Lev Lafayette

Molden displays molecular density from the ab initio packages GAMESS and GAUSSIAN and others. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying molecular orbitals, electron density and molecular minus atomic density.

A surprise study published in The Journal for the Scientific Study of Religion and reported by Scientific American suggests that the so-called Generation X group are more loyal to their religious background than the "Baby Boomers". By the same token the survey of some 37,000 Americans also noted that the number with no religious affiliation doubled in the 1990s and continues to increase.

Pew has conducted a poll which reveals that 18% of U.S. residents believe that Barack Obama is Muslim, up from between 11% from March 2009 to August 2010, whilst the number who believe he is a Christian has declined from 48% to 34%, whereas the number who don't know his religion has increased from 34% to 43%.

A survey of doctors in the United Kingdom has shown there is a strong correlation between those of religious faith and the types of drugs that they prescribe, with critically ill patients not being informed of strong pain killers which, whilst pallitive, can shorten life. One wonders what doctors will be like if they find themselves in such a situation - or will they use the drugs that they know about to relieve the symptoms?

NCAR is the (US) National Centre for Atmospheric Research, NCARG is a graphics library, maps database and applications for the same, and NCAR Command Language (NCL) is interpreted language for the above. Installing the software from source is not recommended: "We highly recommend that you use a precompiled NCL binary rather than attempting a build from source code....

The GNU Compiler Collection (usually shortened to GCC) is a compiler system for C (gcc), C++ (g++), Java (gcj), Ada (GNAT), Objective-C (gobjc), Objective-C++ (gobjc++), and Fortran (gfortran). Circumstances will arise when you will want to use a particular version of GCC rather than the system version.

Set the environment variables manually for GMP, MPFR and MPC. Or use modules.


module load gmp/4.3.1
module load mpfr
module load mpc


When developing a website, and in particular an intranet, for an organisation there is often a debate on what should be on the frontpage.

Different departments and different individuals all seem to have "strong opinions" on the matter.

LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is used to model atoms or as a parallel particle simulator at the atomic, meso, or continuum scale. It has potentials for soft materials (biomolecules, polymers) and solid-state materials (metals, semiconductors) and coarse-grained or mesoscopic systems. You may remember a difficult install from the past.

MVAPICH and MVAPICH2 is an implementation of MPI for computing systems and servers using InfiniBand, 10GigE/iWARP and RoCE & etc networking technologies.

Installation consists of downloading the tarball into an appropriate directory, extracting it, loading the enviroment variable modules, using of some previously established configuration files, runnig make and make install, and establishing the symbolic links. Note that MVAPICH and MVAPICH2 are entirely different products.


cd /usr/local/src/MVAPICH2

Tuning and Analysis Utilities (TAU) is a program and performance analysis tool for high-performance parallel and distributed computing with a suite of tools for static and dynamic analysis of programs written in C, C++, FORTRAN 77/90, Python, High Performance FORTRAN, and Java.

You'll also need the Program Database Toolkit (PDT), also available from the same location. Let's install that first. You'll need to set your environment variables. You use modules, right?


module load gcc/4.4.4
modulel load openmpi-gcc/1.3.4