The ABINIT Users Mailing List ( CLOSED )

["Nuno A. G. Bandeira" <nuno.bandeira@ist.utl.pt>]

Hello Dr. Stewart. Thanks for your help first of all.

>   It sounds like there is a memory allocation issue somewhere.  I 
> compiled abinit 4.4.4 using g95 and I didn't run into any problems with 
> the 5 standard tests.  Does your g95 version pass the standard tests?  

Test_in and Test_v1 passed ok because they don't require too much 
memory. I didn't perform all the other tests.
I'm sending my large memory file in attachment.

I
> have included the makefile_macros that I use to compile abinit with g95 
> below on a Red Hat Linux Enterprise 3U4 Xeon node.  However, if you are 
> having problems using PGI as well, it could be an issue with your input 
> file.  Please post this and I can try running it to see if I get the 
> same problem.  Also please provide the operating system, processor, and 
> any other relevant information for your workstation.

I'm using Windows XP SP1 with a pentium 4/2.8 GHz/2Gb RAM hyperthreaded.
PGI 5.0 and 5.2 compilates work fine they only present the limitation of 
not being able to produce scratch files larger than 2Gb.
With workstation 6.0.2 it's a whole different story because both abinit 
4.5.2 and 4.4.4 produce memory allocation error messages.

> Another issue could be the experimental nature of g95.  The version 
> available changes rapidly and some bug fixes could lead to new ones.  
> The version I am using is a little old but fairly stable
> G95 (GCC 4.0.0 20050129 (experimental) (g95!) Feb 23 2005).
> The makefile macro entries as listed below for the serial version, abinis.

I've sent an email to the caretaker of the g95 project. Hopefully I'll 
get a reply soon.
The g95 website does report a memory allocation problem under windows 
dated May 2nd, may be this is it.

regards,
--
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
--

#Definition of the unit cell
acell 3.03245 15 15 angstrom

#Definition of the atom types
ntypat 5          # There is only one type of atom
znucl 76 7 6 1 8  # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Hydrogen.

#Definition of the atoms
natom 25          # There are 25 atoms
typat 1 4 3 3 3 3 3 2 4 4 4 4 3 3 3 3 4 4 3 5 3 5 2 4 3 
xangst
  -1.52160726   -0.09820373   -0.00071619   
  -1.51786459   -5.14807604   -1.10522733   
  -1.51878122   -4.16037511   -1.57451508   
  -1.52079597   -1.62690197   -2.70121452   
  -1.52003617   -3.00189278   -0.75679973   
  -1.51867758   -4.04367626   -2.96965812   
  -1.51982822   -2.74171507   -3.53899981   
  -1.52083627   -1.72228387   -1.32459849   
  -1.51769496   -4.93451929   -3.60503239   
  -1.51984827   -2.59446010   -4.62255982   
  -1.52146051   -0.61426122   -3.10763532   
  -1.51973839   -5.17003249    0.99928608   
  -1.52034048   -4.19215972    1.48876628   
  -1.52061646   -3.01702725    0.69505141   
  -1.52091128   -4.10431417    2.88603843   
  -1.52183731   -2.81436707    3.48202872   
  -1.52069859   -5.00805854    3.50291833   
  -1.52232851   -2.68938658    4.56839684   
  -1.52247046    1.18584838    1.35782210   
  -1.52312139    1.97250915    2.27657030   
  -1.52179770    1.21576968   -1.33040309   
  -1.52206121    2.02352304   -2.23062699   
  -1.52158969   -1.74948511    1.28903170   
  -1.52302170   -0.67873261    3.09510410   
  -1.52219392   -1.68257654    2.66738886   

#Definition of the planewave basis set
ecut 60           # Maximal plane-wave kinetic energy cut-off, in Hartree
ixc 11            # RPBE
chkprim 0
mkmem 0
mffmem 0
enunit 1

#Definition of the k-point grid
#kptopt 1
#ngkpt 6 1 1
nkpt 32
kpt
  0.00000000  0.00000000  0.00000000
  0.00833333  0.00000000  0.00000000  
  0.02500000  0.00000000  0.00000000  
  0.04166667  0.00000000  0.00000000  
  0.05833333  0.00000000  0.00000000  
  0.07500000  0.00000000  0.00000000  
  0.09166667  0.00000000  0.00000000  
  0.10833333  0.00000000  0.00000000  
  0.12500000  0.00000000  0.00000000  
  0.14166667  0.00000000  0.00000000  
  0.15833333  0.00000000  0.00000000  
  0.17500000  0.00000000  0.00000000  
  0.19166667  0.00000000  0.00000000  
  0.20833333  0.00000000  0.00000000  
  0.22500000  0.00000000  0.00000000  
  0.24166667  0.00000000  0.00000000  
  0.25833333  0.00000000  0.00000000  
  0.27500000  0.00000000  0.00000000  
  0.29166667  0.00000000  0.00000000  
  0.30833333  0.00000000  0.00000000  
  0.32500000  0.00000000  0.00000000  
  0.34166667  0.00000000  0.00000000  
  0.35833333  0.00000000  0.00000000  
  0.37500000  0.00000000  0.00000000  
  0.39166667  0.00000000  0.00000000  
  0.40833333  0.00000000  0.00000000  
  0.42500000  0.00000000  0.00000000  
  0.44166667  0.00000000  0.00000000  
  0.45833333  0.00000000  0.00000000  
  0.47500000  0.00000000  0.00000000  
  0.49166667  0.00000000  0.00000000  
  0.50000000  0.00000000  0.00000000
wtk  
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
 1 
#ngfft 60 150 150
prtden 1
getwfk 1
prtdos 2
prteig 1
prtwf 1
prtgeo 1

#Definition of the SCF procedure
nstep 200         # Maximal number of SCF cycles
toldfe 1.0d-5