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Rangsiman Ketkaew
Home
Home (old)
Linux Resources
Basic Guide to Linux
Basic Linux and VI commands
Connect Remote Server using OpenVPN with Username/Password Authentication
Remote Control Linux Client using Passwordless SSH
Transfer File between Remote Server and Local Machine
Working with the Linux Terminal
Basic System Administration
Check Free Memory on Linux for Running Program
Monitor Linux Performance using Passwordless SSH
Scan IP address using command line
Segmentation Fault in Your Program
Package Installations
Installation of RPM package without manually installing dependencies
Installation of Latex on Ubuntu
Building Package on Debian/Ubuntu Server
Linux Distributions
Change Static Hostname without Reboot on CentOS
Mount External Storage to Linux
Ubuntu 17.04 cannot connect WI-FI
Workload Manager
Configuring Server Policy for TORQUE and PBS Pro
PBS Professional Quick Start Guide
Understanding PBS Professional Script for Submitting Paralleling Job
Grid Engine for Job Scheduler (Open GE and SGE)
Programming
C++: Practicing programs
Build your documents using Sphinx
Python: Create and upload your project to PyPI library
Python: Install PyInstaller
Python: Install Python 3 on local /home directory in Linux
Python: Install Python Package using PIP
Python: Make A Standalone Executable from Python script using PyInstaller
Python: Upload your project on PyPI to Anaconda Cloud
Python: Reduce the size of executable file created by PyInstaller on Conda
PyCharm: How Can I Launch PyCharm Faster?
Hidden Tips for Optimizing Python Code
Computational Environments
Computer Science
Chatbot
Machine Learning: Iris as a case study
Microsoft Imagine Premium for Student and Lecturer
Program Installations
Installation of Intel Parallel Studio XE 2018 update 3
Installation of MPICH
Installation of MVAPICH
Installation of OpenMPI
Math and Parallel Libraries
Compiling Linear Algebra Libraries
Test and Benchmarks
Benchmark Your Cluster with Intel Distribution for LINPACK Benchmark
Build High Performance LINPACK with ATLAS
Build High Performance LINPACK with BLAS and MPI
Software Development
Stack and Heap Memory
Install Intel Distribution for Python
Speed up your calculations by Intel's Python Distribution
Devices and Hardware
Computational Chemistry
CompChem Techniques
Energy Units and Conversion using FORTRAN
Gaussian: BSSE calculation
Gaussian: Calculate Single-Point Energy using SAC-CI method
Gaussian: Extract XYZ Coordinate from Output file
Gaussian: Finding the Transition State of Chemical Reaction
Gaussian: How to Compute Bond Energy and Bond Order using NBO
Gaussian: Start to Practice Computational Chemistry
LAMMPS: Strategy for Molecular Dynamics Simulation
Molpro: Calculate Stationary Energy
Constrained DFT module
ORCA: DLPNO-CCSD(T) Calculation
ORCA: Get Started with ORCA
Molecular Visualizations
Gaussview: Creating Electron density on Electrostatic Potential
gOpenmol: Visualization of Electron Density & PES
VMD: Render High Resolution Image of Isodensity Surface with Electrostatic Potential
VMD: Render image using Tachyon Renderer
Tips and Tricks
GAMESS: Quick Run with MPI method
Gaussian: Make Energy Convergence in Optimization Easy !
Gaussian: Use B3LYP-VWN5 instead of B3LYP-VWN3
Partial Recompile NWChem
Post-HF: How to Select Active Space Orbital and Active Electron for Post-HF
Q-Chem: How to run Q-Chem without "$QC/bin/qchem" script
What You Might Not Know
How Azimuthal Quantum Number corresponds to the Shape of Orbital ?
Why do Different Quantum Chemistry Programs give Different Results ?
What do you guys do when you're waiting for an experiment to finish ?
What is NVE, NVT, and NPT ?
Why all Quantum Chemistry programs use "Atomic Units" ?
