[Pw_forum] prob with cp-wf
Somesh Kumar Bhattacharya
somesh.kb at gmail.com
Tue Sep 21 15:09:19 CEST 2010
Hi Paolo,
Sorry for the input file :
The complete one is below :
&CONTROL
calculation = 'cp-wf',
title = 'Amorphous Ice and EE',
prefix='amor-ice-ee'
ndr = 50,
ndw = 51,
restart_mode = 'from_scratch'
nstep = 1000,
iprint = 100,
isave = 100,
tprnfor = .TRUE.,
dt = 4.d0
etot_conv_thr = 1.d-5,
pseudo_dir= '/gpfs/scratch/userictp/ictpcm16/pseudo/'
max_seconds = 21000,
/
&SYSTEM
ibrav= 0,
celldm(1) = 1.0,
nat= 192,
ntyp= 2,
nspin = 1,
ecutwfc =80.0,
ecfixed = 68.0,
q2sigma = 8.0,
nbnd=513,
tot_charge = -1,
/
&ELECTRONS
emass = 200.d0,
emass_cutoff = 2.5d0,
orthogonalization = 'ortho',
ortho_eps = 5.d-8,
ortho_max = 28,
electron_dynamics = 'damp'
/
&IONS
ion_dynamics = 'none'
ion_radius(1) = 0.8d0,
ion_radius(2) = 0.8d0,
/
&WANNIER
adapt = .true.,
nsteps = 100,
/
ATOMIC_SPECIES
O 15.9990 O.blyp-mt.UPF
H 1.0008 H.blyp-vbc.UPF
ATOMIC_POSITIONS (angstrom)
O 0.10050E+02 0.76609E+01 0.53241E+01 1 1 1 1
O 0.14681E+02 0.43002E+01 0.26406E+01 1 1 1 1
O 0.16186E+02 0.10293E+02 0.10190E+02 1 1 1 1
O 0.76912E+01 0.12696E+02 0.58596E+01 1 1 1 1
O 0.10611E+02 0.11355E+02 0.23346E+01 1 1 1 1
O 0.72755E+01 0.49979E+01 0.60073E+01 1 1 1 1
O 0.60692E+01 0.11413E+02 0.76575E+01 1 1 1 1
O 0.58212E+01 0.35473E+01 0.26764E+01 1 1 1 1
O 0.16143E+02 0.52818E+01 0.10493E+02 1 1 1 1
O 0.11928E+02 0.40990E+01 0.62768E+01 1 1 1 1
O 0.59251E+01 0.11427E+02 0.10525E+02 1 1 1 1
O 0.62330E+01 0.15141E+01 0.10873E+02 1 1 1 1
O 0.13516E+02 0.39298E+01 0.10963E+02 1 1 1 1
O 0.75307E+01 0.10319E+02 -0.21023E+00 1 1 1 1
O 0.61103E+01 0.26737E+01 0.53330E+01 1 1 1 1
O 0.39421E+01 0.54188E+01 0.23858E+01 1 1 1 1
O 0.98251E+01 0.13416E+02 0.72376E+01 1 1 1 1
O 0.11775E+02 0.13821E+02 0.27902E+01 1 1 1 1
O 0.40894E+01 0.68185E+01 -0.50521E+00 1 1 1 1
O 0.70352E+01 0.77315E+01 -0.67776E+00 1 1 1 1
O 0.13032E+02 0.11912E+02 0.54367E+01 1 1 1 1
O 0.79946E+01 0.83715E+01 0.37856E+01 1 1 1 1
O 0.94996E+01 0.31317E+01 0.88059E+01 1 1 1 1
O 0.10342E+02 0.30701E+01 0.11860E+01 1 1 1 1
O 0.13662E+02 0.13606E+02 0.11005E+02 1 1 1 1
O 0.38246E+01 0.74449E+01 0.39497E+01 1 1 1 1
O 0.16573E+02 0.12982E+02 0.70078E+01 1 1 1 1
O 0.14325E+02 0.16642E+01 0.27419E+01 1 1 1 1
O 0.12619E+02 0.44514E+01 0.74222E+00 1 1 1 1
O 0.12217E+02 0.78936E+01 0.38662E+01 1 1 1 1
