How to Install and Uninstall cp2k Package on Ubuntu 20.10 (Groovy Gorilla)

Last updated: December 25,2024

1. Install "cp2k" package

Please follow the instructions below to install cp2k on Ubuntu 20.10 (Groovy Gorilla)


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                cp2k
            
                    
    
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2. Uninstall "cp2k" package

This guide covers the steps necessary to uninstall cp2k on Ubuntu 20.10 (Groovy Gorilla):


    
        
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                sudo apt remove
            
                        
                cp2k
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the cp2k package on Ubuntu 20.10 (Groovy Gorilla)

Package: cp2k
Architecture: amd64
Version: 6.1-3ubuntu2
Priority: optional
Section: universe/science
Origin: Ubuntu
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Installed-Size: 86439
Depends: cp2k-data (= 6.1-3ubuntu2), libblas3 | libblas.so.3, libc6 (>= 2.29), libelpa4 (>= 2013.11.008), libfftw3-double3 (>= 3.3.5), libgcc-s1 (>= 4.0), libgfortran5 (>= 8), liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.0.3~rc4), libscalapack-openmpi2.1 (>= 2.1.0), libxc5 (>= 4.2.1)
Filename: pool/universe/c/cp2k/cp2k_6.1-3ubuntu2_amd64.deb
Size: 27750356
MD5sum: 6c820cbd7eba1462222713d346b3c884
SHA1: 0b798d2ffee19bbb93c6f36eae3363b17ae24356
SHA256: f330f79ccb977df2d3fd0f864c0dd3875f7a30396d183cfd87666de76b41ba9a
SHA512: d51ef293986d6d2b28d2d828d18d7f3b4c968d9fa08becadaec85c5a132d20fcf3473a7dcbbdceb2b1807bb7c0ce286c68e84c9625955814d4888fb674a08964
Homepage: http://www.cp2k.org
Description-en: Ab Initio Molecular Dynamics
CP2K is a program to perform simulations of solid state, liquid, molecular and
biological systems. It is especially aimed at massively parallel and linear
scaling electronic structure methods and state-of-the-art ab-initio molecular
dynamics (AIMD) simulations.
.
CP2K is optimized for the mixed Gaussian and Plane-Waves (GPW) method based on
pseudopotentials, but is able to run all-electron or pure plane-wave/Gaussian
calculations as well. Features include:
.
Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:
.
* Density-Functional Theory (DFT) energies and forces
* Hartree-Fock (HF) energies and forces
* Moeller-Plesset 2nd order perturbation theory (MP2) energies and forces
* Random Phase Approximation (RPA) energies
* Gas phase or Periodic boundary conditions (PBC)
* Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
potential plane-waves (PW), and a mixed Gaussian and (augmented) plane wave
approach (GPW/GAPW)
* Norm-conserving, seperable Goedecker-Teter-Hutter (GTH) and non-linear core
corrected (NLCC) pseudopotentials, or all-electron calculations
* Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5,
PW92 and PADE
* Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and
HCTH120 as well as the meta-GGA XC functional TPSS
* Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including
B3LYP, PBE0 and MCY3
* Double-hybrid XC functionals including B2PLYP and B2GPPLYP
* Additional XC functionals via LibXC
* Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
* Non-local van der Waals corrections for XC functionals including B88-vdW,
PBE-vdW and B97X-D
* DFT+U (Hubbard) correction
* Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
(DDAPC) charges, for HFX via Auxiliary Density Matrix Methods (ADMM) and
for MP2/RPA via Resolution-of-identity (RI)
* Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS)
matrix computation
* Orbital Transformation (OT) or Direct Inversion of the iterative subspace
(DIIS) self-consistent field (SCF) minimizer
* Local Resolution-of-Identity Projector Augmented Wave method (LRIGPW)
* Absolutely Localized Molecular Orbitals SCF (ALMO-SCF) energies for linear
scaling of molecular systems
* Excited states via time-dependent density-functional perturbation theory
(TDDFPT)
.
Ab-initio Molecular Dynamics:
.
* Born-Oppenheimer Molecular Dynamics (BOMD)
* Ehrenfest Molecular Dynamics (EMD)
* PS extrapolation of initial wavefunction
* Time-reversible Always Stable Predictor-Corrector (ASPC) integrator
* Approximate Car-Parrinello like Langevin Born-Oppenheimer Molecular Dynamics
(Second-Generation Car-Parrinello Molecular Dynamics)
.
Mixed quantum-classical (QM/MM) simulations:
.
* Real-space multigrid approach for the evaluation of the Coulomb
interactions between the QM and the MM part
* Linear-scaling electrostatic coupling treating of periodic boundary
conditions
* Adaptive QM/MM
.
Further Features include:
.
* Single-point energies, geometry optimizations and frequency calculations
* Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB)
for minimum energy path (MEP) calculations
* Global optimization of geometries
* Solvation via the Self-Consistent Continuum Solvation (SCCS) model
* Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
and PM6 parametrizations, density-functional tight-binding (DFTB) and
self-consistent-polarization tight-binding (SCP-TB), with or without
periodic boundary conditions
* Classical Molecular Dynamics (MD) simulations in microcanonical ensemble
(NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling
through velocity rescaling (CSVR) thermostats
* Metadynamics including well-tempered Metadynamics for Free Energy
calculations
* Classical Force-Field (MM) simulations
* Monte-Carlo (MC) KS-DFT simulations
* Static (e.g. spectra) and dynamical (e.g. diffusion) properties
* ATOM code for pseudopotential generation
* Integrated molecular basis set optimization
.
CP2K does not implement conventional Car-Parrinello Molecular Dynamics (CPMD).
Description-md5: c05a99ab761320de8a5fdc859d6fb13b