forum@abinit.org

Subject: The ABINIT Users Mailing List ( CLOSED )

List archive

More help required re: Address error generated in 'aim' program

From: Samantha Jenkins <Samantha.Jenkins@htu.se>
To: forum@abinit.org
Subject: More help required re: Address error generated in 'aim' program
Date: Tue, 11 Feb 2003 11:43:45 +0100

Hello again,

I received this helpful message to my previous query.

In my case, I have met the error massage when the memory of my machine is less than the memory reqired to run a program.
Why don't you check it?

Best wishes,

Kwan-Woo

I have tried running the aim program with the input files specified on three different systems, with 256, 384 and 1024 Mb RAM respectively, with correspondingly large swap files. All runs failed with the same error message.

Perhaps this isn't simply a matter of running out of memory. The density file I am trying to analyse is only 293 Kb. I am not asking for any time/memory consuming basin integrations, just a few critical points.

To the developers - how can I persuade the 'aim' program to be a little more specific about what is going wrong ? How much memory it actually wants, for example.

Many thanks,
Samantha Jenkins

Hello Abiniters,

I am running version 3.4.3 on an i686 linux machine, using the precompiled (Intel compiler) binaries, and I'm having a problem with the aim program.

Here's my abinis input file. The calculation describes a system containing only carbon atoms, modelled using the PBE GGA pseudopotential found in the file 06c.pbe_hgh

====== input file begins ======
# test of nanotube calculation
acell 14.336000 14.336000 2.437535
ntype 1
natom 24
type 24*1
xred
0.3997833234E+01 0.7044926451E+00 0.3656302157E+01
0.2610321348E+01 0.3111302319E+01 0.3656302157E+01
0.1389562174E+01 0.3815332281E+01 0.3656302157E+01
-0.1389562174E+01 0.3815332281E+01 -0.1218767386E+01
-0.2610321348E+01 0.3111302319E+01 -0.1218767386E+01
-0.3997833234E+01 0.7044926451E+00 -0.1218767386E+01
-0.3997833234E+01 -0.7044926451E+00 0.3656302157E+01
-0.2610321348E+01 -0.3111302319E+01 0.3656302157E+01
-0.1389562174E+01 -0.3815332281E+01 0.3656302157E+01
0.1389562174E+01 -0.3815332281E+01 -0.1218767386E+01
0.2610321348E+01 -0.3111302319E+01 -0.1218767386E+01
0.3997833234E+01 -0.7044926451E+00 -0.1218767386E+01
0.3815332281E+01 0.1389562174E+01 -0.2437534772E+01
0.3111302319E+01 0.2610321348E+01 -0.2437534772E+01
0.7044926451E+00 0.3997833234E+01 -0.2437534772E+01
-0.7044926451E+00 0.3997833234E+01 0.2437534772E+01
-0.3111302319E+01 0.2610321348E+01 0.2437534772E+01
-0.3815332281E+01 0.1389562174E+01 0.2437534772E+01
-0.3815332281E+01 -0.1389562174E+01 -0.2437534772E+01
-0.3111302319E+01 -0.2610321348E+01 -0.2437534772E+01
-0.7044926451E+00 -0.3997833234E+01 -0.2437534772E+01
0.7044926451E+00 -0.3997833234E+01 0.2437534772E+01
0.3111302319E+01 -0.2610321348E+01 0.2437534772E+01
0.3815332281E+01 -0.1389562174E+01 0.2437534772E+01
ecut 500 eV
ixc 11
znucl 6
toldfe 1.0E-2 eV
nkpt 10
kpt
0.2500000000 0.2500000000 0.4750000000
0.2500000000 0.2500000000 0.4250000000
0.2500000000 0.2500000000 0.3750000000
0.2500000000 0.2500000000 0.3250000000
0.2500000000 0.2500000000 0.2750000000
0.2500000000 0.2500000000 0.2250000000
0.2500000000 0.2500000000 0.1750000000
0.2500000000 0.2500000000 0.1250000000
0.2500000000 0.2500000000 0.0750000000
0.2500000000 0.2500000000 0.0250000000
wkpt 10*0.1D0
nstep 30
prtden 1

====== end of abinis input file ======

This calculation runs OK, converges in 12 SCF cycles and gives a nice electron density file. I've examined a 2D slice through this density file using cut3d, and the results look plausible.

Unfortunately, if I then run the aim program on this density information, using an empty aim.in file (or just containing the line 'crit 2') and the core charge file for carbon downloaded from the website, the aim program seems to read the header info on the density file. It gets as far as showing me a list of the atomic positions preceded by the header line:

ATOMS (index,at.number,position(xcart.))
========================================

and then I get the message '** Address Error **' and 'End of

diagnostics'.

Can anyone duplicate this, and if possible suggest a fix ?

