Global Specifications:

• 1 front-end node
• 63 fresh computing nodes with a total of 1932 cores and 9598 GB RAM
• 36 not-so fresh computing nodes with a total of 464 cores and 1600 GB RAM
• 1 high-performance, low-latency, temporary storage server (15.2 TB)
• 1 persistent storage system (140 TB)
• Low-latency network connection between all servers (Infiniband)
• 10 Gbit connection to the outside world.

6 worstations:

• 116 cores
• 384 GiB RAM
• ~25 TB of storage (total)
GPUs, including K40c GPU from Nvidia

Granted A2 access to 0.5 million core.hours in Navigator for 2021 (Project Ref.: CPCA/A2/6817/2020).

Granted A2 access to 1 million core.hours in Oblivion for 2022 (Project Ref.: 2021.09799.CPCA).

Granted A2 access to 1.7 million core.hours in Navigator for 2023 (Project Ref.: 2022.15802.CPCA).

Applied to A2 access Oblivion for 2024 (Project Ref.: 2023.10404.CPCA).

Applied to A3 access Deucalion (NEW in Portugal) for 2024 (Project Ref.: 2023.13633.CPCA).

Granted access to 1.5 million core.hours in MareNostrum4 for last trimester of 2019 (Project Ref.: QS-2019-2-0034).

Chargemol (external link ; info.)
Performs atomic population analysis to determine density derived electrostatic and chemical net atomic charges, atomic spin moments and effective bond orders.

DFTB+ (external link ; manual)
The DFTB+ code is a fast and efficient versatile quantum mechanical simulation package based on the Density Functional Tight Binding (DFTB) method.

GAMESS-US (external link ; manual)
GAMESS is a program for ab initio molecular quantum chemistry. It can compute SCF wavefunctions with correlation corrections calculated with configuration interaction, second order perturbation theory, and coupled-cluster approaches, as well as the Density Functional Theory approximation. Excited states can be computed as well.

Gaussian (external link ; manual)
Package of molecular mechanics, semi-empirical, Hartree-Fock, density functional theory, post Hartree-Fock, and composite methods. It is possible to calculate many molecular properties: spin-spin coupling constants, g tensors and other hyperfine spectra tensors, (an)harmonic vibration and vibration-rotation coupling, magnetic susceptibilities, electronic circular dichroism, solvent effects, vibrational frequencies, etc.

GROMACS (external link ; manual)
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles. It is primarily designed for biochemical molecules like proteins and lipids that have a lot of complicated bonded interactions.

MKMCXX (external link ; manual)
MKMCXX is a C++ program for constructing microkinetic models.

Multiwfn (external link ; manual)
Multiwfn is an extremely powerful program for realizing electronic wavefunction analyses.

Orca (external link ; manual)
ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry. It features a wide range of quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio. It can also treat environmental and relativistic effects.

Quantum ESPRESSO (external link ; manual)
Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

RASPA 2.0 (external link ; manual)
This software is a general purpose classical simulation package. It can be used for the simulation of molecules in gases, fluids, zeolites, etc.

REPEAT (external link ; info.)
Calculates electrostatic potential fitted partial atomic charges from periodic DFT calculations.

VASP (external link ; manual)
VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW).

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