Below is the input file for H2O molecule that works for a serial case :
&CONTROL calculation = "cp-wf", restart_mode = "from_scratch", nstep = 1000, iprint = 100, isave = 100, dt = 4.D0, ndr = 50, ndw = 51, etot_conv_thr = 1.D-16, ekin_conv_thr = 1.D-16, prefix = "h2o_mol", pseudo_dir = '/home/somesh/QE/pseudo/' outdir = '.', / &SYSTEM ibrav = 1, celldm(1) = 20.0, nat = 3, ntyp = 2, ecutwfc = 25.D0, nspin = 2, tot_magnetization = 0 ! nr1b = 10, nr2b = 10, nr3b = 10, / &ELECTRONS emass = 350.D0, emass_cutoff = 3.D0, ortho_eps = 5.D-8, ortho_max = 250, electron_dynamics = "damp", electron_damping = 0.15, / &IONS ion_dynamics = "none", / &WANNIER adapt = .true., nsteps = 100, / ATOMIC_SPECIES O 16.D0 O.blyp-mt.UPF H 2.D0 H.blyp-vbc.UPF ATOMIC_POSITIONS (bohr) O 10.0000 10.0000 10.000 H 11.7325 9.6757 10.000 H 9.6757 11.7325 10.000 When I tried to run it in parallel, it fails. As I described in my last message, I was giving number of processors < number of wannier functions. Regards Somesh P.S. I never tried to run the 64 molecule case on a desktop. On Tue, Sep 21, 2010 at 4:31 PM, Paolo Giannozzi <giannozz at democritos.it>wrote: > Somesh Kumar Bhattacharya wrote: > > > The calculation fails on cineca machines. I don't have any other machine > > to test it. > > it's too big to be run on a desktop pc. You should first of all > find out if the memory is sufficient. > > > Secondly, I can run a similar calculation of a single H2O molecule in > > serial on a desktop. However, when I try to do the same single molecule > > H2O on a parallel version, it gives the same segmentation error. > > how do you know it is "the same"? There are 1001 reasons that can > lead to a segmentation fault, insufficient memory being the most > obvious. > > Anyway: please provide a small test that can be run on a desktop PC > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Somesh Kr. Bhattacharya Post Doctoral Fellow Room No. 263, Leonardo Building, The Abdus Salam International Centre for Theoretical Physics Strada Costiera, 11 I-34014 Trieste Italy Phone: +39-040-2240399 http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100921/b76da516/attachment.htm
