Installation and Compilation

Overview of Package

The MCTDH package is a set of programs able to set up and propagate a wavepacket using the MCTDH method

Installing the program

The following settings are recomended:

X11 for Mac OS X
A bash shell
Login using: ssh -X account@login-0.cx1.hpc.ic.ac.uk

Arrangements in the cluster account

First of all, to install the MCTDH package you have to go login to your cluster account.

    ssh - X login-0.cx1.hpc.ic.ac.uk

You should now be logged into your $HOME directory (/home/$USER). Create a folder called "bin":

    mkdir bin

Inside the bin folder copy the file getrsync

This is a script to sicronise the local computer with Graham Worth's machine.

Inside getrsync we can see the following lines:

    local=/home/gaussian-devel/mctdh_dav/mctdh$ver # local  MCTDH directory   ##
    remote=/user/worth/robbear/mctdh$ver      # remote MCTDH directory        ##
    host=robbear@che-gwlinux.bham.ac.uk       # remote host incuding username ##
    leer=/home/dm107/temp/leer                # empty directory               ##

local has to be the cluster directory where the package will bes installed

remote is the MCTDH directory in our group account in the Graham's machine

host is our group account

leer is just an empty folder which must exist in order to write temporary files

Type:

   ln -s getrsync putrsync

Create an empty folder called "temp" inside your home directory and a subdirectory called "leer"

   mkdir temp
   cd temp
   mkdir leer

Create the directory where the program will be installled

   mkdir /home/gaussian-develop/mctdh_account/mctdh90.31

In this case we are going to install the version 90.31

Inside the folder mctdh90.31 type:

    getrsync -v90.31

This script will download the uncompliled source The option "-v " is in order to choose the version. In this case we are going to download the version 90.31

Installation of the program in Graham Worth's group account

Login into Graham Worth's computer with the group account

    ssh -X robbear@che-gwlinux.bham.ac.uk

The necessary instruccions had been added in the file .bashrc. They are with the labeled with the comment line: "Added on 5 November with Ben"

    (Instrucctions)

Source the .bashrc in order to set the environment variables. Type:

    source .bashrc

Create the correspondent directori where the latest version will be installed.

    mkdir mctdh90.31

where 90.31 is the version

Inside the directory mctdh90.31 type:

    prcs checkout -r90@ gmctdh

prcs is the repositry progam

checkout is the option to to download the source

-r90@ is the option option to download the latest version

gmctdh is just the name of the package

Inside the folder install type:

    ./install_mctdh

The install script asks a few simple questions, and automatically generates the executables and documentation.

Questions

blclkplyh ? yes
? yes
endians? yes
compile doc? yes
default compiler? yes

At the end of the installation process, don't forget to source your .bashrc in order to set some environment variables.

    source ~/.bashrc

or

    source /user/robbear/.bashrc

When the .bashrc is sourced, the the hidden file .mctdhrc will then be sourced as well. The .mctdhrc script sets the link mctdh -> \user\robbear\mctdh90.31, and defines the bash-function cdm and menv.

Now you should notice that:

A link to the folder \user\robbear\mctdh90.31 has been created in the HOME directory.
Now you have two new commands:

    cdm =>The command cdm cd-es to \user\robbear\mctdh90.31 and any subdirectory
    menv => The MCTDH environment variables are listed

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C

Login to your cluster account.

    ssh - X login.cx1.hpc.ic.ac.uk

Go to the folder /home/gaussian-develop/mctdh_account/mctdh90.31

    cd /home/gaussian-develop/mctdh_account/mctdh90.31

Type

    getrsync -v90.31

Questions

1) backup? yes 2) download files? yes

    cp platform.cnf.priv.template platform.cnf.priv

Run the script named install_mctdh allocated in the install folder

    ./install_mctdh

Questions

1) blckpl? yes 2) mctdrc? yes 3) endians? no 4) compile doc? yes 5) compile now? yes

    source ~/.bashrc

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   compile mctdh