The ABINIT Users Mailing List ( CLOSED )

[Natalie Holzwarth <natalie@wfu.edu>]

Dear Petr,
     I think that you have found a small error in the code due to the fact
that the parameter "small" is used on line 290 of the aeatom.f90
subroutine before it is defined.   If you add the line

small=-1.d0 just before line 290 which reads:
IF (small.LT.0.d0.OR.small.GT.1.d0) small=small0

the compiler might be happier.  (If you don't use the run time checking
parameter in the compilation you will not see this bug which explains why
we didn't notice it before.)   Please let me know if this works and then I
will fix the code on the web.

                  Thanks, kindly,
                        Natalie Holzwarth

On Thu, 3 Dec 2009, Petr Sestak wrote:

>
> Dear Abinit users,
>
> I am trying to compile and use the AtomPAW code.
> I have compiled the AtomPAW code (atompaw_2.2.patched.tgz) with this
> make file:
> -----------------------------------------------------------------------
> LIBS = /opt/intel/mkl/8.0/lib/32/libmkl_lapack95.a \
>        /opt/intel/mkl/8.0/lib/32/libmkl_blas95.a \
>        /opt/intel/mkl/8.0/lib/32/libmkl_lapack.a \
>        /opt/intel/mkl/8.0/lib/32/libmkl_ia32.a \
>        /opt/intel/mkl/8.0/lib/32/libguide.a \
>        /usr/lib/libpthread.so
>
> F90 = ifort
> F90FLAGS = -O0 -g -xW -mp -C    #I tried default ifort optimization -O2
> => no effect.
> LDFLAGS = $(F90FLAGS)
> #ifort => Version 10.1
> ----------------------------------------------------------------------
> or LIBS = -L/opt/intel/mkl/8.0/lib/32 -lmkl_lapack95 -lmkl_blas95
> -lmkl_lapack. -lmkl_ia32 -lguide -lpthread
> ----------------------------------------------------------------------
>
> With this makefile, the code was compiled without error. However, when I
> tried use this binary file (atompaw < O_GGA_input) along with some input
> from
> http://www.wfu.edu/~natalie/papers/pwpaw/periodictable/atoms/NO/O_GGA_input
> to check if everything is alright I got this error:
> ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
> ./atompaw < O_GGA_input
>  enter atomic symbol and atomic number
>  exchange-correlation type -- LDA-PW(default) or GGA-PBE
>  further optionally (space) "nonrelativistic/scalarrelativistic" keyword
>  further optionally (space) "point-nucleus/finite-nucleus" keyword
>  optionally (space) "loggrid/lineargrid" keyword if appropriate
>      further optionally n (number of grid points)
>                         r_max (max. grid radius)
>                         r_match (exact value of r(n))
>  Calculation for atomic number =            8
>  enter maximum principal quantum numbers for s,p,d,f,g
>    2   2   0   0   0
>            3  orbitals will be calculated
>   Below are listed the default occupations
>  n  l     occupancy
>  1  0      2.0000000E+00
>  2  0      2.0000000E+00
>  2  1      6.0000000E+00
>   enter np l occ for all occupations for all revisions
>    enter 0 0 0. to end
>   Corrected occupations are:
>  n  l     occupancy
>  1  0      2.0000000E+00
>  2  0      2.0000000E+00
>  2  1      4.0000000E+00
>
>  nuclear charge    =            8
>  electronic charge =    8.00000000000000
>  net charge        =   0.000000000000000E+000
>  InitGrid: -- linear         20001  2.500000000000000E-003
>    50.0000000000000
>            1           1           0   2.00000000000000
>   -49.0000000000000
>            2           2           0   2.00000000000000
>   -6.25000000000000
>            3           2           1   4.00000000000000
>   -1.00000000000000
>  qcal electrons =    8.00000005162370        8.00000000000000
>  Perdew - Burke - Ernzerhof GGA
> forrtl: severe (193): Run-Time Check Failure. The variable
> 'aeatom_mp_scfloop_$SMALL' is being used without being defined
> Image              PC        Routine            Line
> Source
> atompaw            083BB3E7  Unknown               Unknown  Unknown
> atompaw            083BAA07  Unknown               Unknown  Unknown
> atompaw            08381F9A  Unknown               Unknown  Unknown
> atompaw            0835AFEA  Unknown               Unknown  Unknown
> atompaw            0835BF9C  Unknown               Unknown  Unknown
> atompaw            08056D1C  Unknown               Unknown  Unknown
> atompaw            08056BCB  Unknown               Unknown  Unknown
> atompaw            08082642  Unknown               Unknown  Unknown
> atompaw            0804C641  Unknown               Unknown  Unknown
> libc.so.6          B7DBB390  Unknown               Unknown  Unknown
> atompaw            0804C5A1  Unknown               Unknown  Unknown
> -----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
>
> Does anybody know where I did a mistake? I tried to compile the older
> version of AtomPAW (atompaw_2.1.tar.gz) but I have got the same error. I
> tried make a compilation with dynamic linking and still no change. I
> also don't know if  an error is in the compilation or in the input file.
>
> Best regards
>
> Petr Sestak
>
> ----------------------
> Dr. Petr Sestak
> Institute of Engineering Physics
> Faculty of Mechanical Engineering
> Brno University of Technology
> Technicka 2896/2, Brno 616 69, Czech Republic
>
> Tel.:          +420 541142812
> Mail:          sestak@fme.vutbr.cz
>
>

N. A. W. Holzwarth                      email: natalie@wfu.edu
Department of Physics                   www: http://www.wfu.edu/~natalie
Wake Forest University                  voice: 336-758-5510
Winston-Salem, NC 27109-7507            fax: 336-758-6142
U. S. A.