Many thanks in advance,
Samantha Jenkins

--- Begin Message ---

From: "Kwan-Woo Lee" <kwlee@ucdavis.edu>

To: Samantha Jenkins <Samantha.Jenkins@htu.se>

Subject: RE: [abinit-forum] Address error generated in 'aim' program

Date: Sun, 9 Feb 2003 14:31:46 -0800 (PST)

Hello,

In my case, I have met the error massage when the memory of my machine is
less than the memory reqired to run a program.
Why don't you check it?

Best wishes,

Kwan-Woo

> Hello Abiniters,
>
> I am running version 3.4.3 on an i686 linux machine, using the
> precompiled (Intel compiler) binaries, and I'm having a problem with the
> aim program.
>
> Here's my abinis input file. The calculation describes a system
> containing only carbon atoms, modelled using the PBE GGA pseudopotential
> found in the file 06c.pbe_hgh
>
> ====== input file begins ======
> # test of nanotube calculation
> acell 14.336000 14.336000 2.437535
> ntype 1
> natom 24
> type 24*1
> xred
> 0.3997833234E+01 0.7044926451E+00 0.3656302157E+01
> 0.2610321348E+01 0.3111302319E+01 0.3656302157E+01
> 0.1389562174E+01 0.3815332281E+01 0.3656302157E+01
> -0.1389562174E+01 0.3815332281E+01 -0.1218767386E+01
> -0.2610321348E+01 0.3111302319E+01 -0.1218767386E+01
> -0.3997833234E+01 0.7044926451E+00 -0.1218767386E+01
> -0.3997833234E+01 -0.7044926451E+00 0.3656302157E+01
> -0.2610321348E+01 -0.3111302319E+01 0.3656302157E+01
> -0.1389562174E+01 -0.3815332281E+01 0.3656302157E+01
> 0.1389562174E+01 -0.3815332281E+01 -0.1218767386E+01
> 0.2610321348E+01 -0.3111302319E+01 -0.1218767386E+01
> 0.3997833234E+01 -0.7044926451E+00 -0.1218767386E+01
> 0.3815332281E+01 0.1389562174E+01 -0.2437534772E+01
> 0.3111302319E+01 0.2610321348E+01 -0.2437534772E+01
> 0.7044926451E+00 0.3997833234E+01 -0.2437534772E+01
> -0.7044926451E+00 0.3997833234E+01 0.2437534772E+01
> -0.3111302319E+01 0.2610321348E+01 0.2437534772E+01
> -0.3815332281E+01 0.1389562174E+01 0.2437534772E+01
> -0.3815332281E+01 -0.1389562174E+01 -0.2437534772E+01
> -0.3111302319E+01 -0.2610321348E+01 -0.2437534772E+01
> -0.7044926451E+00 -0.3997833234E+01 -0.2437534772E+01
> 0.7044926451E+00 -0.3997833234E+01 0.2437534772E+01
> 0.3111302319E+01 -0.2610321348E+01 0.2437534772E+01
> 0.3815332281E+01 -0.1389562174E+01 0.2437534772E+01
> ecut 500 eV
> ixc 11
> znucl 6
> toldfe 1.0E-2 eV
> nkpt 10
> kpt
> 0.2500000000 0.2500000000 0.4750000000
> 0.2500000000 0.2500000000 0.4250000000
> 0.2500000000 0.2500000000 0.3750000000
> 0.2500000000 0.2500000000 0.3250000000
> 0.2500000000 0.2500000000 0.2750000000
> 0.2500000000 0.2500000000 0.2250000000
> 0.2500000000 0.2500000000 0.1750000000
> 0.2500000000 0.2500000000 0.1250000000
> 0.2500000000 0.2500000000 0.0750000000
> 0.2500000000 0.2500000000 0.0250000000
> wkpt 10*0.1D0
> nstep 30
> prtden 1
>
> ====== end of abinis input file ======
>
> This calculation runs OK, converges in 12 SCF cycles and gives a nice
> electron density file. I've examined a 2D slice through this density
> file using cut3d, and the results look plausible.
>
> Unfortunately, if I then run the aim program on this density
> information, using an empty aim.in file (or just containing the line
> 'crit 2') and the core charge file for carbon downloaded from the
> website, the aim program seems to read the header info on the density
> file. It gets as far as showing me a list of the atomic positions
> preceded by the header line:
>
> ATOMS (index,at.number,position(xcart.))
> ========================================
>
> and then I get the message '** Address Error **' and 'End of
diagnostics'.
>
> Can anyone duplicate this, and if possible suggest a fix ?
>
> Many thanks in advance,
> Samantha Jenkins
>
>

--- End Message ---

More help required re: Address error generated in 'aim' program, Samantha Jenkins, 02/11/2003