[Octopus-devel] cvs commit: marques/octopus/src eigen.F90

[cvsusers at tddft.org]

appel       2006/03/16 08:57:36 WET

  Modified files:
    octopus/src          eigen.F90 
  Log:
  This was faster than I expected initially: it is now possible to compile
  octopus with gfortran (v4.1 + advance patch from Tuesday).
  
  The declaration of the function argument mv was missing. I added it
  as private.
  
  This is the first time where we are able to compile the code with the GNU
  compiler collection only (i.e. without using a commercial Fortran compiler).
  This will make packaging of the code a lot easier and also people who don't
  have licenses of commercial Fortran compilers can now compile and run the
  code. Another step in increasing the accessibility of octopus!
  
  About 60% of the testsuite is running properly with the gfortran executables.
  In the other cases the code crashes at deallocates. Here an example:
  
  ...
  
  * O     27.329966    0.000000  141792 | ..|..|..|..|..|..|..|mf_inc.Xmf_dotp
  * I     27.358488   26.290000  146832 | ..|..|..|..|..|..|..|mf_inc.Xmf_dotp
  * O     27.361888    0.000000  146832 | ..|..|..|..|..|..|..|mf_inc.Xmf_dotp
  *** glibc detected *** /root/octopus/octopus-cvs/src/octopus: free(): invalid pointer: 0x00002b27c90c0010 ***
  ======= Backtrace: =========
  /lib64/libc.so.6[0x3ea586d7a3]
  /lib64/libc.so.6(__libc_free+0x84)[0x3ea586d924]
  /usr/lib64/libgfortran.so.1(_gfortran_deallocate+0x26)[0x2b27c17ed926]
  /root/octopus/octopus-cvs/src/octopus[0x4ebf92]
  /root/octopus/octopus-cvs/src/octopus[0x4ef93f]
  /root/octopus/octopus-cvs/src/octopus[0x4f5f86]
  /root/octopus/octopus-cvs/src/octopus[0x4fbab2]
  /root/octopus/octopus-cvs/src/octopus[0x51a274]
  /root/octopus/octopus-cvs/src/octopus[0x55076f]
  /root/octopus/octopus-cvs/src/octopus[0x5510dc]
  /root/octopus/octopus-cvs/src/octopus[0x55bbce]
  /lib64/libc.so.6(__libc_start_main+0xf4)[0x3ea581d084]
  /root/octopus/octopus-cvs/src/octopus(gsl_complex_arccos+0x359)[0x405829]
  ======= Memory map: ========
  00400000-00588000 r-xp 00000000 fd:00 3279177                            /root/octopus/octopus-cvs/src/octopus
  00688000-0068b000 rw-p 00188000 fd:00 3279177                            /root/octopus/octopus-cvs/src/octopus
  0068b000-006f1000 rw-p 0068b000 00:00 0                                  [heap]
  3ea5600000-3ea5619000 r-xp 00000000 fd:00 12386312                       /lib64/ld-2.4.so
  3ea5719000-3ea571a000 r--p 00019000 fd:00 12386312                       /lib64/ld-2.4.so
  
  ...
  
  Note the nice backtrace that gfortran produces. :)
  
  I'm currently checking if this is a problem of our code, since this did
  not show up with any of the commercial compilers (but the missing declaration
  from above did not disturb them either).
  
  Revision  Changes    Path
  1.76      +4 -1      marques/octopus/src/eigen.F90