Program Installations
Installation of AMBER
Installation of DALTON 2016 (& 2017)
Installation of GAMESS
Installation of GAMESS for OpenMP and MPI protocols
Installation of GROMACS 2016 via yum
Installation of GROMACS 4.x and FFTW3
Installation of LAMMPS for RHEL and CentOS
Installation of LAMMPS on Intel Xeon Cluster
Installation of LAMMPS with GPU package
Installation of Molden
Installation of NWChem on RHEL & CentOS
Installation of NWChem on RHEL & CentOS: Error and Solution
Installation of ORCA
Test and Benchmarks
Gaussian: Benchmark of G16 on Intel Xeon Gold 6148
Gaussian: Benchmark of G16 running on Nvidia Tesla P100 GPU
LAMMPS: Benchmark of DPD Simulation on CentOS
NWChem: Benchmark of DFT Calculation on Ryzen Threadripper
NWChem: Benchmark of Integral Evaluation Approaches
NWChem: Benchmark of MPI Parallelization in DFT calculation
NWChem: Test for CCSD(T) & CCSD[T] calculation running on GeForce GTX 1050 Ti
Rangsiman Ketkaew
Home
Home (old)
Linux Resources
Basic Guide to Linux
Basic Linux and VI commands
Connect Remote Server using OpenVPN with Username/Password Authentication
Remote Control Linux Client using Passwordless SSH
Transfer File between Remote Server and Local Machine
Working with the Linux Terminal
Basic System Administration
Check Free Memory on Linux for Running Program
Monitor Linux Performance using Passwordless SSH
Scan IP address using command line
Segmentation Fault in Your Program
Package Installations
Installation of RPM package without manually installing dependencies
Installation of Latex on Ubuntu
Building Package on Debian/Ubuntu Server
Linux Distributions
Change Static Hostname without Reboot on CentOS
Mount External Storage to Linux
Ubuntu 17.04 cannot connect WI-FI
Workload Manager
Configuring Server Policy for TORQUE and PBS Pro
PBS Professional Quick Start Guide
Understanding PBS Professional Script for Submitting Paralleling Job
Grid Engine for Job Scheduler (Open GE and SGE)
Programming
C++: Practicing programs
Build your documents using Sphinx
Python: Create and upload your project to PyPI library
Python: Install PyInstaller
Python: Install Python 3 on local /home directory in Linux
Python: Install Python Package using PIP
Python: Make A Standalone Executable from Python script using PyInstaller
Python: Upload your project on PyPI to Anaconda Cloud
Python: Reduce the size of executable file created by PyInstaller on Conda
PyCharm: How Can I Launch PyCharm Faster?
Hidden Tips for Optimizing Python Code
Computational Environments
Computer Science
Chatbot
Machine Learning: Iris as a case study
Microsoft Imagine Premium for Student and Lecturer
Program Installations
Installation of Intel Parallel Studio XE 2018 update 3
Installation of MPICH
Installation of MVAPICH
Installation of OpenMPI
Math and Parallel Libraries
Compiling Linear Algebra Libraries
Test and Benchmarks
Benchmark Your Cluster with Intel Distribution for LINPACK Benchmark
Build High Performance LINPACK with ATLAS
Build High Performance LINPACK with BLAS and MPI
Software Development
Stack and Heap Memory
Install Intel Distribution for Python
Speed up your calculations by Intel's Python Distribution
Devices and Hardware
Computational Chemistry
CompChem Techniques
Energy Units and Conversion using FORTRAN
Gaussian: BSSE calculation
Gaussian: Calculate Single-Point Energy using SAC-CI method
Gaussian: Extract XYZ Coordinate from Output file
Gaussian: Finding the Transition State of Chemical Reaction
Gaussian: How to Compute Bond Energy and Bond Order using NBO
Gaussian: Start to Practice Computational Chemistry
LAMMPS: Strategy for Molecular Dynamics Simulation
Molpro: Calculate Stationary Energy
Constrained DFT module
ORCA: DLPNO-CCSD(T) Calculation
ORCA: Get Started with ORCA
Molecular Visualizations
Gaussview: Creating Electron density on Electrostatic Potential
gOpenmol: Visualization of Electron Density & PES
VMD: Render High Resolution Image of Isodensity Surface with Electrostatic Potential
VMD: Render image using Tachyon Renderer
Tips and Tricks
GAMESS: Quick Run with MPI method
Gaussian: Make Energy Convergence in Optimization Easy !
Gaussian: Use B3LYP-VWN5 instead of B3LYP-VWN3
Partial Recompile NWChem
Post-HF: How to Select Active Space Orbital and Active Electron for Post-HF
Q-Chem: How to run Q-Chem without "$QC/bin/qchem" script
What You Might Not Know
How Azimuthal Quantum Number corresponds to the Shape of Orbital ?
Why do Different Quantum Chemistry Programs give Different Results ?
What do you guys do when you're waiting for an experiment to finish ?
What is NVE, NVT, and NPT ?
Why all Quantum Chemistry programs use "Atomic Units" ?
