Molpro/Example
From ScientificComputing
As an example for a Molpro job, we will perform a CCSD(T) calculation for a water molecule, using a quadruple-zeta basis set. We are using 4 cores for the calculation. For this, we use the following input file (water.inp):
[leonhard@euler07 ~]$ ls
water.inp
[leonhard@euler07 ~]$ cat water.inp
***,h2o !A title
r=1.85,theta=104 !set geometry parameters
geometry={O; !z-matrix geometry input
H1,O,r;
H2,O,r,H1,theta}
basis=VQZ !use VQZ basis
hf !closed-shell scf
ccsd(t) !do ccsd(t) calculation
After loading the modules required for running Molpro, we can submit the job.
[leonhard@euler07 ~]$ module load intel/15.0.0 molpro/2015.1 [leonhard@euler07 ~]$ bsub -n 4 -W 1:00 -R "rusage[mem=2048]" "molpro -n 4 -o water.out water.inp" Generic job. Job <33781058> is submitted to queue <normal.4h>. [leonhard@euler07 ~]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 33781058 leonhard PEND normal.4h euler07 *water.inp Dec 9 15:55 [leonhard@euler07 ~]$ bjobs JOBID USER STAT QUEUE FROM_HOST EXEC_HOST JOB_NAME SUBMIT_TIME 33781058 leonhard RUN normal.4h euler07 4*e1208 *water.inp Dec 9 15:55 [leonhard@euler07 ~]$ bjobs No unfinished job found [leonhard@euler07 ~]$ grep -A14 RESULTS water.out RESULTS ======= Reference energy -76.062385515607 CCSD singlet pair energy -0.198383803588 CCSD triplet pair energy -0.089010689368 CCSD correlation energy -0.287394471202 Triples (T) contribution -0.009206205305 Total correlation energy -0.296600676507 CCSD total energy -76.349779986809 CCSD[T] energy -76.359240737740 CCSD-T energy -76.358845769496 !CCSD(T) total energy -76.358986192114
The resource usage summary for the job can be found in the corresponding LSF log file.