O 0.38544E+01 0.10165E+02 0.33184E+01 1 1 1 1
O 0.55168E+01 0.13913E+02 0.98810E+00 1 1 1 1
O 0.14958E+02 0.10728E+02 0.14855E+01 1 1 1 1
O 0.14063E+02 0.82235E+01 0.75328E+01 1 1 1 1
O 0.96928E+01 0.50255E+01 0.49634E+01 1 1 1 1
O 0.11058E+02 0.12569E+02 0.10845E+02 1 1 1 1
O 0.10019E+02 0.84837E+01 0.80330E+01 1 1 1 1
O 0.15473E+02 0.12464E+02 0.46456E+01 1 1 1 1
O 0.49611E+01 0.35401E+01 0.93536E+01 1 1 1 1
O 0.10158E+02 0.10677E+02 -0.16527E+00 1 1 1 1
O 0.73662E+01 0.46998E+01 0.86410E+01 1 1 1 1
O 0.15119E+02 0.89701E+01 -0.56502E+00 1 1 1 1
O 0.11612E+02 0.14173E+02 0.54365E+01 1 1 1 1
O 0.12117E+02 0.74237E+01 0.93207E+01 1 1 1 1
O 0.11520E+02 0.69213E+01 0.13692E+01 1 1 1 1
O 0.11904E+02 0.46856E+01 0.89255E+01 1 1 1 1
O 0.12867E+02 0.10408E+02 0.32626E+01 1 1 1 1
O 0.15391E+02 0.13102E+02 0.54147E+00 1 1 1 1
O 0.81972E+01 0.11085E+02 0.35952E+01 1 1 1 1
O 0.13291E+02 0.10721E+02 0.76854E+01 1 1 1 1
O 0.92727E+01 0.20574E+01 0.11342E+02 1 1 1 1
O 0.61288E+01 0.11462E+02 0.18765E+01 1 1 1 1
O 0.12226E+02 0.85331E+01 -0.69902E+00 1 1 1 1
O 0.86513E+01 0.70391E+01 0.15026E+01 1 1 1 1
O 0.57127E+01 0.86340E+01 0.78603E+01 1 1 1 1
O 0.84309E+01 0.44819E+01 0.24723E+01 1 1 1 1
O 0.14508E+02 0.43435E+01 0.54487E+01 1 1 1 1
O 0.14382E+02 0.70165E+01 0.51478E+01 1 1 1 1
O 0.60352E+01 0.73393E+01 0.53135E+01 1 1 1 1
O 0.38800E+01 0.28723E+01 0.69386E+01 1 1 1 1
O 0.76488E+01 0.73864E+01 0.91298E+01 1 1 1 1
O 0.10756E+02 0.11160E+02 0.84779E+01 1 1 1 1
O 0.16357E+02 0.79793E+01 0.87477E+01 1 1 1 1
O 0.14930E+02 0.12304E+02 0.90595E+01 1 1 1 1
H 0.92869E+01 0.80362E+01 0.47862E+01 1 1 1 1
H 0.11409E+02 0.78848E+01 0.44717E+01 1 1 1 1
H 0.99546E+01 0.66663E+01 0.52326E+01 1 1 1 1
H 0.10054E+02 0.82394E+01 0.70652E+01 1 1 1 1
H 0.15576E+02 0.48351E+01 0.24255E+01 1 1 1 1
H 0.13314E+02 0.43563E+01 0.14654E+01 1 1 1 1
H 0.14527E+02 0.44368E+01 0.36066E+01 1 1 1 1
H 0.14541E+02 0.26524E+01 0.27434E+01 1 1 1 1
H 0.15402E+02 0.96043E+01 0.11348E+02 1 1 1 1
H 0.50370E+01 0.10996E+02 0.10569E+02 1 1 1 1
H 0.16268E+02 0.94998E+01 0.95968E+01 1 1 1 1
H 0.15699E+02 0.11052E+02 0.97368E+01 1 1 1 1
H 0.85189E+01 0.12976E+02 0.63556E+01 1 1 1 1
H 0.79306E+01 0.12146E+02 0.50636E+01 1 1 1 1
H 0.67294E+01 0.11848E+02 0.70324E+01 1 1 1 1
H 0.67894E+01 0.14390E+02 0.55014E+01 1 1 1 1
