ADF/Example

As an example for an ADF job, we are performing a geometry optimization for a water molecule. Please note that you explicitly need to set the number of cores used when calling $ADFBIN/adf, otherwise ADF will try to use all available cores.

[sfux@eu-login-01 ~]$ cat h2o.run 
#! /bin/sh
$ADFBIN/adf -n 1 <<eor
Title WATER Geometry Optimization with Delocalized Coordinates

Atoms
    O             0.000000     0.000000     0.000000
    H             0.000000    -0.689440    -0.578509
    H             0.000000     0.689440    -0.578509
End

Basis
 Type TZP
 Core Small
End

Geometry
  Optim Deloc
End

End Input
eor
[sfux@eu-login-01 ~]$ module load adf/2014.07
[sfux@eu-login-01 ~]$ bsub -n 1 -W 2:00 -R "rusage[mem=2048]" < h2o.run 
Generic job.
Job <28422473> is submitted to queue <normal.4h>.
[sfux@eu-login-01 ~]$ bjobs
JOBID      USER        STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
28422473   leonhard    PEND  normal.4h  euler01                 *Input;eor Sep 22 08:22
[sfux@eu-login-01 ~]$ bjobs
JOBID      USER        STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
28422473   leonhard    RUN   normal.4h  euler01     e3341       *Input;eor Sep 22 08:22
[sfux@eu-login-01 ~]$ bjobs
No unfinished job found
[sfux@eu-login-01 ~]$ grep -A 5 "Final Geometry" lsf.o28422473 
 <Sep22-2016> <08:23:18>  Calculating Energy Terms for Final Geometry
  Coordinates in Geometry Cycle 6
    Atom         X           Y           Z   (Angstrom)
    1.O         0.000000    0.000000    0.002108
    2.H         0.000000   -0.769922   -0.595236
    3.H         0.000000    0.769922   -0.595236

All important information about the geometry optimization of the water molecule can be found in the lsf.o28422473 logfile.