06-25-2012
from the Sample attached you are using computational (for real work) approx 29 GB of your memory - you have about 44 GB. Anything above the computational memory up to 97% may be needed for caching and buffering.
I am with Bakunin, you might have an IO issue as your number of blocked IOs is pretty high. Maybe you do not have enough filesystem buffers, maybe your runqueues on the disks are too low.
Regards
zxmaus
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LEARN ABOUT DEBIAN
gabedit
GABEDIT(1) User Manual GABEDIT(1)
NAME
gabedit - graphical user interface (GUI) to computational chemistry packages
SYNOPSIS
gabedit [filename]
DESCRIPTION
gabedit is a graphical user interface (GUI) to computational chemistry (Ab Initio) packages like: GAMESS-US, Gaussian, Molcas, Molpro,
MPQC, Q-Chem, that can help to generate keywords and options, molecule specifications and the input sections for even the most advanced
calculation types.
Included is an advanced "Molecule Builder" to rapidly sketch in molecules and examine them in three dimensions. It can further display a
variety calculation results (molecular orbitals; surfaces from the electron density, electrostatic potential, NMR shielding density; IR and
Raman computed spectra; ...). Most major molecular file formats are supported.
Exporting of a variety of file formats, like Poyray, BMP, JPEG, PNG, PPM and PS, is available. Even a series of pictures for animation
(vibration, geometry convergence, rotation, contours, planes color-coded) can be automatically generated.
OPTIONS
There are no command line options to use.
SEE ALSO
mpqc(1)
Documentation (manual and tutorials) is available online at the projects homepage at http://gabedit.sourceforge.net.
AUTHORS
Abdul-Rahman Allouche <allouchear@users.sourceforge.net>
Program author.
Daniel Leidert <daniel.leidert@wgdd.de>
Man-page author for the Debian system.
gabedit 01/2009 GABEDIT(1)