H 0.11426E+02 0.12910E+02 0.25605E+01 1 1 1 1
H 0.10357E+02 0.10938E+02 0.78748E+00 1 1 1 1
H 0.11369E+02 0.10824E+02 0.27242E+01 1 1 1 1
H 0.97614E+01 0.11271E+02 0.28637E+01 1 1 1 1
H 0.88101E+01 0.49465E+01 0.54490E+01 1 1 1 1
H 0.72651E+01 0.49616E+01 0.70094E+01 1 1 1 1
H 0.67752E+01 0.58133E+01 0.56959E+01 1 1 1 1
H 0.66659E+01 0.34677E+01 0.55799E+01 1 1 1 1
H 0.62833E+01 0.11559E+02 0.86118E+01 1 1 1 1
H 0.45358E+01 0.12282E+02 0.72811E+01 1 1 1 1
H 0.58247E+01 0.96207E+01 0.77476E+01 1 1 1 1
H 0.74973E+01 0.41139E+01 0.25379E+01 1 1 1 1
H 0.51133E+01 0.42967E+01 0.25845E+01 1 1 1 1
H 0.57914E+01 0.31861E+01 0.36022E+01 1 1 1 1
H 0.54639E+01 0.21426E+01 0.15556E+01 1 1 1 1
H 0.16520E+02 0.60752E+01 0.11283E+02 1 1 1 1
H 0.15251E+02 0.48439E+01 0.10646E+02 1 1 1 1
H 0.39571E+01 0.44434E+01 0.10134E+02 1 1 1 1
H 0.16401E+02 0.71265E+01 0.92266E+01 1 1 1 1
H 0.11150E+02 0.45127E+01 0.58040E+01 1 1 1 1
H 0.11934E+02 0.43354E+01 0.72499E+01 1 1 1 1
H 0.13599E+02 0.41417E+01 0.57977E+01 1 1 1 1
H 0.11698E+02 0.25024E+01 0.57457E+01 1 1 1 1
H 0.65437E+01 0.10979E+02 0.11180E+02 1 1 1 1
H 0.62370E+01 0.13118E+02 0.10708E+02 1 1 1 1
H 0.72059E+01 0.16370E+01 0.11002E+02 1 1 1 1
H 0.58739E+01 0.14096E+02 0.85167E-01 1 1 1 1
H 0.53187E+01 0.27474E+01 0.98564E+01 1 1 1 1
H 0.13229E+02 0.41775E+01 -0.77408E+00 1 1 1 1
H 0.13551E+02 0.29344E+01 0.10952E+02 1 1 1 1
H 0.12529E+02 0.43453E+01 0.96318E+01 1 1 1 1
H 0.85426E+01 0.10454E+02 -0.20510E+00 1 1 1 1
H 0.71455E+01 0.87188E+01 -0.50977E+00 1 1 1 1
H 0.70889E+01 0.10691E+02 0.60263E+00 1 1 1 1
H 0.46458E+01 0.28817E+01 0.62852E+01 1 1 1 1
H 0.40182E+01 0.57681E+01 0.14764E+01 1 1 1 1
H 0.38960E+01 0.66285E+01 0.32547E+01 1 1 1 1
H 0.95539E+01 0.23147E+01 0.82241E+01 1 1 1 1
H 0.10489E+02 0.13665E+02 0.65203E+01 1 1 1 1
H 0.10141E+02 0.12578E+02 0.76933E+01 1 1 1 1
H 0.10698E+02 0.23546E+01 0.17885E+01 1 1 1 1
H 0.12579E+02 0.13178E+01 0.27062E+01 1 1 1 1
H 0.11514E+02 0.14172E+02 0.44369E+01 1 1 1 1
H 0.50299E+01 0.71540E+01 -0.53941E+00 1 1 1 1
H 0.16274E+02 0.77607E+01 -0.50468E+00 1 1 1 1
H 0.81302E+01 0.72294E+01 0.67181E+00 1 1 1 1
H 0.72421E+01 0.75867E+01 0.11032E+02 1 1 1 1
H 0.14554E+02 0.12212E+02 0.49822E+01 1 1 1 1
H 0.12522E+02 0.12771E+02 0.55111E+01 1 1 1 1
H 0.12977E+02 0.10989E+02 0.40789E+01 1 1 1 1
H 0.13069E+02 0.11428E+02 0.63226E+01 1 1 1 1
