Some MS-Windows Win-32 Intel Fortran code was produced with Visual Studio. The user, working on a 3D optimization of bone structure, wanted the code refactored to 64-bit Linux GNU Fortran 90 to be suitable for the Abaqus Finite Element Analysis software, and to be able to run on a cluster. This was in many ways a "first draft" modification of the code and further development is planned. It illustrates a basic introduction to some relatively interesting differences within Fortran and (yet another) practical use of job arrays.

In the organisation of one's life it's a good idea to make use of a scheduler - that is, a diary, a calender, etc - as distinct from a to-do list which will be visited at another time. This is the place for appointments etc that should not be changed; not tasks or projects. One particularly popular implementation, given that it can be accessed anywhere where one has Internet access, is Google Calendar.

Schrodinger is one of the more popular licensed computational chemistry suites, offering a range of associated products. Installation is relatively easy, but does require that the sysop pays some attention to the process and makes a handful of modifications as needed for their particular environment, in this case, MPI, PBS, and CentOS Linux.

Firstly, being licensed software, installation requires logon, which will provide access to a tarball of the suite of applications availabile.

For a very long time, OpenMPI has described itself as "an open source, freely available implementation of both the MPI-1 and MPI-2 documents", which allows for parallel programming. The team has just released version 1.7.5, and they can proudly announce Open MPI is now fully MPI-3.0 compliant. This is a "feature release" will be part of the 1.8 series.

General

Software Quality Assurance integrates the entire software development process. This includes defining requirements and integration, architecture and design, coding conventions, code reuse, source code control and revision, code reviews and testing regimen.

Defining Requirements and Integration

Requirements typically definitions follow the procedures established in the Quality Management System for Project Management

There should be little doubt that the future of computing is a multicore future. If nothing else, the clock speed/heat trade-off provides a fundamental hardware tendency. But as is well recognised, parallel programming is not the easiest task in the world, hence the importance of teaching core concepts. One of these is Amdahl's Law and the subsequent Gustafon-Barsis Law. The following is an attempt to explain these concepts in an accessible and allegorical manner which educators and trainers may find useful.

A presentation to the Linux Users of Victoria Beginners Workshop, February 15, 2013

Previous comments concerning VASP installs still largely apply.

1. It still performs ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set.

2. It still has an weird and frustrating license which is open source (if you pay them) but not free.

NWChem is a suite of computational chemistry tools that 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.


mkdir /usr/local/src/NWCHEM
cd /usr/local/src/NWCHEM
wget http://www.nwchem-sw.org/download.php?f=Nwchem-6.3.revision2-src.2013-10-17.tar.gz
tar xvf Nwchem-6.3.revision2-src.2013-10-17.tar.gz

Officially Google Hangouts doesn't support Slackware Linux, limiting support to "Ubuntu and other Debian based Linux distributions". Realistically, what one is after is the Google Video and Talk plugin, but this also isn't strictly available for Slackware. Of course Google, being a little more evil that they think they are, does not release the source code for this enviable technology. What is a poor Slacker to do?