|
From: | masoomeh gh |
Subject: | [ESPResSo-users] How to run a job in a loop? |
Date: | Mon, 12 May 2014 15:33:03 +0200 |
Hi,
I am a beginner with QE and to learn it, I am trying to run a few examples in QE. I am currently writing a job script (in .xrsl format) to submit a test to a grid to run it (this also is part of a grid computing course). For the job description, I would like to expand an example as the following: &control calculation = 'scf' restart_mode='from_scratch' prefix='diamond' tstress = .true. tprnfor = .true. outdir = '/home/espresso5.0.2/tmp' pseudo_dir = '/home/espresso5.0.2/psudo' / &system ibrav= 2, celldm(1) =6.6, nat= 2, ntyp= 1 ecutwfc =40 / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES C 12.011 C.pz-vbc.UPF ATOMIC_POSITIONS C 0.00 0.00 0.00 C 0.25 0.25 0.25 K_POINTS {automatic} 4 4 4 0 0 0 in a loop to be able to change the highlighted fields (ecutwfc, celldm and k). I would like to use for example a loop like to run this example to calculate etot for cutoffs: 30 40 50 60 70 80 90 100 Now, my question is this: can anyone let me know if there is any user guide for writing such scripts or any other way to approach the solution? I have to mention that I am able to run this example for only one value of ecutwfc as it is in the input file as above but I want to be able to do this calculation for a range of ecutoffs (or even cell dimensions and k-points) in a loop when I submit it to the grid. Best regards, Masoomeh Ghasemi |
[Prev in Thread] | Current Thread | [Next in Thread] |