CPMD Test Job

From UGP-Wiki

cpmd.in is an input file to test CPMD parallel jobs. It looks like this:

!  Wavefunction optimization using default setting
!
 &CPMD
    OPTIMIZE WAVEFUNCTION
 &END
 &SYSTEM
   SYMMETRY
    1
   CELL
    10.2612  1.0    1.0   0.0 0.0 0.0
   CUTOFF
   13.
 &END
 &ATOMS
*SI_SGS  KLEINMAN-BYLANDER
  LMAX=P
   8
           .00000      .00000      .00000    1
           .00000     5.13000     5.13000    1
          5.13000      .00000     5.13000    1
          5.13000     5.13000      .00000    1
          2.56500     2.56500     2.56500    1
          2.56500     7.69500     7.69500    1
          7.69500     2.56500     7.69500    1
          7.69500     7.69500     2.56500    1
 &END

To test using this job:

1. Use the Data Manager to copy it to the cluster on which you will run it.
2. Select "Applications" under the "Job Services" tab.
3. Select CMD-Parallel under the cluster name from the frame on the left side of the page.
4. Fill in the Applications form as follows:
   1. Enter cpmd.in in the text field labeled "Arguments:".
   2. If cpmd.in is not in your home directory, enter in the text field labeled "Directory:" either the full pathname of the directory containing cpmd.in or a path relatative to your home directory.
   3. Enter either 2 or 4 for the "Number of processors:".
   4. Click the "Submit Job" button.

The output files created by the job will be placed in the directory you specified or in your home directory if you left the "Directory:" text field blank.