Electronic Structure Lab


General interests of the group are understanding the electronic structure of materials using density functional theory. Current interests include charge transfer excitations in donor acceptor complexes (organic photovolatics), linear and non linear polarizabilities of molecules.

Bug Report Template

Miscommunication is one of the reasons why software development delays. Accuracy and clarity are the two important qualities in communication, and this is also true in reporting a bug found in NRLMOL/FLOSIC code. The below is the template for reporting a bug.

Bug Report Template
====================

Bug ID:

Bug Name:

Submit Date:
Reporter:

HPC job script example

#/bin/bash
#BSUB -n 12 # Number of cores you are requesting
#BSUB -R "span[ptile=12]" # An option to group together cores per node
#BSUB -W 240:00 # Wall time
#BSUB -q medium_priority # Queue partition
#BSUB -e error.%J.dat # Name of error file
#BSUB -o output.%J.dat # Name of screen out file

touch FODSCFONLY
/shared/mpi/bin/mpirun -np 12 ./nrlmol_exe > print.1

Heisenberg (Dell T640) Lab Server User and Admin Guide

Dell T640 is an in-lab 40 core/80 thread machine.

Access
The server machine can be accessed from the lab via SSH.
ssh username@heisenberg.local

Using Slurm
sbatch to submit a job
squeue to check the job status
scancel to delete the job

NRLMOL Run Checklist

After you run NRLMOL, you should always inspect the calculation. This is to ensure that your calculation is correct or not. The below is a list of things to check.

error file:
Error messages are printed in this file when the code crashes.

Resources for Learning Fortran

Here are the resources for coding with Fortran programming language.

Compiling PCM Driver on HPC with Intel Fortran - 2018 Edition (Updated: won't link)

A short note about how to compile PCM library on UTEP-HPC.
Update 7/6/2018 - This approach won't link.

0. Download cmake
Go to https://cmake.org/download/ and download cmake-3.11.0-Linux-x86_64.tar.gz
Extract the tarball file and you have cmake-3.11.0-Linux-x86_64/bin/cmake.
Add this cmake bin directory to your PATH.

1. Log in to HPC VCL
cd PCM2/

Owncloud

Owncloud is installed on Quantum. Ask system admin for setting up a user account. Users can be added via the web interface with an admin right.

Owncloud web interface is accessible via: https://quantum.utep.edu/owncloud

Client software is available on Windows/Macintosh/Linux computers.
On a Fedora computer, install following packages:

owncloud-client.x86_64
owncloud-client-nautilus.x86_64 (Gnome)
owncloud-client-dolphin.x86_64 (KDE)

15.09 SIC code - FOD Force testing

Comparison of FOD forces from 1509 code against Perfect code.

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