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Resgrp:comp-photo-dyn/mctdh90.56dv/install/cluster

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Installing the program as an user

  • First of all, to install the MCTDH (DD-vMCG) package you have to go login to your cluster account.
    ssh USERNAME@login.cx1.hpc.ic.ac.uk
  • You should now be logged into your $HOME directory (/home/$USER). Make a backup of your bash profile. During the installation of the MCTDH package your bash profile will be changed, thus saving it is a good preventive measure:
    cp .bashrc .bashrc_13_10_2025  
  • We are going to install the MCTDH (DD-vMCG) package version 90.56dev. The installation script is in the following folder: /home/gaussian-devel/mctdh/mctdh90.56dv, this directory will be termed the MCTDH directory during this tutorial.
  • Go to this folder:
    cd /home/gaussian-devel/mctdh/mctdh90.56dv
  • Inside the install folder type:
    ./install_mctdh -u

The option "-u" is in order to add you as a new user to the already installed package. This install script can be stopped any time with "Ctrl C", thus if you think you have made a wrong choice, just run it again!

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

1) The script requests your permission to modify your .bashrc profile.

    For your convenience I will write some statements to your
    configuration files 
    (i.e. to  ~/.profile or ~/.bashrc or ~/.cshrc or ~/.kshrc).
    "Your old ~/.XXX configuration file will be saved to ~/.save-XXX-$$."
    Choose: b) write the commands to my ~/.bashrc file
    (for bash users).
    Or    : c) rather write them to my ~/.cshrc file
    (for csh and tcsh users).'
    Or    : k) rather write them to my ~/.kshrc file
   (kcsh users).
    Or    : p) please, rather write them to my ~/.profile file.
              (alternative for ksh and bash users (not recommended)).
    Or    : y) yes, write the commands to my ~/.bashrc file.
     (same as b))
    Or    : n) no, do not touch my configuration files.
    (b|c|k|p|y|n) ? :
    Please answer "b", "c", "k", "p", or "y" or "n"'
  • Answer "yes"

2) If you had installed a previous version of MCTDH (DD-vMCG), the installation script will notice and request you to remove it from your .bashrc profile.

    There are already lines written by install_mctdh to your
    "/home/dm107/.bashrc" file. They read:

    #*MCTDH*A***********************************************************************
    # Following lines written by install_mctdh.  Tue Jan 13 17:24:05 GMT 2009
    export MCTDH_DIR=/home/gaussian-devel/mctdh/mctdh90.31dv
    . /home/gaussian-devel/mctdh/mctdh90.31dv/install/mctdh.profile
    if [ -f ~/.mctdhrc ] ; then . ~/.mctdhrc ; fi
    #*MCTDH*B***********************************************************************

Shall I remove them? (if uncertain, choose y) (y|n) ? :

  • Answer "yes"

3) The script requests your permission to copy the file .mctdhrc to your $HOME directory.

    The file mctdhrc may be copied to $HOME/.mctdhrc.
    The .bashrc will then source .mctdhrc.
    Doing so, the bash-functions cdm and minstall will be available
    and a link $HOME/mctdh -> $MCTDH_DIR will be installed.
    Shall I copy mctdhrc to $HOME/.mctdhrc (y/n) ? : 
  • Answer "yes"
  • If the installation has been successful, you should see the message:
    --------------------------------------------------------------------------------
 
     *****  END OF NEW USER INSTALLATION  *****
    -------------------------------------------------------------------------------- 
  • At the end of the installation process, don't forget to source your .bashrc in order to set some environment variables. In your $HOME directory type:
    source .bashrc

When the .bashrc is sourced, the the hidden file .mctdhrc will then be sourced as well. The .mctdhrc script sets the link mctdh -> /home/gaussian-devel/mctdh/mctdh90.56dv, and defines the bash-function cdm and menv.

  Re-installed link ~/mctdh -> /home/gaussian-devel/mctdh/mctdh90.56dv

After Installing the program as an user

New features

  • Now you should notice that:
  1. A link to the folder /home/gaussian-devel/mctdh/mctdh90.56dv has been created in your HOME directory.
  2. Now you have two new commands:

cdm: the command cdm cd-es to /home/gaussian-devel/mctdh/mctdh90.56dv and any subdirectory

menv: the MCTDH (DD-vMCG) environment variables are listed

dd_generator_v19.56dv: script which allows to create the required files to run dynamics calculation. The script asks a few simple questions, and automatically generates all the necessary files.

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