H 0.81050E+01 0.10097E+02 0.37381E+01 1 1 1 1
H 0.81547E+01 0.79005E+01 0.29180E+01 1 1 1 1
H 0.72104E+01 0.79837E+01 0.42850E+01 1 1 1 1
H 0.94063E+01 0.26410E+01 0.10552E+02 1 1 1 1
H 0.10345E+02 0.36559E+01 0.87763E+01 1 1 1 1
H 0.81383E+01 0.40646E+01 0.87539E+01 1 1 1 1
H 0.11798E+02 0.38945E+01 0.92349E+00 1 1 1 1
H 0.96193E+01 0.35809E+01 0.16635E+01 1 1 1 1
H 0.96635E+01 0.24733E+01 -0.45115E+00 1 1 1 1
H 0.12738E+02 0.13219E+02 0.11038E+02 1 1 1 1
H 0.14284E+02 0.13378E+02 -0.81055E+00 1 1 1 1
H 0.14491E+02 0.12930E+02 0.97192E+01 1 1 1 1
H 0.38965E+01 0.91982E+01 0.36044E+01 1 1 1 1
H 0.15856E+02 0.74852E+01 0.43660E+01 1 1 1 1
H 0.51353E+01 0.73381E+01 0.48137E+01 1 1 1 1
H 0.16544E+02 0.20901E+01 0.69498E+01 1 1 1 1
H 0.16223E+02 0.12770E+02 0.60809E+01 1 1 1 1
H 0.15500E+02 0.12731E+02 0.83546E+01 1 1 1 1
H 0.15291E+02 0.13196E+02 0.39835E+01 1 1 1 1
H 0.14840E+02 0.13877E+02 0.18832E+01 1 1 1 1
H 0.11912E+02 0.60290E+01 0.11531E+01 1 1 1 1
H 0.11819E+02 0.72121E+01 0.22820E+01 1 1 1 1
H 0.12480E+02 0.88403E+01 0.36626E+01 1 1 1 1
H 0.13564E+02 0.72374E+01 0.45975E+01 1 1 1 1
H 0.15699E+02 0.10526E+02 0.21594E+01 1 1 1 1
H 0.16399E+02 0.10978E+02 0.39319E+01 1 1 1 1
H 0.53648E+01 0.11011E+02 0.23101E+01 1 1 1 1
H 0.34596E+01 0.13170E+02 0.60397E+00 1 1 1 1
H 0.58772E+01 0.12396E+02 0.15901E+01 1 1 1 1
H 0.14990E+02 0.10027E+02 0.77363E+00 1 1 1 1
H 0.13592E+02 0.10568E+02 0.25894E+01 1 1 1 1
H 0.15281E+02 0.12136E+02 0.86419E+00 1 1 1 1
H 0.12891E+02 0.77016E+01 0.87494E+01 1 1 1 1
H 0.13612E+02 0.97653E+01 0.76083E+01 1 1 1 1
H 0.14111E+02 0.77803E+01 0.66252E+01 1 1 1 1
H 0.14969E+02 0.81163E+01 0.79451E+01 1 1 1 1
H 0.94604E+01 0.47722E+01 0.40302E+01 1 1 1 1
H 0.10437E+02 0.11415E+02 0.11883E+02 1 1 1 1
H 0.10411E+02 0.13330E+02 0.10986E+02 1 1 1 1
H 0.10895E+02 0.12106E+02 0.99767E+01 1 1 1 1
H 0.10795E+02 0.80582E+01 0.85021E+01 1 1 1 1
H 0.85166E+01 0.77592E+01 0.87930E+01 1 1 1 1
H 0.10273E+02 0.10294E+02 0.83887E+01 1 1 1 1
H 0.65202E+01 0.43007E+01 0.89727E+01 1 1 1 1
H 0.45505E+01 0.32707E+01 0.84554E+01 1 1 1 1
H 0.11578E+02 0.92806E+01 -0.63868E+00 1 1 1 1
H 0.76180E+01 0.63999E+01 0.89681E+01 1 1 1 1
H 0.14153E+02 0.87817E+01 -0.71366E+00 1 1 1 1
H 0.12173E+02 0.77953E+01 0.10245E+02 1 1 1 1
H 0.11858E+02 0.56699E+01 0.90758E+01 1 1 1 1
