Package: cp2k (8.1-9)

[ Source: cp2k  ]

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 (SGCP))

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).

Other Packages Related to cp2k

• dep: cp2k-data (= 8.1-9)

  Ab Initio Molecular Dynamics (data files)

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libblis3-openmp, libblis3-pthread, libblis3-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libc6 (>= 2.29)

  GNU C könyvtár: megosztott könyvtárak
  also a virtual package provided by libc6-udeb

• dep: libelpa15 (>= 2019.11.001)

  Eigenvalue SoLvers for Petaflop-Applications

• dep: libfftw3-double3 (>= 3.3.5)

  Library for computing Fast Fourier Transforms - Double precision

• dep: libgcc-s1 (>= 4.0) [not i386, mipsel]

  GCC támogató programkönyvtár

  dep: libgcc-s1 (>= 4.2) [mipsel]

  dep: libgcc-s1 (>= 7) [i386]

• dep: libgfortran5 (>= 10)

  Runtime library for GNU Fortran applications

• dep: libgomp1 (>= 6)

  GCC OpenMP (GOMP) support library

• dep: libint2-2

  Computation Chemistry Integral Evaluation Library

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libopenmpi3 (>= 4.1.0)

  high performance message passing library -- shared library

• dep: libscalapack-openmpi2.1 (>= 2.1.0)

  Scalable Linear Algebra Package - Shared libs for OpenMPI

• dep: libsymspg1 (>= 1.16.1)

  C library for crystal symmetry determination

• dep: libxc5 (>= 4.2.1)

  Library of Exchange-Correlation Functionals

Download cp2k

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	14,829.7 kB	46,027.0 kB	[list of files]
arm64	14,424.4 kB	33,766.0 kB	[list of files]
armel	13,884.8 kB	41,270.0 kB	[list of files]
armhf	12,564.8 kB	26,693.0 kB	[list of files]
i386	12,213.5 kB	44,956.0 kB	[list of files]
mips64el	14,644.4 kB	40,614.0 kB	[list of files]
mipsel	15,374.7 kB	42,864.0 kB	[list of files]
ppc64el	16,460.1 kB	40,654.0 kB	[list of files]
s390x	12,652.8 kB	42,870.0 kB	[list of files]