The ABINIT Users Mailing List ( CLOSED )

["Aldo Humberto Romero" <aromero@qro.cinvestav.mx>]

As far I know Intel is not more strict on definitions... looking at your
output, you get

'aeatom_mp_scfloop_$SMALL' is being used without being defined

check for this variable within the code, define it and recompile it.
Probably other compilers
such as gfortran would not complain

regards

-aldo.


-> 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
->


-- 

Prof. Aldo Humberto Romero
CINVESTAV-Unidad Queretaro
Libramiento Norponiente 2000
CP 76230, Queretaro, QRO, Mexico
tel: 442 211 9909
fax: 442 211 9938

email: aromero@qro.cinvestav.mx
        aldorome@gmail.com
www: qro.cinvestav.mx/~aromero