The ABINIT Users Mailing List ( CLOSED )

[Roberto Pasianot <pasianot@cnea.gov.ar>]

 Hello developers and gurus out there !,

 A few days ago I reported a failure with "make test1",

        ABINIT's version: 4.2.3 (and 4.0.4, and ...)
        System          : Linux , Athlon processor
        compiler        : pgi 3.3-2
 
        ../abinis < test1.files > test1.log
        0: RESHAPE: not enough elements in SOURCE array

 I've found that the offending code is related to some of the
 "reshape" sentences in ./Src_3iovars/outvars.f and did something
 to fix them; the test is passing now. Please see below for 
 the relevant lines. The fix consisted in adding the PAD argument 
 set to zero.
 
 Now, because I'm not a F90 sage I have two questions

 1) Is that a real fix or am I breaking the code ?
 2) Are those bugs in ABINIT or in my compiler ?

 Best regards,

 Roberto
 
--------------------------------------------------------------------

!symrel 
 if(multi_nsym==0)then
  do idtset=0,ndtset_alloc
   intarr(1:3*3*nsym,idtset)=&
&   reshape(dtsets(idtset)%symrel(1:3,1:3,1:nsym),(/3*3*nsym/) )
!&  reshape(dtsets(idtset)%symrel(1:3,1:3,1:nsym),(/3*3*nsym/),(/0/) )
  enddo


!xangst
 if(multi_natom==0)then
  dprarr(1:3*natom,0:ndtset_alloc)=&
&   reshape(xangst_(1:3,1:natom,0:ndtset_alloc),(/3*natom,ndtset_alloc+1/) )
!&  
reshape(xangst_(1:3,1:natom,0:ndtset_alloc),(/3*natom,ndtset_alloc+1/),(/0.0d0/)
 )

 
!xcart
 if(multi_natom==0)then
  dprarr(1:3*natom,0:ndtset_alloc)=&
&   reshape(xcart_(1:3,1:natom,0:ndtset_alloc),(/3*natom,ndtset_alloc+1/) )
!&  
reshape(xcart_(1:3,1:natom,0:ndtset_alloc),(/3*natom,ndtset_alloc+1/),(/0.0d0/)
 )
  
---------------------------------------------------------------------------

PS:
BTW, the info on "dtsets" contains a typo,
            ... 
!! INPUTS
!!  choice= 1 if echo of preprocessed variables, 2 if echo after call driver
!!  dtsets(0:ndtset_alloc)=<type datafiles_type>contains all input variables
                     ****  <type datasets_type>  ****


|----------------------------------------------------------------------|
|   Roberto C. Pasianot                 Phone: 54 11 6772 7244         |
|   Dpto. Materiales, CAC-CNEA          FAX  : 54 11 6772 7303         |
|   Avda. Gral. Paz 1499                Email: pasianot@cnea.gov.ar    |
|   1650 San Martin, Buenos Aires                                      |
|   ARGENTINA                                                          |
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