How to Install and Uninstall nwchem-openmpi Package on Kali Linux

Last updated: November 24,2024

1. Install "nwchem-openmpi" package

Please follow the step by step instructions below to install nwchem-openmpi on Kali Linux


    
        
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                sudo apt update
            
                    
    
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            $
        

        
            
                sudo apt install
            
                        
                nwchem-openmpi
            
                    
    
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2. Uninstall "nwchem-openmpi" package

Please follow the steps below to uninstall nwchem-openmpi on Kali Linux:


    
        
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                sudo apt remove
            
                        
                nwchem-openmpi
            
                    
    
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            $
        

        
            
                sudo apt autoclean && sudo apt autoremove
            
                    
    
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3. Information about the nwchem-openmpi package on Kali Linux

Package: nwchem-openmpi
Source: nwchem
Version: 7.2.2-1
Installed-Size: 70921
Maintainer: Debichem Team
Architecture: amd64
Depends: openmpi-bin, nwchem-data (= 7.2.2-1), libblas3 | libblas.so.3, libc6 (>= 2.35), libgcc-s1 (>= 4.0), libgfortran5 (>= 10), liblapack3 | liblapack.so.3, libopenmpi3 (>= 4.1.6), libpython3.11 (>= 3.11.5), libscalapack-openmpi2.2 (>= 2.2.1)
Size: 13712324
SHA256: d7add89672b2dd8af8b0357cd487b44786d30c3845a5245b5e698d5bd76f1dcf
SHA1: 5700c16f4b4e9379d0326224ec9133716b033829
MD5sum: b4f7852ff66ec384ff998668c986ac5c
Description: High-performance computational chemistry software (OpenMPI build)
NWChem is a computational chemistry program package. It provides methods
which are scalable both in their ability to treat large scientific
computational chemistry problems efficiently, and in their use of available
parallel computing resources from high-performance parallel supercomputers to
conventional workstation clusters.
.
NWChem can handle:
.
* Molecular electronic structure methods using gaussian
basis functions for high-accuracy calculations of molecules
* Pseudopotentials plane-wave electronic structure methods for calculating
molecules, liquids, crystals, surfaces, semi-conductors or metals
* Ab-initio and classical molecular dynamics simulations
* Mixed quantum-classical simulations
* Parallel scaling to thousands of processors
.
Features include:
* Molecular electronic structure methods, analytic second derivatives:
- Restricted/unrestricted Hartree-Fock (RHF, UHF)
- Restricted Density Functional Theory (DFT) using many local,
non-local (gradient-corrected) or hybrid (local, non-local, and HF)
exchange-correlation potentials
* Molecular electronic structure methods, analytic gradients:
- Restricted open-shell Hartree-Fock (ROHF)
- Unrestricted Density Functional Theory (DFT)
- Second-order Moeller-Plesset perturbation theory (MP2), using RHF and UHF
reference
- MP2 with resolution of the identity approximation (RI-MP2)
- Complete active space SCF (CASSCF)
- Time-Dependent Density Functional Theory (TDDFT)
* Molecular electronic structure methods, single-point energies:
- MP2 spin-component scaled approach (SCS-MP2)
- Coupled cluster singles and doubles, triples or pertubative triples
(CCSD, CCSDT, CCSD(T)), with RHF and UHF reference
- Configuration interaction (CISD, CISDT, and CISDTQ)
- Second-order approximate coupled-cluster singles doubles (CC2)
- State-specific multireference coupled cluster methods (MRCC)
(Brillouin-Wigner (BW-MRCC) and Mukherjee (Mk-MRCC) approaches)
* Further molecular electronic structure features:
- Geometry optimization including transition state searches, constraints
and minimum energy paths (via the Nudged Elastic Band (NEB) and Zero
Temperature String methods)
- Vibrational frequencies
- Equation-of-motion (EOM)-CCSD, EOM-CCSDT, EOM-CCSD(T), CC2,
Configuration-Interaction singles (CIS), time-dependent HF (TDHF) and
TDDFT, for excited states with RHF, UHF, RDFT, or UDFT reference
- Solvatisation using the Conductor-like screening model (COSMO) for RHF,
ROHF and DFT, including analytical gradients
- Hybrid calculations using the two- and three-layer ONIOM method
- Relativistic effects via spin-free and spin-orbit one-electron
Douglas-Kroll and zeroth-order regular approximations (ZORA) and
one-electron spin-orbit effects for DFT via spin-orbit potentials
* Pseudopotential plane-wave electronic structure:
- Pseudopotential Plane-Wave (PSPW), Projector Augmented Wave (PAW) or band
structure methods for calculating molecules, liquids, crystals, surfaces,
semi-conductors or metals
- Geometry/unit cell optimization including transition state searches
- Vibrational frequencies
- LDA, PBE96, and PBE0 exchange-correlation potentials (restricted and
unrestricted)
- SIC, pert-OEP, Hartree-Fock, and hybrid functionals (restricted and
unrestricted)
- Hamann, Troullier-Martins and Hartwigsen-Goedecker-Hutter norm-conserving
pseudopotentials with semicore corrections
- Wavefunction, density, electrostatic and Wannier plotting
- Band structure and density of states generation
* Car-Parrinello ab-initio molecular dynamics (CPMD):
- Constant energy and constant temperature dynamics
- Verlet algorithm for integration
- Geometry constraints in cartesian coordinates
* Classical molecular dynamics (MD):
- Single configuration energy evaluation
- Energy minimization
- Molecular dynamics simulation
- Free energy simulation (multistep thermodynamic perturbation (MSTP) or
multiconfiguration thermodynamic integration (MCTI) methods with options
of single and/or dual topologies, double wide sampling, and separation-
shifted scaling)
- Force fields providing effective pair potentials, first order
polarization, self consistent polarization, smooth particle mesh Ewald
(SPME), periodic boundary conditions and SHAKE constraints
* Mixed quantum-classical:
- Mixed quantum-mechanics and molecular-mechanics (QM/MM) minimizations and
molecular dynamics simulations
- Quantum molecular dynamics simulation by using any of the quantum
mechanical methods capable of returning gradients.
.
This package provides nwchem built with OpenMPI.
.
OpenMPI has known problems running nwchem over multiple nodes. If you need
to compute large molecules using cluster computation, you may want to use
the MPICH build provided by nwchem-mpich instead.
Description-md5:
Multi-Arch: allowed
Homepage: https://nwchemgit.github.io
Section: science
Priority: optional
Filename: pool/main/n/nwchem/nwchem-openmpi_7.2.2-1_amd64.deb