Below is the input file for H2O molecule that works for a serial case : <div><br></div><div><br><div>&CONTROL</div><div> calculation = "cp-wf",</div><div> restart_mode = "from_scratch",</div><div>
nstep = 1000,</div><div> iprint = 100,</div><div> isave = 100,</div><div> dt = 4.D0,</div><div> ndr = 50,</div><div> ndw = 51,</div><div> etot_conv_thr = 1.D-16,</div>
<div> ekin_conv_thr = 1.D-16,</div><div> prefix = "h2o_mol",</div><div> pseudo_dir = '/home/somesh/QE/pseudo/'</div><div> outdir = '.',</div><div>/</div><div>&SYSTEM</div>
<div> ibrav = 1,</div><div> celldm(1) = 20.0,</div><div> nat = 3,</div><div> ntyp = 2,</div><div> ecutwfc = 25.D0,</div><div> nspin = 2,</div><div> tot_magnetization = 0</div><div>! nr1b = 10, nr2b = 10, nr3b = 10,</div>
<div>/</div><div>&ELECTRONS</div><div> emass = 350.D0,</div><div> emass_cutoff = 3.D0,</div><div> ortho_eps = 5.D-8,</div><div> ortho_max = 250,</div><div> electron_dynamics = "damp",</div>
<div> electron_damping = 0.15,</div><div>/</div><div>&IONS</div><div> ion_dynamics = "none",</div><div>/</div><div>&WANNIER</div><div> adapt = .true.,</div><div> nsteps = 100,</div><div>/</div><div>
ATOMIC_SPECIES</div><div>O 16.D0 O.blyp-mt.UPF</div><div>H 2.D0 H.blyp-vbc.UPF</div><div>ATOMIC_POSITIONS (bohr)</div><div>O 10.0000 10.0000 10.000</div><div>H 11.7325 9.6757 10.000</div><div>H 9.6757 11.7325 10.000</div>
<div><br></div><div>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. </div><div><br></div><div>Regards</div><div><br></div>
<div>Somesh</div><div><br></div><div>P.S. I never tried to run the 64 molecule case on a desktop. </div><div><br></div><div><br></div><div><br></div><div class="gmail_quote">On Tue, Sep 21, 2010 at 4:31 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;"><div class="im">Somesh Kumar Bhattacharya wrote:<br>
<br>
> The calculation fails on cineca machines. I don't have any other machine<br>
> to test it.<br>
<br>
</div>it's too big to be run on a desktop pc. You should first of all<br>
find out if the memory is sufficient.<br>
<div class="im"><br>
> Secondly, I can run a similar calculation of a single H2O molecule in<br>
> serial on a desktop. However, when I try to do the same single molecule<br>
> H2O on a parallel version, it gives the same segmentation error.<br>
<br>
</div>how do you know it is "the same"? There are 1001 reasons that can<br>
lead to a segmentation fault, insufficient memory being the most<br>
obvious.<br>
<br>
Anyway: please provide a small test that can be run on a desktop PC<br>
<div><div></div><div class="h5"><br>
P.<br>
--<br>
Paolo Giannozzi, Democritos and University of Udine, Italy<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Somesh Kr. Bhattacharya<br>Post Doctoral Fellow<br>Room No. 263,<br>Leonardo Building,<br>The Abdus Salam International Centre for Theoretical Physics<br>Strada Costiera, 11<br>
I-34014 Trieste<br>Italy<br>Phone: +39-040-2240399<br><a href="http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/">http://portal.ictp.it/cmsp/members/postdoctoral-fellows/somesh-kumar-bhattacharya/</a><br>
</div>