Rouge

Rouge
Installed	March 2021
Operating System	Linux (Centos 7.6)
Number of Nodes	20
Interconnect	Infiniband (2xEDR)
Ram/Node	512 GB
Cores/Node	48
GPUs/Node	8 MI50-32GB
Login/Devel Node	rouge-login01
Vendor Compilers	rocm/gcc
Queue Submission	slurm

Specifications

The Rouge cluster was donated to the University of Toronto by AMD as part of their COVID-19 support program. The cluster consists of 20 x86_64 nodes each with a single AMD EPYC 7642 48-Core CPU running at 2.3GHz with 512GB of RAM and 8 Radeon Instinct MI50 GPUs per node.

The nodes are interconnected with 2xHDR100 Infiniband for MPI communications and disk I/O to the SciNet Niagara filesystems. In total this cluster contains 960 CPU cores and 160 GPUs.

Questions about its use or problems should be sent to support@scinet.utoronto.ca.

Getting started on Rouge

Rouge can be accessed directly.

ssh -Y MYCCUSERNAME@rouge.scinet.utoronto.ca

Rouge login node rouge-login01 can also be accessed via Niagara cluster.

ssh -Y MYCCUSERNAME@niagara.scinet.utoronto.ca
ssh -Y rouge-login01

Storage

The filesystem for Rouge is currently shared with Niagara cluster. See Niagara Storage for more details.

Loading software modules

You have two options for running code on : use existing software, or compile your own. This section focuses on the former.

Other than essentials, all installed software is made available using module commands. These modules set environment variables (PATH, etc.), allowing multiple, conflicting versions of a given package to be available. A detailed explanation of the module system can be found on the modules page.

Common module subcommands are:

• module load <module-name>: load the default version of a particular software.
• module load <module-name>/<module-version>: load a specific version of a particular software.
• module purge: unload all currently loaded modules.
• module spider (or module spider <module-name>): list available software packages.
• module avail: list loadable software packages.
• module list: list loaded modules.

Along with modifying common environment variables, such as PATH, and LD_LIBRARY_PATH, these modules also create a SCINET_MODULENAME_ROOT environment variable, which can be used to access commonly needed software directories, such as /include and /lib.

There are handy abbreviations for the module commands. ml is the same as module list, and ml <module-name> is the same as module load <module-name>.

Available compilers and interpreters

• The Rocm module has to be loaded first for GPU software.
• To compile mpi code, you must additionally load an openmpi module.

Software

GROMACS

The HIP version of GROMACS 2020.3 (better performance than OpenCL version) is provided by AMD in a container. Currently it is suggested to use a single GPU for all simulations. Job example:

#!/bin/bash
#SBATCH --time=1:00:00
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1

export SINGULARITY_HOME=$SLURM_SUBMIT_DIR

singularity exec -B /home -B /scratch --env OMP_PLACES=cores /scinet/rouge/amd/containers/gromacs.rocm401.ubuntu18.sif gmx mdrun -pin off -ntmpi 1 -ntomp 6 ......

# setting '-ntomp 4' might give better performance, do your own benchmark. not recommended to set larger than 6 for single GPU job
# if you worry about 'GPU update with domain decomposition lacks substantial testing and should be used with caution.' warning message (if there is any), add '-update cpu' to override

NAMD

The HIP version of NAMD (3.0a) is provided by AMD in a container. Currently it is suggested to use a single GPU for all simulations. Job example:

#!/bin/bash
#SBATCH --time=1:00:00
#SBATCH --nodes=1
#SBATCH --gpus-per-node=1

export SINGULARITY_HOME=$SLURM_SUBMIT_DIR

singularity exec -B /home -B /scratch --env LD_LIBRARY_PATH=/opt/rocm/lib:/.singularity.d/libs /scinet/rouge/amd/containers/namd.rocm401.ubuntu18.sif namd2 +idlepoll +p 12 stmv.namd
# do not set +p flag larger than 12, there are only 6 cores (12 threads) per single GPU job.