NWChem computer exercise

Installation and de-installation of ECCE

Graphical user interface: ECCE - Extensible Computational Chemistry Environment

The code is open-source and available under the Educational Community License version 2.0 (ECL 2.0).

Installation instructions:

Switch to tcsh
```
tcsh
```

Source the setup file

source /vol/xpcursus/QuantumChemistry/setup/.setup

Run the script to install ecce on /scratch/$USER
```
ecce1.sh
```
Choose 3) Full install
Choose the defaults for the other question (just press enter)
- Host name: [hg206pcxx.science.ru.nl]
- Application installation directory: Application installation directory: [/scratch/$USER/ecce-v6.4/apps]
- Server installation directory: [/scratch/$USER/ecce-v6.4/server]
- Are these choices correct (yes/no/quit)? [yes]
Some instructions are given by the script [!! You MUST perform the following steps in order to use ECCE !!] These instructions can be ignored, i.e., they will be executed when you enter:
```
source ~/ecces
```

Deinstallation

It is important to clean up after running ECCE. If you skip this no one else can run ECCE on your PC, not even after a re-boot! To remove /var/tmp/EcceServer8096/ and its subdirectories, use this command:

rm -fr /var/tmp/EcceServer8096/

When you start ECCE a server is started. The server will stop after a reboot, but if you log-off it will keep running. This may prevent someone else from using ECCE, so make sure to kill the server:

pkill httpd

Alternatively, kill all your processes and log off using:

kill -9 -1

Add another user on your ecce server

This step should not be necessary, but if there is a problem setting a password follow these steps:

Run the add_ecce_user script:

/scratch/$USER/ecce-v6.4/server/ecce-admin/add_ecce_user

Give first name, last name, user name, and enter "yes"
Set password (at least 6 characters)

Trouble shooting

If you get this error message when starting ecce:

javax.jms.JMSException: Could not connect to broker URL:
tcp://hg206pc04.science.ru.nl:8095. Reason: java.net.ConnectException: Connection
refused

try starting the server:

/scratch/$USER/ecce-v6.4/server/ecce-admin/start_ecce_server

If the gateway does not start with the right user try:
```
ecce -l $USER
```

It is possible to create a new user:

/scratch/$USER//ecce-v6.4/server/ecce-admin/add_ecce_user

Back to [ Exercise 4 | Quantum Chemistry ]

Last updated: 13-Dec-2012, by Gerrit C. Groenenboom.