[Pw_forum] Compiling espresso-3.1.1 on AMD Athlon 4200/Linux-64

[gryko at jsu.edu]

  Hello:

  Thank you very much for your answers.

  Here what I did:

  1. I've got the CVS version.  The CVS version does not compile -it misses
     a number of LAPACK subroutines for some reason
  2. I deleted iotk directory form the tar version of espresso-3.1.1
     and substituted iotk directory from the CVS version
  3. running configure and then make all produces executables.
     There were a lot of errors due to incompatible types, like Real*8 and
     complex*8, but no fatal errors
  4. When trying to run examples, the execution stops at the second
     iteration:

  iteration #  1     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  7.75E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      0.80 secs

     total energy              =   -15.84097415 ryd
     estimated scf accuracy    <     0.06141563 ryd

     iteration #  2     ecut=    18.00 ryd     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-04,  avg # of iterations =  1.0

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from create_directory : error #4294967295
     unable to create directory /home/gryko/tmp/silicon.save


  But directory /home/gryko/tmp/silicon.save  is actually made in the first
  iteration!  It looks that program attempts to make directory that
  already exists.

  Any suggestions?  By the way, everything works on 32 bit version, Intel PC.

Quoting Andrea Ferretti <ferretti.andrea at unimore.it>:

>
> this is a kind inconsistency in call to intrinsic functions;
>
> such problems have been fixed in the cvs version of espresso
> substituting lines like
>
> control = modulo(header,iotk_ncontrol+1)
>
> with
>
> control = modulo(header,int(iotk_ncontrol+1,kind=kind(header)))
>
>
> you can try to repeat the trick for all the lines where the compiler
> complains, otherwise try to you replace the espresso-3.1.1/iotk/ with
> espresso_CVS/iotk, it may probably work without any further problem..
>
> andrea
>