National University of Singapore

Quantum Espresso

Quantum Espresso (http://www.quantum-espresso.org) is a integrated suite of computer codes for electronic-structure calculation and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

The parallel version Quantum Espresso 4.1.2 are made available in the atlas4 and atlas5 clusters. You can use the following template script to submit Quantum Espresso jobs on those two clusters:

On the atlas4 cluster: login to atlas4-c01 or atlas4-c81, build your subdirectory and transfer your files in /atlas4tmp directory, and create a similar script as the follow and use command "bsub < script1" to submit your jobs:

---script1---
#!/bin/sh
#BSUB -o my_job1.eo
#BSUB -a mvapich
#BSUB -q atlas4_parallel
#BSUB -n 16
#BSUB -J job1
mpirun.lsf /app1/linux/espresso/espresso412a4/bin/cp.x -npool 16 < myjob1.in > myjob1.out

Similarly, on the atlas4 cluster: login to atlas5-c01 or atlas5-c49, build your subdirectory and transfer your files in /atlas5tmp directory, and create a similar script as the follow and use command "bsub < script2" to submit your jobs:

---script2---
#!/bin/sh
#BSUB -o my_job2.eo
#BSUB -a mvapich
#BSUB -q 4core_parallel
#BSUB -n 4
#BSUB -J job2
mpirun.lsf /app1/linux/espresso/espresso412a5/bin/cp.x -npool 4 < myjob2.in > myjob2.out

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