The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Dear Mac G5 users,

 

I have successfully compiled abinit on the Mac G5 using the NAG f95 compiler (with a bit of effort).  However, when I run it on the test case ./Test_in/test1.files I get the following error message complaining about the array pawrad:

 

================================================================================

== DATASET  1 ==================================================================

 

 

 getdim_nloc : COMMENT -

  Despite there is only a local part to pseudopotential(s),

  lmnmax and lnmax are set to 1.

 

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,

                lmnmaxso=   1, lnmaxso=   1.

ALLOCATABLE array PAWRAD is not currently allocated

Program terminated by fatal error

Abort trap

 

 

 

Anyone have an idea as to what is going wrong?

 

I've attached the script file to this e-mail.

 

Sincerely,

Jim Raynolds

Script started on Fri Aug  6 16:55:29 2004
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ ../abinis < 
test1. files 
  ABINIT 
  
  Give name for formatted input file: 
test1.in
  Give name for formatted output file:
test1.out
  Give root name for generic input files:
test1i
  Give root name for generic output files:
test1o
  Give root name for generic temporary files:
test1

 isfile : WARNING -
  Finds that output file test1.out
 already exists.
 new name assigned:test1.outA


 isfile : WARNING -
  Finds that output file test1.outA
 already exists.
 new name assigned:test1.outB


 isfile : WARNING -
  Finds that output file test1.outB
 already exists.
 new name assigned:test1.outC


 Version 4.2.4  of ABINIT 
 (sequential version, prepared for a ?~mP`@
.(
.( computer) 

 Copyright (C) 1998-2003 ABINIT group . 
 ABINIT comes with ABSOLUTELY NO WARRANTY.
 It is free software, and you are welcome to redistribute it
 under certain conditions (GNU General Public License,
 see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt).

 ABINIT is a project of the Universite Catholique de Louvain,
 Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
 Please read ~ABINIT/Infos/acknowledgments.htm for suggested
 acknowledgments of the ABINIT effort.
 For more information, see http://www.abinit.org .

 Starting date : Fri  6 Aug 2004.
  
- input  file    -> test1.in
- output file    -> test1.outC
- root for input  files -> test1i
- root for output files -> test1o

 instrng :    38 lines of input have been read

 iofn2 : Please give name of formatted atomic psp file
 iofn2 : for atom type   1 , psp file is ../Psps_for_tests/01h.pspgth
  read the values zionpsp=  1.0 , pspcod=   2 , lmax=   0

 iofn2 : deduce mpsang  =   1, n1xccc  =   0.

 invars1m : enter jdtset=     0
 ingeo : takes atomic coordinates from input array xangst

 symanal : COMMENT -
  The Bravais lattice determined only from the primitive
  vectors, bravais(1)=  4, is more symmetric
  than the real one, iholohedry=  3, obtained by taking into
  account the atomic positions.
 symspgr : the symmetry operation no.   1 is the identity
 symplanes : the symmetry operation no.   2 is a mirror plane
 symplanes : the symmetry operation no.   3 is a mirror plane
 symaxes : the symmetry operation no.   4 is a 2-axis 
 symplanes : the symmetry operation no.   5 is a mirror plane
 symaxes : the symmetry operation no.   6 is a 2-axis 
 symaxes : the symmetry operation no.   7 is a 2-axis 
 symspgr : the symmetry operation no.   8 is an inversion
 symspgr : spgroup=  47  Pm m m   (=D2h^1)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 invars1: mkmem  undefined in the input file. Use default mkmem  = nkpt
 invars1: With nkpt_me=    1 and mkmem  =     1, ground state wf handled in 
core.
 invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt
 invars1: With nkpt_me=    1 and mkqmem =     1, ground state wf handled in 
core.
 invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt
 invars1: With nkpt_me=    1 and mk1mem =     1, ground state wf handled in 
core.

