Dalton/Example

As an example for running a Dalton job, we are running a DFT (B3LYP) calculation for a water molecule.

[leonhard@euler07 ~]$ ls
water.dal  water.mol
[leonhard@euler07 ~]$ cat water.dal
**DALTON INPUT
.RUN PROPERTIES
.PARALLEL
**WAVE FUNCTIONS
.DFT
 B3LYP
**END OF DALTON INPUT

[leonhard@euler07 ~]$ cat water.mol
INTGRL
H20
Test including f-functions
C   2    
        8.    1    4    1    1    1    1
O     0.0  0.0000000000          0.0
    4    0    
87.0
18.34
3.23
1.0
    2    0    
3.67
1.0
    1    0    
1.0
    1    0    
1.0
        1.    2    2    1    1
H1    1.430    0.0  1.1
H2   -1.430    0.0  1.1
    2    0 
4.2321
1.22
    1    0   
1.0 

[leonhard@euler07 ~]$ module load new gcc/4.8.2 openblas/0.2.13_seq open_mpi/1.6.5 dalton/2016.1
[leonhard@euler07 ~]$ bsub -n 4 -W 1:00 -R "rusage[mem=2048]" "dalton -N 4 water"
Generic job.
Job <33781881> is submitted to queue <normal.4h>.
[leonhard@euler07 ~]$ bjobs
JOBID      USER       STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
33781881   leonhard   PEND  normal.4h  euler07                 *N 4 water Dec  9 16:30
[leonhard@euler07 ~]$ bjobs
JOBID      USER       STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
33781881   leonhard   RUN   normal.4h  euler07     4*e1090     *N 4 water Dec  9 16:30
[leonhard@euler07 ~]$ bjobs
No unfinished job found
[leonhard@euler07 ~]$ grep -A3 LUMO water.out
    E(LUMO) :     0.90088950 au (symmetry 3)
  - E(HOMO) :     0.14886297 au (symmetry 2)
  ------------------------------------------
    gap     :     0.75202654 au

The resource usage summary of the job is written to the corresponding LSF log file.