Package: cp2k (2.2.426-8)

[ 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-inito molecular dynamics (AIMD) simulations. Features include:

Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module:

 * Density-Functional Theory (DFT) Calculations with various Exchange-
   Correlation (XC) functionals
 * Hartree-Fock (HF) Calculations
 * Gas phase or Periodic boundary conditions (PBC)
 * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo-
   potential plane-waves (PW), augmented plane waves (APW) and a mixed
   Gaussian and (augmented) plane wave approach (GPW / GAPW)
 * Pseudo-Potentials (PP) including the norm-conserving, seperable
   Goedecker-Teter-Hutter (GTH) PP
 * 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
 * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models
 * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges
   (DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM)
 * 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
 * Excited states via time-dependent DFT (TDDFT)

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-Parinello like Langevin Born-Oppenheimer 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

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
 * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL
   and PM6 parametrizations and density-functional tight-binding (DFTB), 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
 * HFX module for linear-scaling MD simulations using hybrid functionals
 * Static (e.g. spectra) and dynamical (e.g. diffusion) properties

CP2K does not implement Car-Parinello Molecular Dynamics (CPMD).

Other Packages Related to cp2k

• dep: cp2k-data (= 2.2.426-8)

  Ab Initio Molecular Dynamics (data files)

• dep: libblacs-mpi1

  Basic Linear Algebra Comm. Subprograms - Shared libs. for MPI

• dep: libblas3

  Basic Linear Algebra Reference implementations, shared library

  or libblas.so.3

  virtual package provided by libatlas3-base, libblas3, libopenblas-base

  or libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libc0.1 (>= 2.3) [kfreebsd-amd64, kfreebsd-i386]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc0.1-udeb

• dep: libc6 (>= 2.1) [i386, powerpc, s390]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6-udeb

  dep: libc6 (>= 2.13) [s390x]

  dep: libc6 (>= 2.13-28) [armhf]

  dep: libc6 (>= 2.2) [mips, mipsel]

  dep: libc6 (>= 2.2.5) [amd64]

  dep: libc6 (>= 2.6) [sparc]

• dep: libc6.1 (>= 2.2) [ia64]

  Embedded GNU C Library: Shared libraries
  also a virtual package provided by libc6.1-udeb

• dep: libfftw3-3

  Library for computing Fast Fourier Transforms

• dep: libgcc1 (>= 1:4.1.1) [not armhf]

  GCC support library

  dep: libgcc1 (>= 1:4.4.0) [armhf]

• dep: libgfortran3 (>= 4.6)

  Runtime library for GNU Fortran applications

• dep: libint1

  Evaluate the integrals in modern atomic and molecular theory

• dep: liblapack3

  Library of linear algebra routines 3 - shared version

  or liblapack.so.3

  virtual package provided by libatlas3-base, liblapack3

  or libatlas3-base

  Automatically Tuned Linear Algebra Software, generic shared

• dep: libmpich2-3 [mips, mipsel, s390, s390x]

  Shared libraries for MPICH2

• dep: libopenmpi1.3 [not mips, mipsel, s390, s390x]

  high performance message passing library -- shared library

• dep: libquadmath0 (>= 4.6) [amd64, i386, ia64, kfreebsd-amd64, kfreebsd-i386]

  GCC Quad-Precision Math Library

• dep: libscalapack-mpi1 (>= 1.8.0)

  Scalable Linear Algebra Package - Shared libs. for MPI

• dep: libunwind7 [ia64]

  A library to determine the call-chain of a program - runtime

Download cp2k

Download for all available architectures

Architecture	Package Size	Installed Size	Files
amd64	12,202.1 kB	55,667.0 kB	[list of files]
armhf	10,240.3 kB	42,830.0 kB	[list of files]
i386	9,675.6 kB	51,569.0 kB	[list of files]
ia64	20,891.3 kB	73,639.0 kB	[list of files]
kfreebsd-amd64	12,357.8 kB	53,468.0 kB	[list of files]
kfreebsd-i386	9,828.2 kB	49,341.0 kB	[list of files]
mips	12,426.1 kB	49,433.0 kB	[list of files]
mipsel	12,616.0 kB	49,433.0 kB	[list of files]
powerpc	12,369.5 kB	46,730.0 kB	[list of files]
s390	10,856.9 kB	48,117.0 kB	[list of files]
s390x	12,160.5 kB	53,044.0 kB	[list of files]
sparc	11,441.4 kB	47,283.0 kB	[list of files]