H 0.11987E+02 0.79213E+01 0.63115E-01 1 1 1 1
H 0.96337E+01 0.70726E+01 0.13330E+01 1 1 1 1
H 0.74597E+01 0.11328E+02 0.29631E+01 1 1 1 1
H 0.11701E+02 0.10960E+02 0.81966E+01 1 1 1 1
H 0.13916E+02 0.11279E+02 0.82366E+01 1 1 1 1
H 0.83870E+01 0.53998E+01 0.20864E+01 1 1 1 1
H 0.64813E+01 0.82363E+01 0.83833E+01 1 1 1 1
H 0.59144E+01 0.78362E+01 0.61630E+01 1 1 1 1
H 0.43681E+01 0.80285E+01 0.83954E+01 1 1 1 1
H 0.14453E+02 0.60275E+01 0.52899E+01 1 1 1 1
H 0.15223E+02 0.38965E+01 0.59663E+01 1 1 1 1
CELL_PARAMETERS
24.347851385876538 0.36920984085018538 -0.16930057214376279
0.37628734578661066 23.766046075564496
3.59168252649787120E-002
-0.17599055343917119 3.60113432262023428E-002 23.893191637002520
The calculation fails on cineca machines. I don't have any other machine to
test it.
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. I checked the
document and the code. We need to have less number of processors than the
wannier functions to be calculated. So for a single molecule ( with nspin
=2 ), when there are 8 wannier functions to be calculated ( 4 for up and 4
for down spin) , the parallel version fails while a serial version gives
correct results.
While doing the parallel calculation I am keeping the number of processors <
8, then I have the segmentation fault error.
For number of processors > 8, I have the error
: task # 10
from cp-wf : error # 1
Number of Processors is greater than the number of states
Hope I am able to explain the problem properly.
Waiting for your comment.
Somesh
On Tue, Sep 21, 2010 at 2:36 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:
> Somesh Kumar Bhattacharya wrote:
>
> > The input file is :
>
> incomplete (&control namelist is missing)...
>
> > Can anybody provide a solution for this?
>
> ...so nobody can provide any solution.
>
> As explained a diverging number of times, "segmentation fault"
> means nothing but "something very wrong happened".
> There is NO WAY anybody can say anything sensible about a
> "segmentation fault" without additional information.
> First and most important piece of information:
> * Is the problem reproducible with different compilers /
> libraries / op.sys / hardware / input options / examples /
> phases of the moon?
>
> 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/
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