The ABINIT Users Mailing List ( CLOSED )

[sara yazdani <sarayazdani@yahoo.com>]

Dear Sir,

 

Thanks for running my input file.

 

I have checked with memtest86, but it does not show anything wrong with the memory. I am using INTEL(R) CORE TM 2 DUO Processor.

 

Since you told me the problem may arise from my computer I have written details for the manufacturer to see if they can find any conflict !!! If I found anything solvable, I will write for all.

 

Thanks again.

 

Regards,

Sara

--- On Fri, 3/10/08, jimprtlnd01@gmail.com <jimprtlnd01@gmail.com> wrote:

From: jimprtlnd01@gmail.com <jimprtlnd01@gmail.com>
Subject: Re: Re: [abinit-forum] Haulting of the run
To: anglade@gmail.com, forum@abinit.org
Date: Friday, 3 October, 2008, 2:38 PM

THIS IS ALMOST EXACTLY the behavior I'm seeing.  Please continue to look
into
this.  I get constant hangs (where it stops updating the log files) and
SEGMENTATION FAULTS galore.

I am running on a 8-core Mac Pro.  I have tried gfortran, and intel compilers. 
I have tried 5.4.4, 5.5.4, and 5.6.2.  I have tried multiple input files.

All exhibit similar behavior.  Hang or segmentation fault.  Usually if I let
the hang run for a couple of hours, it eventually crashes with a seg fault.

I can sometimes get it through Broyden Step 0, but only by changing my input
file, lowering ecut to 20 or something like that.

Please please let me know what I can do to help track this down.  I'm
running
very similar molecules, like Fe3O4, Cu2O.

I will include an input file for completeness.	I can provide any more
information, and will be HAPPY to work with someone to track this down and get
it fixed.  I am an experienced software developer, so I think I can be a lot of
help with running tests and tracking this bug.

It's preventing me from using ABINIT to accomplish anything.

One more thing.  In this particular instance, a dilatmx of 1.2 caused it not to
crash.	But, instead it exited with an error saying it needed at least dilatms
of 1.58.  So you see my dilemma...

******* Input file


  kptopt   1		# Automatic generation of k points, taking
			     # into account the symmetry
  tolvrs   1.0d-12	# SCF stopping criterion
  iscf	 5	      # Self-consistent calculation, using algorithm 5

 
#######################################################################
#Common input variables

 chkprim  0 

#Definition of the atom types
acell	3*4.252 angstrom
 ntypat   2
 znucl	8 29 
 natom	 9
 typat 1 2 2 1 1 2 1 2 1 
 xangst 	      1.265   1.054   -0.917
	       2.604   0.846   0.438
	       -0.211	2.047	-0.208
	       3.944   0.638   1.793
	       -1.69   3.043   0.503
	       0.658   -0.672	-1.487
	       0.05   -2.403   -2.059
	       2.005   1.989   -2.403
	       2.752   2.932   -3.903



#Gives the number of band, explicitely (do not take the default)
  nband  72
#  iprcel 142

#Exchange-correlation functional

  ixc	1	      # LDA Teter Pade parametrization

#Definition of the planewave basis set

  nstep  60
  ecut	70.0	       # Maximal kinetic energy cut-off, in Hartree
  optcell 2
  ecutsm 0.5
  ionmov 2
  ntime 80 # number of steps of calculations IF ionmove = 1 or 2 
# toldff 5.0d-5
# toldfe 1.0d-4
# occopt 3   # **** may need to change for metals
  tolmxf 5.0d-4  #**** this is to speed up geometry optimization
  dilatmx 1.8
  strprecon 0.1

   diemac   9.0