Quantum espresso/Example
From ScientificComputing
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.