[Molvis-list] hardware upgrades to increase rasmol performance on very large systems.

Keith McLaughlin kmclaugh at physics.cas.usf.edu
Sat Apr 14 19:16:20 EDT 2007


Thanks for your feedback. I will try to monitor the memory consumption and
such and I'll update.

Closing rasmol between runs is not an option unless there is a way to make
rasmol automatically open fullscreen. Additionally, I believe the command
"set write on" needs to be entered manually. I'm not sure that it is
possible to automate this.


1. I believe the coloring problems are a known issue which was mentioned
during the 2.7.2 release, though I am unable to find this documented right
now. I'm running linux with 32bit rasmol. In 2.7.2 if I load an image, and
use "color temperature" everything is fine, but if I then zap the image and
load a second one, color temperature no longer works.

2. We are using a sequence of commands as follows:
load xyz somefile.xyz
rotate y -90
color temperature
zoom 440
slab 46
set ambient 100
write someoutputfile.ppm

the .xyz files are like the following:

  1310720     1    32    32   160
  0.114102400000E+03  0.114102400000E+03  0.570512000000E+03  90.0000000
90.0000000  90.0000000 Time(ps)=   4.0000
 C -5.6590E+01 -5.6606E+01 -2.9792E+02 -3.248E+00  0.000E+00 1 0
.... more atoms....
.... etc...

I usually only run 2-3 copies of rasmol. Running fewer or more makes no real
difference, and I begin to see failures at around 500-700 loads.

The workstation I use is an AMD sempron 1800+ with 1.5gb of RAM (Centos 4.4

Thanks for your help.
Keith McLaughlin

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