Program Installations
Installation of AMBER
Installation of DALTON 2016 (& 2017)
Installation of GAMESS
Installation of GAMESS for OpenMP and MPI protocols
Installation of GROMACS 2016 via yum
Installation of GROMACS 4.x and FFTW3
Installation of LAMMPS for RHEL and CentOS
Installation of LAMMPS on Intel Xeon Cluster
Installation of LAMMPS with GPU package
Installation of Molden
Installation of NWChem on RHEL & CentOS
Installation of NWChem on RHEL & CentOS: Error and Solution
Installation of ORCA
Test and Benchmarks
Gaussian: Benchmark of G16 on Intel Xeon Gold 6148
Gaussian: Benchmark of G16 running on Nvidia Tesla P100 GPU
LAMMPS: Benchmark of DPD Simulation on CentOS
NWChem: Benchmark of DFT Calculation on Ryzen Threadripper
NWChem: Benchmark of Integral Evaluation Approaches
NWChem: Benchmark of MPI Parallelization in DFT calculation
NWChem: Test for CCSD(T) & CCSD[T] calculation running on GeForce GTX 1050 Ti
More
Home
Home (old)
Linux Resources
Basic Guide to Linux
Basic Linux and VI commands
Connect Remote Server using OpenVPN with Username/Password Authentication
Remote Control Linux Client using Passwordless SSH
Transfer File between Remote Server and Local Machine
Working with the Linux Terminal
Basic System Administration
Check Free Memory on Linux for Running Program
Monitor Linux Performance using Passwordless SSH
Scan IP address using command line
Segmentation Fault in Your Program
Package Installations
Installation of RPM package without manually installing dependencies
Installation of Latex on Ubuntu
Building Package on Debian/Ubuntu Server
Linux Distributions
Change Static Hostname without Reboot on CentOS
Mount External Storage to Linux
Ubuntu 17.04 cannot connect WI-FI
Workload Manager
Configuring Server Policy for TORQUE and PBS Pro
PBS Professional Quick Start Guide
Understanding PBS Professional Script for Submitting Paralleling Job
Grid Engine for Job Scheduler (Open GE and SGE)
Programming
C++: Practicing programs
Build your documents using Sphinx
Python: Create and upload your project to PyPI library
Python: Install PyInstaller
Python: Install Python 3 on local /home directory in Linux
Python: Install Python Package using PIP
Python: Make A Standalone Executable from Python script using PyInstaller
Python: Upload your project on PyPI to Anaconda Cloud
Python: Reduce the size of executable file created by PyInstaller on Conda
PyCharm: How Can I Launch PyCharm Faster?
Hidden Tips for Optimizing Python Code
Computational Environments
Computer Science
Chatbot
Machine Learning: Iris as a case study
Microsoft Imagine Premium for Student and Lecturer
Program Installations
Installation of Intel Parallel Studio XE 2018 update 3
Installation of MPICH
Installation of MVAPICH
Installation of OpenMPI
Math and Parallel Libraries
Compiling Linear Algebra Libraries
Test and Benchmarks
Benchmark Your Cluster with Intel Distribution for LINPACK Benchmark
Build High Performance LINPACK with ATLAS
Build High Performance LINPACK with BLAS and MPI
Software Development
Stack and Heap Memory
Install Intel Distribution for Python
Speed up your calculations by Intel's Python Distribution
Devices and Hardware
Computational Chemistry
CompChem Techniques
Energy Units and Conversion using FORTRAN
Gaussian: BSSE calculation
Gaussian: Calculate Single-Point Energy using SAC-CI method
Gaussian: Extract XYZ Coordinate from Output file
Gaussian: Finding the Transition State of Chemical Reaction
Gaussian: How to Compute Bond Energy and Bond Order using NBO
Gaussian: Start to Practice Computational Chemistry
LAMMPS: Strategy for Molecular Dynamics Simulation
Molpro: Calculate Stationary Energy
Constrained DFT module
ORCA: DLPNO-CCSD(T) Calculation
ORCA: Get Started with ORCA
Molecular Visualizations
Gaussview: Creating Electron density on Electrostatic Potential
gOpenmol: Visualization of Electron Density & PES
VMD: Render High Resolution Image of Isodensity Surface with Electrostatic Potential
VMD: Render image using Tachyon Renderer
Tips and Tricks
GAMESS: Quick Run with MPI method
Gaussian: Make Energy Convergence in Optimization Easy !
Gaussian: Use B3LYP-VWN5 instead of B3LYP-VWN3
Partial Recompile NWChem
Post-HF: How to Select Active Space Orbital and Active Electron for Post-HF
Q-Chem: How to run Q-Chem without "$QC/bin/qchem" script
What You Might Not Know
How Azimuthal Quantum Number corresponds to the Shape of Orbital ?
Why do Different Quantum Chemistry Programs give Different Results ?
What do you guys do when you're waiting for an experiment to finish ?
What is NVE, NVT, and NPT ?
Why all Quantum Chemistry programs use "Atomic Units" ?
Program Installations
Installation of AMBER
Installation of DALTON 2016 (& 2017)
Installation of GAMESS
Installation of GAMESS for OpenMP and MPI protocols
Installation of GROMACS 2016 via yum
Installation of GROMACS 4.x and FFTW3
Installation of LAMMPS for RHEL and CentOS
Installation of LAMMPS on Intel Xeon Cluster
Installation of LAMMPS with GPU package
Installation of Molden
Installation of NWChem on RHEL & CentOS
Installation of NWChem on RHEL & CentOS: Error and Solution
Installation of ORCA
Test and Benchmarks
Gaussian: Benchmark of G16 on Intel Xeon Gold 6148
Gaussian: Benchmark of G16 running on Nvidia Tesla P100 GPU
LAMMPS: Benchmark of DPD Simulation on CentOS
NWChem: Benchmark of DFT Calculation on Ryzen Threadripper
NWChem: Benchmark of Integral Evaluation Approaches
NWChem: Benchmark of MPI Parallelization in DFT calculation
NWChem: Test for CCSD(T) & CCSD[T] calculation running on GeForce GTX 1050 Ti
Hidden Tips for Optimizing Python Code
Hidden Tips for Optimizing Python Code
Table of Contents
demo2.py
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