1# MeshCutoff convergence for water iceXI vs 2 3# Leave '$jobName' untouched. Do NOT substitute it by an actual name. 4# %queue sh queue.sh $jobName 8 # real queuing of jobs on 8 cores/job 5%queue touch $jobName.queued # testing dummy (does not run anything) 6 7%result energy pressure virial 8 9%list MeshCutoff 10 %list Unfiltered 11 %list IceXI 12 defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 100 Ry 13 defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 200 Ry 14 defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 300 Ry 15 defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 500 Ry 16 defaults.fdf; iceXI.fdf; dzp.fdf; MeshCutoff 800 Ry 17 %endlist IceXI 18 %list IceVIII 19 defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 100 Ry 20 defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 200 Ry 21 defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 300 Ry 22 defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 500 Ry 23 defaults.fdf; iceVIII.fdf; dzp.fdf; MeshCutoff 800 Ry 24 %endlist IceVIII 25 %endlist Unfiltered 26 %list Filtered 27 %list IceXI 28 defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 100 Ry; MeshCutoff 100 Ry 29 defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 200 Ry; MeshCutoff 200 Ry 30 defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 300 Ry; MeshCutoff 300 Ry 31 defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 500 Ry; MeshCutoff 500 Ry 32 defaults.fdf; iceXI.fdf; dzp.fdf; FilterCutoff 800 Ry; MeshCutoff 800 Ry 33 %endlist IceXI 34 %list IceVIII 35 defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 100 Ry; MeshCutoff 100 Ry 36 defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 200 Ry; MeshCutoff 200 Ry 37 defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 300 Ry; MeshCutoff 300 Ry 38 defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 500 Ry; MeshCutoff 500 Ry 39 defaults.fdf; iceVIII.fdf; dzp.fdf; FilterCutoff 800 Ry; MeshCutoff 800 Ry 40 %endlist IceVIII 41 %endlist Filtered 42%endlist MeshCutoff 43 44