qboxcode.org
Qbox codeQbox first-principles molecular dynamics code
http://www.qboxcode.org/
Qbox first-principles molecular dynamics code
http://www.qboxcode.org/
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Qbox code | qboxcode.org Reviews
https://qboxcode.org
Qbox first-principles molecular dynamics code
qboxcode.org
Qbox code
http://www.qboxcode.org/tools
A set of scripts are available in the util directory of the distribution for post-processing the output of Qbox. The following scripts are used to plot the value of various quantities during molecular dynamics simulations. These scripts use gnuplot to display results. Plot the total energy etotal during a simulation or geometry optimization. To make a plot of the total energy in the output file. Etotal.plt mdrun.r. To plot the energy for a sequence of runs. Md1r, md2.r, md3.r. Etotal int cmp.plt. Plot th...
Qbox code
http://www.qboxcode.org/tools/index.htm
A set of scripts are available in the util directory of the distribution for post-processing the output of Qbox. The following scripts are used to plot the value of various quantities during molecular dynamics simulations. These scripts use gnuplot to display results. Plot the total energy etotal during a simulation or geometry optimization. To make a plot of the total energy in the output file. Etotal.plt mdrun.r. To plot the energy for a sequence of runs. Md1r, md2.r, md3.r. Etotal int cmp.plt. Plot th...
Qbox code
http://www.qboxcode.org/build
The Qbox main Makefile includes Makefile headers describing platform-specific information. The current procedure to build Qbox is not automated and requires modifying a Makefile header to adjust to the target platform. Examples of Makefile headers are provided for the following common platforms:. CentOS 6 x86 64 gcc OpenMPI centos6.mk. CentOS 6 x86 64 gcc Atlas OpenMPI workstation gcc atlas.mk. CentOS 6 x86 64 Intel OpenMPI Infinipath cluster with MKL libraries icc mkl.mk. TACC Stampede stampede.mk.
Qbox code
http://www.qboxcode.org/build/index.htm
The Qbox main Makefile includes Makefile headers describing platform-specific information. The current procedure to build Qbox is not automated and requires modifying a Makefile header to adjust to the target platform. Examples of Makefile headers are provided for the following common platforms:. CentOS 6 x86 64 gcc OpenMPI centos6.mk. CentOS 6 x86 64 gcc Atlas OpenMPI workstation gcc atlas.mk. CentOS 6 x86 64 Intel OpenMPI Infinipath cluster with MKL libraries icc mkl.mk. TACC Stampede stampede.mk.
Qbox code
http://www.qboxcode.org/download
Download from SVN repository. Qbox can be downloaded using the svn command. Svn export http:/ qboxcode.org/svn/qb/tags/rel1 63 5. Qbox-1.63.5-OSX-Yosemite.tgz. Qbox-1.62.3-OSX-Yosemite.tgz. Qbox-1.60.0-macosx-mavericks.tgz. Qbox-1.63.5.tgz. Qbox-1.63.4.tgz. Qbox-1.63.2.tgz. Qbox-1.63.0.tgz. Qbox-1.62.3.tgz. Qbox-1.61.0.tgz. Qbox-1.60.9.tgz. Qbox-1.60.4.tgz. Qbox-1.60.0.tgz. Qbox-1.58.0.tgz. Qbox-1.56.2.tgz. Qbox-1.54.4.tgz. Qbox-1.54.2.tgz. Qbox-1.52.3.tgz. Qbox-1.52.2.tgz. Qbox-1.50.4.tgz.
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Midwest Integrated Center for Computational Materials
http://www.miccom-center.org/software.html
The Center is developing methods and delivering and maintaining codes to carry out electronic structure calculations based on Density Functional Theory (DFT) and first principles molecular dynamics (FPMD) - the Qbox. Code, and to compute excited state electronic properties within many body perturbation theory (MBPT) - the WEST. Code; software to compute transport coefficients from first principles, integrated with FPMD is being built using Qbox. More about interoperability of the codes. MICCoM is support...
Midwest Integrated Center for Computational Materials
http://www.miccom-center.org/validation.html
MICCoM validation activities target two classes of systems:. 1 Systems for which well established data are available in the literature, with the following goals:. A) validate exchange-correlation functionals, excited states and transport calculations carried out at the quantum level ( Qbox. For bulk systems for which results are well established;. B) validate assembly procedures ( SSAGES. Eg reaction and interconversion pathways in colloid and nanoparticle clusters. C) validate the Qbox.
Electronic Structure Laboratory
http://eslab.ucdavis.edu/software/index.htm
Qbox is a C /MPI First-Principles Molecular Dynamics code. For further details, see the Qbox home page. XML Schemas for first-principles simulation are developed to facilitate data sharing and code interoperability. Examples of schemas are available at http:/ www.quantum-simulation.org. Is a framework developed to facilitate verification and validation of electronic structure programs. Upf2qso: Pseudopotential conversion program. Into the http:/ www.quantum-simulation.org. V14, updated 2014-02-24).
Electronic Structure Laboratory
http://eslab.ucdavis.edu/software/qbox/index.htm
The Qbox home page is now located at http:/ qboxcode.org.
Midwest Integrated Center for Computational Materials
http://www.miccom-center.org/index.html
Midwest Integrated Center for Computational Materials. The Midwest Integrated Center for Computational Materials (MICCoM) develops and disseminates interoperable computational tools - encompassing open source software, data, simulation templates, and validation procedures - that enable the user community to simulate and predict properties of functional materials for energy conversion processes. Computational Materials Science Centers and Efforts around the world. National Strategic Computing Initiative.
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Qbox code
Welcome to qboxcode.org, home of the Qbox first-principles molecular dynamics code. Qbox is a C /MPI scalable parallel implementation of first-principles molecular dynamics (FPMD) based on the plane-wave, pseudopotential formalism. Qbox is designed for operation on large parallel computers. The SG15 collection of ONCV pseudopotentials is available at http:/ www.quantum-simulation.org. 36-44 (2015) http:/ dx.doi.org/10.1016/j.cpc.2015.05.011. The Qbox User Guide. IBM J Res. Dev. A set of tools.
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