Software at HPC

Available Compilers & Softwares

GCC

gcc gfortran
Commonly used for compiling serial & parallel programs.
gcc input.c -o a.out -lm

OpenMPI / MPICH with GCC
Supports: MPI parallel programs

To check available modules:
$module avail

Load OpenMPI:
$module load mpi/openmpi-x86_64

Intel Compiler 2025 (with MPI/OpenMP support)
Optimized compiler for high-performance computing.

Load environment:
source /opt/soft/share/intel/oneapi25/setvars.sh intel64

Compile program:
$icx input.c -o a.out

Include library path (in submission script):
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/opt/soft/share/intel/oneapi25/compiler/2025.0/lib/

MATLAB 2024

Software for scientific computing, simulations, and data analysis.
Add MATLAB to PATH:
export PATH=$PATH:/opt/soft/share/matlab2024/bin

LAMMPS (Molecular Dynamics Simulator)
Used for materials science & molecular dynamics simulations.
Add LAMMPS to PATH:
export PATH=$PATH:/opt/soft/share/lammps-static/bin

GROMACS (Molecular Dynamics Package)
Widely used for biomolecular simulations.
Run with:
gmx