Quantum espresso/Example

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As an example for a Quantum ESPRESSO job, we are looking at bulk Si.

[leonhard@euler10 ~]$ module load intel/15.0.0 open_mpi/1.6.5 quantum_espresso/6.0
[leonhard@euler10 ~]$ cat test.in 
&control
 calculation = 'scf',
 prefix = 'Si_exc1',
/
&system
 ibrav = 2,
 celldm(1) = 10.26,
 nat = 2,
 ntyp = 1,
 ecutwfc = 20
/
&electrons
 mixing_beta = 0.7
/
ATOMIC_SPECIES
 Si 28.086 Si.pbe-rrkj.UPF
ATOMIC_POSITIONS (alat)
 Si 0.0 0.0 0.0
 Si 0.25 0.25 0.25
K_POINTS        (automatic)
 6 6 6 1 1 1
[leonhard@euler10 ~]$ bsub -n 1 -W 4:00 -R "rusage[mem=2048]" "pw.x -i test.in > test.out"
Generic job.
Job <31465888> is submitted to queue <normal.4h>.
[leonhard@euler10 ~]$ bjobs
JOBID      USER        STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
31465888   leonhard    PEND  normal.4h  euler10                 * test.out Nov  9 16:11
[leonhard@euler10 ~]$ bjobs
JOBID      USER        STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
31465888   leonhard    RUN   normal.4h  euler10     e1403       * test.out Nov  9 16:11
[leonhard@euler10 ~]$ bjobs
No unfinished job found
[leonhard@euler10 ~]$ grep "!    total energy" test.out
!    total energy              =     -15.74071929 Ry

The resource usage summary of the job can be found in the lsf.o31465888 file.