The ABINIT Users Mailing List ( CLOSED )

[stewart@cnf.cornell.edu]

Hi Nuno, 

  I ran into a similar problem while I was trying to compile abinit 4.3.4 
with g95.  Try running g95 with the check bounds flag.  In Abinit version 
4.3.4, I found an array allocation problem in the Src_4wfs/wfconv.f file.  
It turns out that the integers (icg1) and (icg2) for the shift in arrays cg1 
(input wavefunction) and cg2 (output wavefunction) are not defined.  This 
error is due to the fact that these integers are never set in the calling 
file Src_8seqpar/newkpt.f.  To remedy this problem I uncommented line 190 of 
newkpt.f which defines icg=0.  After that the g95 version of abinis was able 
to pass the five standard tests. 

 I don't know what version of abinit you are using, but something similar 
could be causing your problem. 

                                                          Best regards, 

                                                          Derek 

#####################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
http://www.nnin.org/nnin_compsim.html 

Nuno A. G. Bandeira writes: 

> Has anyone had problems running the program from a g95 build ? 
>
> It seems some of the tests fail because abinit cannot allocate available 
> memory. 
>
> I tried increasing the stack size limit but it's no good and I constantly 
> keep getting memory leaks. 
>
> cheers,
> --
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Theoretical and Inorganic Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --