Axel- I upgraded to g95-0.91 and recompiled pwscf. I still get the same error messages when attempted the scf with 6 processors. I played a little and discovered that it runs fine with upto 4 processors, but fails when I attempt to use more than 4.
On Apr 16, 2008, at 2:20 PM, Axel Kohlmeyer wrote: > On Wed, 16 Apr 2008, Yaser Rehem wrote: > > YR> Sorry for forgetting to specify the compiler, it's: g95-0.90 > > version 0.91 is the current stable version as of march 2008... > > a. > > YR> On Apr 16, 2008, at 2:12 PM, Axel Kohlmeyer wrote: > YR> > YR> > On Wed, 16 Apr 2008, Yaser Rehem wrote: > YR> > > YR> > hi yaser, > YR> > > YR> > YR> I got the following runtime error will attempting a scf on > my > YR> > system: > YR> > YR> > YR> > YR> Cut & Paste from my Shell below: > YR> > YR> >At line 1288 of file cegterg.f90 > YR> > YR> >Traceback: not available, compile with -ftrace=frame or - > YR> > ftrace=full > YR> > YR> >At line 1288 of file cegterg.f90 > YR> > YR> >Traceback: not available, compile with -ftrace=frame or - > YR> > ftrace=full > YR> > YR> >Fortran runtime error: Array section out of bounds > YR> > YR> >Fortran runtime error: Array section out of bounds > YR> > YR> >* > YR> > > YR> > what compiler? what version? > YR> > when _exactly_ does this happen? > YR> > > YR> > this looks a lot like a miscompiled file. > YR> > that array is dynamically allocated after all. > YR> > > YR> > i'm currently running your input on my desktop and it has > YR> > already completed the two iterations... > YR> > > YR> > does it change when you use 6 pools instead (should be > YR> > much more efficient unless you run out of memory). > YR> > > YR> > cheers, > YR> > axel. > YR> > > YR> > YR> > YR> > YR> I'm running pwscf 4cvs3 on OS X 10.5.2 (9C7010), openmpi > 1.2.4. > YR> > YR> > YR> > YR> I was running the input file below on 6 procs, 1 pool, > when I > YR> > got the above > YR> > YR> error msg in my shell, and 2 of the 6 pw.x instances quit. > YR> > YR> > YR> > YR> P.s. I realize I've got a ridiculously large number of k- > YR> > points---I'm in in > YR> > YR> the process of converging the stress tensor with respect to > YR> > ecutwfc and > YR> > YR> ecutrho, and wanted to ensure k-points were absolutely not > an > YR> > issue. My > YR> > YR> plan was to converge k-points next. > YR> > YR> > YR> > YR> Input File: > YR> > YR> > YR> > YR> &control > YR> > YR> calculation = 'scf' > YR> > YR> restart_mode='from_scratch' > YR> > YR> prefix='ConvTest' > YR> > YR> outdir = './ConvergenceTests' > YR> > YR> pseudo_dir = '../pseudo' > YR> > YR> tstress = .true. > YR> > YR> tprnfor = .true. > YR> > YR> / > YR> > YR> &system > YR> > YR> ibrav= 0 > YR> > YR> celldm(1) = 8.207702028 > YR> > YR> nat= 14 > YR> > YR> ntyp= 2 > YR> > YR> ecutwfc = 38 > YR> > YR> ecutrho = 380 > YR> > YR> occupations = 'smearing' > YR> > YR> degauss = 0.03 > YR> > YR> smearing = 'cold' > YR> > YR> / > YR> > YR> &electrons > YR> > YR> mixing_beta = 0.7 > YR> > YR> conv_thr = 1.0d-8 > YR> > YR> / > YR> > YR> CELL_PARAMETERS {alat} > YR> > YR> 1.010363552 0.000000012 0.000000000 > YR> > YR> 0.000000021 1.750048386 -0.000024105 > YR> > YR> 0.000000000 -0.000012933 0.925 > YR> > YR> ATOMIC_SPECIES > YR> > YR> C 12.0107 C.pz-rrkjus.UPF.txt > YR> > YR> Li 6.941 Li_VDB_LDA_SEMI.UPF.txt > YR> > YR> ATOMIC_POSITIONS {angstrom} > YR> > YR> Li 0.000000030 2.506788198 -0.000140635 > YR> > YR> Li 2.171198117 6.271103089 -0.000356521 > YR> > YR> C 1.467363622 2.526363526 2.006309099 > YR> > YR> C 0.733070280 1.265423702 2.006682218 > YR> > YR> C 0.738585262 3.794292056 2.006616072 > YR> > YR> C 1.464475654 0.009242556 2.006460051 > YR> > YR> C 2.923841993 0.009242573 2.006460051 > YR> > YR> C 3.649732475 3.794292091 2.006616072 > YR> > YR> C 3.655247398 1.265423737 2.006682218 > YR> > YR> C 2.920954087 2.526363543 2.006309099 > YR> > YR> C 3.657326610 6.344930347 2.006451947 > YR> > YR> C 0.730991187 6.344930313 2.006451947 > YR> > YR> C 1.464091389 5.063798994 2.006936383 > YR> > YR> C 2.924226378 5.063799011 2.006936383 > YR> > YR> K_POINTS {automatic} > YR> > YR> 14 8 16 0 0 0 > YR> > YR> > YR> > YR> -Yaser Rehem > YR> > YR> Rehem Research & Consulting > YR> > YR> > YR> > YR> > YR> > > YR> > -- > YR> > = > YR> > > ====================================================================== > YR> > Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http:// > YR> > www.cmm.upenn.edu > YR> > Center for Molecular Modeling -- University of > Pennsylvania > YR> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA > YR> > 19104-6323 > YR> > tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: > 1-215-898-5425 > YR> > = > YR> > > ====================================================================== > YR> > If you make something idiot-proof, the universe creates a better > YR> > idiot. > YR> > YR> _______________________________________________ > YR> Pw_forum mailing list > YR> Pw_forum at pwscf.org > YR> http://www.democritos.it/mailman/listinfo/pw_forum > 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.