 Symmetries : space group Pm m m (# 47); Bravais oP (primitive ortho.)
 inkpts: Sum of    1 k point weights is    1.000000

 inkpts : istwfk preprocessed, gives following first values (max. 6): 1
 For input ecut=  4.500000E+00 best grid ngfft=      24      20      20
       max ecut=  4.934802E+00
 getng: value of mgfft=      24 and nfft=        9600
 getng: values of ngfft(4),ngfft(5),ngfft(6)      25      21      20
 getmpw: optimal value of mpw=     544

 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
 memory : analysis of memory needs
================================================================================
 Values of the parameters that define the memory need of the present run
   intxc =         0  ionmov =         2    iscf =         5     ixc =        
 1
  lmnmax =         1   lnmax =         1   mband =         1  mffmem =        
 1
P  mgfft =        24   mkmem =         1 mpssoang=         1     mpw =       
544
  mqgrid =      1201   natom =         2    nfft =      9600    nkpt =        
 1
  nloalg =         4  nspden =         1 nspinor =         1  nsppol =        
 1
    nsym =         8  n1xccc =         0  ntypat =         1  occopt =        
 0
================================================================================
P This job should need less than                       2.395 Mbytes of memory.
  Rough estimation (10% accuracy) of disk space for files :
  WF disk file :      0.010 Mbytes ; DEN or POT disk file :      0.075 Mbytes.
================================================================================

 Biggest array : f_fftgr(disk), with      0.7344 MBytes.
 memana : allocated an array of      0.734 Mbytes, for testing purposes.
 memana : allocated       2.395 Mbytes, for testing purposes.
 The job will continue.
 -outvars: echo values of preprocessed input variables --------
     acell    1.2000000000E+01  1.0000000000E+01  1.0000000000E+01 Bohr
       amu    1.00794000E+00
    diemac    1.00000000E+00
    diemix    5.00000000E-01
      ecut    4.50000000E+00 Hartree
    ionmov         2
    iprcch         1
    istatr        99
       kpt    2.50000000E-01  2.50000000E-01  2.50000000E-01
P    mkmem         1
     natom         2
     nband         1
     ngfft        24      20      20
      nkpt         1
     nline         3
     nstep         7
      nsym         8
     ntime         4
    ntypat         1
       occ    2.000000
    occopt         0
    prtvol        10
   spgroup        47
    symrel    1  0  0   0  1  0   0  0  1      -1  0  0   0  1  0   0  0  1 
              1  0  0   0 -1  0   0  0  1      -1  0  0   0 -1  0   0  0  1 
              1  0  0   0  1  0   0  0 -1      -1  0  0   0  1  0   0  0 -1 
              1  0  0   0 -1  0   0  0 -1      -1  0  0   0 -1  0   0  0 -1 
    toldff    5.00000000E-06
     typat    1  1
    xangst   -3.8500000000E-01  0.0000000000E+00  0.0000000000E+00
              3.8500000000E-01  0.0000000000E+00  0.0000000000E+00
     xcart   -7.2754456156E-01  0.0000000000E+00  0.0000000000E+00
              7.2754456156E-01  0.0000000000E+00  0.0000000000E+00
      xred   -6.0628713463E-02  0.0000000000E+00  0.0000000000E+00
              6.0628713463E-02  0.0000000000E+00  0.0000000000E+00
     znucl      1.00000

================================================================================

 chkinp: machine precision is   2.2204460492503131E-16

 chkinp: Checking input parameters for consistency.

================================================================================
== DATASET  1 
==================================================================


 getdim_nloc : COMMENT -
  Despite there is only a local part to pseudopotential(s),
  lmnmax and lnmax are set to 1.

 iofn2 : deduce lmnmax  =   1, lnmax  =   1,
                lmnmaxso=   1, lnmaxso=   1.
ALLOCATABLE array PAWRAD is not currently allocated
Program terminated by fatal error
Abort trap
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ quit
bash: quit: command not found
James-Raynolds-Computer:~/abinit/version_4.3.3/Test_in jr311$ vi  



exit
exit

Script done on Fri Aug  6 16:55:47 2004