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cp2k_2023.1-2_mipsel.deb
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Ab Initio Molecular Dynamics
| ویژگی | مقدار |
|---|---|
| سیستم عامل | Linux |
| توزیع | Debian Bookworm-12 |
| مخزن | Debian main mipsel |
| نام بسته | cp2k |
| نام فایل بسته | cp2k_2023.1-2_mipsel.deb |
| نسخه بسته | 2023.1 |
| انتشار بسته | 2 |
| معماری بسته | mipsel |
| نگهدارنده | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| تاریخ ساخت | - |
| هاست سازنده | - |
| نوع بسته | .deb |
| آدرس صفحه اصلی | http://www.cp2k.org |
| مجوز | - |
| حجم دانلود | 17270716 |
| حجم نصب | 47395 |
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).
جایگزین ها
| بسته | نسخه | معماری | مخزن |
|---|---|---|---|
| cp2k-data_2023.1-2_all.deb | 2023.1 | all | Debian main |
| cp2k_2023.1-2_amd64.deb | 2023.1 | amd64 | Debian main |
| cp2k_2023.1-2_arm64.deb | 2023.1 | arm64 | Debian main |
| cp2k_2023.1-2_armel.deb | 2023.1 | armel | Debian main |
| cp2k_2023.1-2_armhf.deb | 2023.1 | armhf | Debian main |
| cp2k_2023.1-2_i386.deb | 2023.1 | i386 | Debian main |
| cp2k_2023.1-2_mips64el.deb | 2023.1 | mips64el | Debian main |
| cp2k_2023.1-2_ppc64el.deb | 2023.1 | ppc64el | Debian main |
| cp2k_2023.1-2_s390x.deb | 2023.1 | s390x | Debian main |
نیازمندی
| مقدار | نام |
|---|---|
| = 2023.1-2 | cp2k-data |
| - | libblas3 | libblas.so.3 |
| >= 2.34 | libc6 |
| >= 2022.11.001 | libelpa19 |
| >= 3.3.10 | libfftw3-double3 |
| >= 4.2 | libgcc-s1 |
| >= 10 | libgfortran5 |
| >= 6 | libgomp1 |
| - | libint2-2 |
| - | liblapack3 | liblapack.so.3 |
| >= 4.1.4 | libopenmpi3 |
| >= 2.2.1 | libscalapack-openmpi2.2 |
| >= 2.0.2-1+b2 | libsymspg1 |
| >= 5.1.6 | libxc9 |
نحوه نصب
نصب پکیج deb cp2k:
sudo apt-get install cp2k_2023.1-2_mipsel.deb
فایل ها
| مسیرها |
|---|
| ./usr/bin/cp2k.psmp |
| ./usr/share/doc/cp2k/TODO.Debian |
| ./usr/share/doc/cp2k/changelog.Debian.gz |
| ./usr/share/doc/cp2k/copyright |
| ./usr/share/doc/cp2k/examples/Ar-qmmm.inp.gz |
| ./usr/share/doc/cp2k/examples/C.inp |
| ./usr/share/doc/cp2k/examples/H2O-32_ewald.inp.gz |
| ./usr/share/doc/cp2k/examples/H2O-hfx-1.inp |
| ./usr/share/doc/cp2k/examples/H2O-qmmm-gauss-10.inp |
| ./usr/share/doc/cp2k/examples/H2O.inp |
| ./usr/share/doc/cp2k/examples/H2O_tddfpt-s-1.inp |
| ./usr/share/doc/cp2k/examples/argon.inp.gz |
| ./usr/share/doc/cp2k/examples/h2_dbg_0.inp |
| ./usr/share/doc/cp2k/examples/h2o.inp |
| ./usr/share/doc/cp2k/examples/h2o_pint_qs_nose.inp |
| ./usr/bin/cp2k -> cp2k.psmp |
| ./usr/bin/cp2k.popt -> cp2k.psmp |
| ./usr/bin/cp2k_shell -> cp2k_shell.psmp |
| ./usr/bin/cp2k_shell.psmp -> cp2k.psmp |