Running ZOPI-ZOri Processing Interface

Running ZOPI-ZOri Processing Interface

Table of contents
1 Invoke Zopi
2 Overview/To Begin With
3 Running ZOPI
3.1 General3.2 Create Walkers3.3 VMC3.4 DMC3.5 Optimization
4 GNUPlot
4.1 Making commands in GNUPlot
4.1.1 VMC4.1.2 DMC
5 Overall Appearance of important files

Invoke Zopi
Go to the bin file and invoke zopi e.g.: /usr/bin/zopi

Overview/To Begin With
ZOPI is the Graphic User Interface that makes Zori run easier. Once you have Rappture and downloaded the zopi.py and tool.xml files you only need to do a couple of things to run ZORI the easy way:
Read the readme.txt file. Most of the instructions to start using zopi are there. If you read this, these general instructions will not be necessary.
Change Z_PATH to the directory where zori is in the zopi.py file.
If you desire, change the default directories in the tool.xml files, where the file is going to be saved in, as well as where Zori will take the psi.xml and new_walkers file from. You can easily do this by utilizing emacs and its replace option.
Example: If the psi.xml file is in ~/psi/psi.xml Just click on the options replace ~/zori/src/psi.xml, push return and replace with ~/psi/psi.xml. After every prompt, push y. Be sure to save it!!
Additionally, make sure that the zopi.py file is correctly linked in the driver file. Rappture assumes that the file is in the same directory.
In tool.xml, make sure that the ld_library_path is currently set. To check this on a terminal, just type echo $LD_LIBRARY_PATH.
Most importantly, a symbolic link must be done to avoid running the python version of Rappture, because it does not allow certain libraries. To do this, go to ~/your/dir/rappture/bin and change the name of python and python2.4 appending a -rapp at the end:
mv python python-rapp
mv python2.4 python2.4-rapp
Afterwards, create a symbolic link for python and python 2.4 in /usr/bin/ and put it in ~/your/dir/rappture/bin:
ln -s python
ln -s python2.4

Running ZOPI
ZOPI's purpose is to be able to make Zori calculations easier. Nevertheless, ZOPI still needs some outer programs to function completely (GAMESS, GNUPlot).

General
Soon, ZOPI will be available on the cluster and for download!
ZOPI runs in a linear fashion, where a Create Walkers can be created and immediately afterwards.
After Simulate is pushed, Zori or ZOPT runs. Afterwards, an output page will show what ran. Nevertheless, the output can be followed simultaneously with GNUPlot (more on that on the VMC and DMC parts).

Create Walkers
Creates the Walkers necessary for running QMC.
Name of file will end on .xml
Output file will be new_walkers. This is the file that will be used in VMC and DMC.

VMC
It is essential to choose the Algorithm type.
The walker file SHOULD NOT have numbers or .xml at the end. Zori is programmed so that it recognizes all new_walkers pages.
Do not use the Check section please.

DMC
Two choices must be made concerning the algorithm type and the control type. Some control types can only be chosen with a specific algorithm, so be careful.
The Random Walk group has a lot of tabs. There is information to fill out in all of them to make the Zori run.
The substeps option is only for some runs, but if you fill something out there and the algorithm does not need it, there is no need to worry.

Optimization
This runs with a program called OPT++
Please follow the instructions in the tabs (choosing OPT++ and specifically which type).

GNUPlot
To check on the energy output, something outside the ZoPI Interface must be done.
Both VMC and DMC create a zori-energy.out file.
The zavg command (located in ~/zori/src by default) converts this file into zori-energy.txt and gives it a specific order. This can be done as the Zori run is taking place.

Making commands in GNUPlot
ZoPI can be run in GNUPlot just by typing !rappture
Make use of zavg in a similar fashion. i.e. !~/zori/src/zavg

VMC
After zavg has been executed, the command plot "zori-energy.txt" using 1:2 w l
This means it will plot that file using the first two lines and the style will be with lines (w l).
zavg and the plot can be used iteratively.

DMC
After zavg has been executed, the command plot "zori-energy.txt" using 1:3 w l
This means it will plot that file using the first and the third line and the style will be with lines (w l).
zavg and the plot can be used iteratively.

Overall Appearance of important files
This is included, so that future changes can be made easily and thoroughly.
zopi.py
tool.xml