How to Install and Uninstall cp2k Package on Ubuntu 16.04 LTS (Xenial Xerus)

Last updated: November 21,2024

1. Install "cp2k" package

This guide let you learn how to install cp2k on Ubuntu 16.04 LTS (Xenial Xerus)


    
        
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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 let you learn how to uninstall cp2k on Ubuntu 16.04 LTS (Xenial Xerus):


    
        
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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 16.04 LTS (Xenial Xerus)

Package: cp2k
Priority: optional
Section: universe/science
Installed-Size: 55128
Maintainer: Ubuntu Developers
Original-Maintainer: Debichem Team
Architecture: amd64
Version: 2.6.2-3
Depends: cp2k-data (= 2.6.2-3), libblacs-openmpi1, libblas3 | libblas.so.3, libc6 (>= 2.14), libelpa3 (>= 2013.11.008), libfftw3-double3, libgcc1 (>= 1:4.0), libgfortran3 (>= 4.6), libint1, liblapack3 | liblapack.so.3, libopenmpi1.10, libscalapack-openmpi1 (>= 1.8.0), libxc1
Filename: pool/universe/c/cp2k/cp2k_2.6.2-3_amd64.deb
Size: 17913554
MD5sum: e81b3cd7d3b977ee566ae031e297b360
SHA1: 2c12654af06b3a5175b036a6f2c14dd718d40793
SHA256: 8da444270bd1a0c9fb48638edb743d7db525de1dae0082f0c24a14144d878b97
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)
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Mixed quantum-classical (QM/MM) simulations:
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* 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
Homepage: http://www.cp2k.org
Bugs: https://bugs.launchpad.net/ubuntu/+filebug
Origin: Ubuntu