Molecular modeling in Materials Sciences Web development Programming IT
Archive for January 2010
1. right click on the text label and select ‘properties’
2. in the input area, try to enter ‘\(a197)’ (v8.0 or v8.5) or ‘\(197)’ (v7.5)
Continue reading ‘Insert angstrom symbol in Origin (plotting software)’ »
This is just a rough comparison of the influence of compilers on the performance of lammps code on a VIC3.
Continue reading ‘Lammps performance with different compilers’ »
Since October of 2009, many new features have been added to lammps, a powerful simulation software developed at Sandia national laboratories. I can’t list all of them, but you can find a patch list at here. Data manipulation and output for diagnostic or analysis purposes has been improved by introducing some new computes, such as compute */local, compute */molecule, compute reduce, fix ave/histo. New feature for visualizer interaction (fix imd) has been implemented. This promotes lammps to be an dispensable simulation engine in the tool chain of simulation work. New algorithms were also integrated, such as PRD and hessian free energy minimizer. The development of lammps keeps very active. It’s absolutely the first choice for my work.
When I update WP automatically at backend, I often get an error
“Fatal error: Allowed memory size of …”
to say the memory usage is beyond a limit. The solution is simple. SSH to the server and edit the wp-config.php as following,
Continue reading ‘Memory use error while updating WordPress’ »
It’s always nice to get notified about the status of a long job, e.g. copying a huge file via a not-that-fast network. For GUI programs, normally you get a progress bar, but we have no such luxury under bash. But wait, here is a nice bash script can do that. It works pretty well. You will find it useful in many places.