The ABINIT Users Mailing List ( CLOSED )

[Petr Sestak <sestak@kn.vutbr.cz>]

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