Turbomole/Example

As an example for a Turbomole calculation, we are carrying out a geometry optimization for a water molecule.

[leonhard@euler01 turbomole]$ ls
basis  control  coord  mos
[leonhard@euler01 turbomole]$ module load turbomole/6.4.0
[leonhard@euler01 turbomole]$ bsub -n 1 -W 4:00 -R "rusage[mem=1024]" "jobex -gcart 4 -c 200"
Generic job.
Job <25763914> is submitted to queue <normal.4h>.
[leonhard@euler01 turbomole]$ bjobs
JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
25763914   leonhard    PEND  normal.4h  euler01               * 4 -c 200 Aug 26 08:21
[leonhard@euler01 turbomole]$ bjobs
JOBID      USER    STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
25763914   leonhard    RUN   normal.4h  euler01   e1303       * 4 -c 200 Aug 26 08:21
[leonhard@euler01 turbomole]$ bjobs
No unfinished job found
[leonhard@euler01 turbomole]$ ls
basis    converged  energy             gradient    job.last   lsf.o25763914  statistics
control  coord      GEO_OPT_CONVERGED  hessapprox  job.start  mos
[leonhard@euler01 turbomole]$ cat energy
$energy      SCF               SCFKIN            SCFPOT
     1   -76.46470541602    76.23539099289  -152.70009640890
     2   -76.46478669691    76.17647613997  -152.64126283688
     3   -76.46489064004    76.20056542635  -152.66545606639
     4   -76.46489079469    76.20160237622  -152.66649317091
     5   -76.46489080165    76.20164548535  -152.66653628700
$end

Please be aware that only for parallel calculations, the variable $TURBOTMPDIR can be set to $TMPDIR in order to save temporary files in the local scratch of the compute nodes. For serial Turbomole jobs, this is not supported.