On Wed, 16 Apr 2008, Yaser Rehem wrote: hi yaser,
YR> I got the following runtime error will attempting a scf on my system: YR> YR> Cut & Paste from my Shell below: YR> >At line 1288 of file cegterg.f90 YR> >Traceback: not available, compile with -ftrace=frame or -ftrace=full YR> >At line 1288 of file cegterg.f90 YR> >Traceback: not available, compile with -ftrace=frame or -ftrace=full YR> >Fortran runtime error: Array section out of bounds YR> >Fortran runtime error: Array section out of bounds YR> >* what compiler? what version? when _exactly_ does this happen? this looks a lot like a miscompiled file. that array is dynamically allocated after all. i'm currently running your input on my desktop and it has already completed the two iterations... does it change when you use 6 pools instead (should be much more efficient unless you run out of memory). cheers, axel. YR> YR> I'm running pwscf 4cvs3 on OS X 10.5.2 (9C7010), openmpi 1.2.4. YR> YR> I was running the input file below on 6 procs, 1 pool, when I got the above YR> error msg in my shell, and 2 of the 6 pw.x instances quit. YR> YR> P.s. I realize I've got a ridiculously large number of k-points---I'm in in YR> the process of converging the stress tensor with respect to ecutwfc and YR> ecutrho, and wanted to ensure k-points were absolutely not an issue. My YR> plan was to converge k-points next. YR> YR> Input File: YR> YR> &control YR> calculation = 'scf' YR> restart_mode='from_scratch' YR> prefix='ConvTest' YR> outdir = './ConvergenceTests' YR> pseudo_dir = '../pseudo' YR> tstress = .true. YR> tprnfor = .true. YR> / YR> &system YR> ibrav= 0 YR> celldm(1) = 8.207702028 YR> nat= 14 YR> ntyp= 2 YR> ecutwfc = 38 YR> ecutrho = 380 YR> occupations = 'smearing' YR> degauss = 0.03 YR> smearing = 'cold' YR> / YR> &electrons YR> mixing_beta = 0.7 YR> conv_thr = 1.0d-8 YR> / YR> CELL_PARAMETERS {alat} YR> 1.010363552 0.000000012 0.000000000 YR> 0.000000021 1.750048386 -0.000024105 YR> 0.000000000 -0.000012933 0.925 YR> ATOMIC_SPECIES YR> C 12.0107 C.pz-rrkjus.UPF.txt YR> Li 6.941 Li_VDB_LDA_SEMI.UPF.txt YR> ATOMIC_POSITIONS {angstrom} YR> Li 0.000000030 2.506788198 -0.000140635 YR> Li 2.171198117 6.271103089 -0.000356521 YR> C 1.467363622 2.526363526 2.006309099 YR> C 0.733070280 1.265423702 2.006682218 YR> C 0.738585262 3.794292056 2.006616072 YR> C 1.464475654 0.009242556 2.006460051 YR> C 2.923841993 0.009242573 2.006460051 YR> C 3.649732475 3.794292091 2.006616072 YR> C 3.655247398 1.265423737 2.006682218 YR> C 2.920954087 2.526363543 2.006309099 YR> C 3.657326610 6.344930347 2.006451947 YR> C 0.730991187 6.344930313 2.006451947 YR> C 1.464091389 5.063798994 2.006936383 YR> C 2.924226378 5.063799011 2.006936383 YR> K_POINTS {automatic} YR> 14 8 16 0 0 0 YR> YR> -Yaser Rehem YR> Rehem Research & Consulting YR> YR> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.