Orca/Example
From ScientificComputing
As an example for an orca job, we are looking at the SCF optimization of the AuCl42- complex (employing an ECP for gold) in the S=1/2 spin state.
[leonhard@euler01 ~]$ cat test1.inp
! BP ECP{def2-TZVP,def2-TZVP/J} def2-tzvp def2-tzvp/j tightscf opt
* xyz -2 2
Au 0 0 0
Cl 2.5 0 0
Cl -2.5 0 0
Cl 0 2.5 0
Cl 0 -2.5 0
*
[leonhard@euler01 ~]$ module load orca/3.0.3
[leonhard@euler01 ~]$ bsub -n 1 -W 1:00 -R "rusage[mem=2048]" "orca test1.inp > test1.out"
Generic job.
Job <30746887> is submitted to queue <normal.4h>.
[leonhard@euler01 ~]$ bjobs
JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME
30746887 leonhard PEND normal.4h develop01 *test1.out Oct 27 13:56
[leonhard@euler01 ~]$ bjobs
JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME
30746887 leonhard PEND normal.4h develop01 *test1.out Oct 27 13:56
[leonhard@euler01 ~]$ bjobs
JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME
30746887 leonhard RUN normal.4h develop01 e1126 *test1.out Oct 27 13:56
[leonhard@euler01 ~]$ bjobs
No unfinished job found
[leonhard@euler01 ~]$ grep -B1 -A19 "TOTAL SCF ENERGY" test1.out | tail -21
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -1977.27316469 Eh -53804.33817 eV
Components:
Nuclear Repulsion : 505.82465996 Eh 13764.18876 eV
Electronic Energy : -2483.09782466 Eh -67568.52693 eV
One Electron Energy: -3822.25690193 Eh -104008.89801 eV
Two Electron Energy: 1339.15907728 Eh 36440.37109 eV
Virial components:
Potential Energy : -3861.38845416 Eh -105073.72168 eV
Kinetic Energy : 1884.11528946 Eh 51269.38351 eV
Virial Ratio : 2.04944383
DFT components:
N(Alpha) : 44.999966787926 electrons
[leonhard@euler01 ~]$
The resource usage summary for the job can be found in the LSF log file.
