBATCH --time=48:00:00               # Time limit hrs:min:sec
#SBATCH --output=log.%j.out           # Standard output log
#SBATCH --error=log.%j.err            # Standard error log
#SBATCH --mail-type=END,FAIL          # Mail events (NONE, BEGIN, END, FAIL, ALL)
#SBATCH --mail-user=username@uga.edu  # Where to send mail


cd $SLURM_SUBMIT_DIR

module load Rosetta/2022.46.334-intel-2021b

mpirun minirosetta.mpi.linuxiccrelease [options] 

where [options] needs to be replaced by the options and input files that you want to use. Other parameters of the job, such as the maximum wall clock time, maximum memory, the number of nodes and cores per node, and the email address need to be modified appropriately as well.

Sample job submission command:

sbatch sub.sh

Documentation

Please see https://www.rosettacommons.org/

Installation

• Version 2022.46.334 - Compiled with intel/2021b.

System

64-bit Linux