[Pw_forum] regarding 'nscf' calculation

[fateme hooshmand]

 we have the same problem with nscf calculation in 16 processor parallel run  (in quantum espresso 5.0.1) 
-the error message is 
################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23 
# foundl
# ERROR IN: iotk_close_read (iotk_files.f90:746)
# CVS Revision: 1.20 
#################################################################
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD 
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

- our compiler is ifort 12
- input files for self consistent field calculation and non-scf calculations are:

###################################################
&CONTROL
  calculation  ="scf",
  pseudo_dir   = "./",
  outdir       = "./",
  prefix       = "test",
  verbosity    = 'high',
  tprnfor       = .true.,
  tstress       = .true.,
/
&SYSTEM
  ibrav       = 4,
  celldm(1)   = 9.282,
  celldm(3)   = 2.035,
  nat         = 8,
  ntyp        = 1,
  ecutwfc     = 37,
  nspin       = 2,
  starting_magnetization(1)=0.5,
  occupations='smearing',
  smearing   ='m-v',
  degauss    =0.003,
/
&ELECTRONS
  conv_thr  = 1.0d-10,
  mixing_beta = 0.3d0,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
C  12.010   C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
####################################
&CONTROL
  calculation  = 'nscf',
  pseudo_dir   = "./",
  outdir       = "./",
  prefix       = "test",
  verbosity    = 'high',
  tprnfor       = .true.,
  tstress       = .true.,
/
&SYSTEM
  ibrav       = 4,
  celldm(1)   = 9.282,
  celldm(3)   = 2.035,
  nat         = 8,
  ntyp        = 1,
  ecutwfc     = 37,
  nspin       = 2,
  nosym       = .true.,
  starting_magnetization(1)=0.5,
  occupations= 'tetrahedra',
/
&ELECTRONS
  conv_thr  = 1.0d-10,
  mixing_beta = 0.3d0,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
C  12.010   C.pbe-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {angstrom}
############################################
I have searched in PW Forum the same report but you said that for solving this problem "The only solution is to upgrade the compiler"
http://qe-forge.org/pipermail/pw_forum/2012-November/100424.html
But in this case you suggest the newest version of ifort(14 for example)? in IBM machines is it vital to manually add the macro "-D__IOTK_WORKAROUND1" to DFLAGS in the make.sys or not?
any help will be appreciated



----- Original Message -----
From: "Paolo Giannozzi" <paolo.giannozzi at uniud.it>
To: "PWSCF Forum" <pw_forum at pwscf.org>
Sent: Wednesday, September 3, 2014 1:43:56 PM
Subject: Re: [Pw_forum] regarding 'nscf' calculation

On Wed, 2014-09-03 at 11:59 +0530, kulwinder kaur wrote:


> please tell me where is problem ?

the problem is that asking "please tell me where is problem"
(after NOT providing needed information to locate the problem) 
has the potential to irritate anybody who could tell where the
problem is. Anyway:

you are reading a file written by a newer code version with an 
old code version. The tag CELL_SYMMETRY is no longer written 
to file since august 2011. Newer code version can read the file
written by early code versions, but not the opposite.

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

-- 
f.Houshmand
Faculty of chemistry K.N.Toosi University of Technology