User Guide

Connection

Connection to the ICCS computing cluster is provided via the SSH protocol with two-factor authentication (2FA) through the server west3.icmp.lviv.ua, which serves as the cluster master node.

Access is granted only to authorised users after registration and approval of their user account. When connecting to the cluster, users must complete the standard authentication procedure, which includes:

• entering their username and password;

• confirming the login using a one-time password (OTP).

Slurm Workload Manager

The ICCS computing cluster uses SLURM - the Slurm Workload Manager - to manage computational jobs. 
(Simple Linux Utility for Resource Management, https://slurm.schedmd.com).

Slurm provides:

• allocation of computing resources among users;

• job scheduling and execution through queues;

• control of CPU, GPU, and memory usage;

• monitoring of job status and the state of cluster nodes.

All computational jobs must be submitted and executed exclusively through Slurm. Direct execution of programs on compute nodes or on the head node is prohibited.

Users may:

• submit jobs to the queue using commands sbatch or srun;

• check the status of jobs using squeue;

• obtain information about available resources using (sinfo);

• terminate or cancel jobs using (scancel)

For correct and efficient use of the cluster, users are advised to:

• specify the requested resources correctly, including the number of CPUs, memory size, and GPUs;

• use job scripts to run computational tasks;

• avoid excessive use of resources and the submission of an excessive number of jobs;

• regularly check the status of their jobs.

Data Storage

Users of the ICCS computing cluster are provided with disk space for storing computational results and intermediate data in directory /scratch/users.

Directory /scratch/users/ is intended for temporary storage of data generated during computational jobs.

Users are advised to:

• store in /scratch/users/ only data related to active computational tasks;

• regularly transfer important results to long-term storage;

• avoid using /scratchfor permanent data storage or backups;

• note that data not used for a long period may be automatically deleted.

Software and Module Environment

The ICCS computing cluster uses Environment Modules, which enable users to configure their runtime environment flexibly, load the required software packages, and avoid conflicts between different versions of libraries, compilers, and other software components.

To view the available software modules, use the commandmodule avail module load. 
To load the required modules, use module load [module name].

The module environment includes:

• compilers (GNU Compiler Collection: gcc, g++, gfortan);

• MPI library (OpenMPI);

• GPU tools (CUDA);

• mathematical libraries, such as GSL, OpenBLAS, ScaLAPACK, FFTW, PETSc, Trilinos, and others;

• software build and management tools, including CMake, EasyBuild, and Spack;

• various libraries and utilities;

• simulation software packages, such as GROMACS, LAMMPS, and others.

More detailed information on using the ICCS cluster is provided by the Support Team.