Before running the program, export the following in the current shell
Then run the program
To run the serial version
To run the parallel version (manual)
NSLOTS=24 runPcry09 inputfile [restartfile]
These are the configurations I use for gaussview 5.0 and g09. It worked on Ubuntu and Scientific Linux as well. Might work, just copying and pasting in your ~/.bashrc file
#-# Gaussian & GView
#### GAUSSIAN ####
##### GAUSSVIEW #####
# Setup gaussian first before sourcing this file!
# Modify the next line to make sure it points to the directory containing this file
alias gview=’export LD_PRELOAD=$GV_DIR/lib/MesaGL/libGL.so.1 ; $GV_DIR/gview’
There is an error message when starting gview that can be ignored: ERROR: ld.so: object ‘/sw/gaussian/gview4.1/g03/gv/lib/MesaGL/libGL.so.1’ from LD_PRELOAD cannot be preloaded: ignored.
Gaussview is started by running the gview command, but you need before to use the following commands (the same as before and always, but now includes the fix):
To use g03:
To use g09 on intel (and newer amd machines):
To use g09 on older amd machines:
/sw/gamess/gamess-20110818R1/gamess/rungms filename 00 NCPUS >filename.out 2>filename.err
If you have your input in a file called filename.inp then give the command above for running on NCPUS. Only works on one node. Still a mess to compile and install. See /sw/gamess/gamess-20110818R1/gamess/notes_about_compiling_gamess.txt for more info…
binaries in /sw/GULP
You might have missing libraries.
put the path to povray into your .bashrc:
VASP on W