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[Paul Fons <paul-fons@aist.go.jp>]

Greetings, 

  I was doing a convergence study for a structure for various cutoff energies 20,30,40, and 50 Ha.  Strangely, all worked fine until I reached 50 Ha.  For ecut 50 Ha, abinit crashes without warning during the first SCF loop. The version of abinit used is the current version of 5.4.3 compiled with the latest Intel (10.0.17) fortran compiler on darwin.  All of the automatic tests of the build work fine.  I have not seen strange crashes of this type before and would like to track down the cause.  As the intel compiler has a check option which generates runtime code that checks for proper memory use, I compiled a "debug" version of abinit and ran the same code again.  I would use the 64 bit debugger that comes with the compiler to nail down a little bit more about location, but it has trouble finding some symbols in dynamic libraries upon reading of the abinis binary that put it into a seemingly endless error loop (that has nothing to do with the abinit memory problem). 

Any ideas as to what might be going wrong? 

The input file as well as the full output (up to the crash) is included below.  The code is compiled using 64 bits, so memory allocation failures should not be a problem.

The last breath of the run is below.  The Intel compiler reports that PAWRAD is being used without being allocated.

== DATASET  1 ==================================================================

 dtsetcopy : copying area  algalch    the actual size (           3 

 ) of the index (           1 )  differs from its standard size (           0 )

 dtsetcopy : copying area  kberry     the actual size (          20 

 ) of the index (           2 )  differs from its standard size (           1 )

 dtsetcopy : copying area  nband      the actual size (          10 

 ) of the index (           1 )  differs from its standard size (           1 )

  dtsetcopy : allocated densty= T

 dtsetcopy : copying area  mixalch    the actual size (           3 

 ) of the index (           1 )  differs from its standard size (           0 )

 dtsetcopy : copying area  mixalch    the actual size (           3 

 ) of the index (           2 )  differs from its standard size (           0 )

 dtsetcopy : copying area  shiftk     the actual size (           8 

 ) of the index (           2 )  differs from its standard size (           1 )

 getdim_nloc : deduce lmnmax  =  16, lnmax  =   4,

                      lmnmaxso=  16, lnmaxso=   4.

forrtl: severe (408): fort: (8): Attempt to fetch from allocatable variable PAWRAD when it is not allocated

The content of the (4) status files is also included here

 Status file, with repetition rate  49, status number    99

 

  Level abinit         : call driver   

  Level driver         : call gstate   

  Level gstate         : call scfcv    

  Level scfcv          : call vtorho   

  istep   =    1

  Level vtorho         : loop ikpt     

  isppol  =    1

  ikpt    =    4

 

 Status file, with repetition rate  49, status number    99

 

  Level abinit         : call driver   

  Level driver         : call gstate   

  Level gstate         : call scfcv    

  Level scfcv          : call vtorho   

  istep   =    1

  Level vtorho         : call vtowfk   

  isppol  =    1

  ikpt    =    6

  Level vtowfk         : deallocate    

 

 Status file, with repetition rate  49, status number    99

 

  Level abinit         : call driver   

  Level driver         : call gstate   

  Level gstate         : call scfcv    

  Level scfcv          : call vtorho   

  istep   =    1

  Level vtorho         : call vtowfk   

  isppol  =    1

  ikpt    =    9

  Level vtowfk         : call pw_orthon

  inonsc  =    2

 

 Status file, with repetition rate  49, status number    50

 

  Level abinit         : call driver   

  Level driver         : call gstate   

  Level gstate         : call scfcv    

  Level scfcv          : call vtorho   

  istep   =    1

  Level vtorho         : call vtowfk   

  isppol  =    1

  ikpt    =   10

  Level vtowfk         : call normev   

  inonsc  =    1

 

Attachment: debug output
Description: Binary data

Attachment: GeSb2Te4.in
Description: Binary data

Dr. Paul Fons

Nano-Optics Reseach Team

Team Leader

National Institute for Advanced Industrial Science & Technology

METI

Center for Applied Near-Field Optics Research (CANFOR)

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Tsukuba, Ibaraki JAPAN 305-8568

tel. +81-298-61-5636

fax. +81-298-61-2939

email: paul-fons@aist.go.jp

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