[Pw_forum] error when run example02 in 3.2.package

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Mon Mar 24 13:14:35 CET 2008

On Mon, 24 Mar 2008, xu yuehua wrote:

XY> in  fact ,a few days ago ,i submit the problem in the pwscf forum,
XY> you can seach it .
XY> "Presently, configure looks first for a fortran compiler,
XY> then for a mpif90 script. Configure assumes that the latter
XY> uses the former. If not, the fortran flags chosen for the mpif90
XY> scripts will not be the correct ones. In your case you have
XY> ifort as (serial) compiler but your mpif90 script uses pgi"
XY> i am now puzzled that my mpi is complied with pgi, so  ,i choose f90=pgi
XY> how to deal with problem.anyone could help me

you have a problem/bug in either your compiler (PGI compilers are
not exactly known to be bug free) or your MPI implementation.

the bug can be a simple one (some programmers used to prefer
calling free(3) on pointers redundantly to avoid memory leaks)
or a complicated one (your compiler has miscompiled either 
MPI or QE). it is hard to tell which has happened.

for the first kind , there is a workaround by setting the environment
variable MALLOC_CHECK_ to 1, but the ultimate solution is to
replace compiler and MPI library with a combination that works
correctly on your machine. please contact your system administrator
and demonstrate the failure.


Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

More information about the users mailing list