The ABINIT Users Mailing List ( CLOSED )

[deyulu@yahoo.com]

Dear Abinit users:
     This is partially mentioned in my previous post, but I feel that it is 
better to put the discussion under a proper subject. I was testing the 
band/fft parallelisation in version 5.4.3 on a powerpc-ibm-aix5.2.0.0 machine 
(the hostname.ac and input file are listed below). I was able to run the test 
case 
t_bandfft.in and also cases within SCF mode. Then the job crashed when I 
tried to run non-self-consistent calculations with iscf=-2. In the log files, 
I found that the convergence was reached/nearly reached, and then the job 
crashed. Depending on the input, I got two types of error messages. 

1. npband 4 npfft 1:  Segmentation fault
2. npband m npfft n(n>1) : 
-P-0000  prep_fourwf: BUG -
-P-0000   ndatarecv******** /= dimtabs ********
-P-0000
-P-0000  leave_new : decision taken to exit ...

     Does someone know how to fix it?
     Thanks
     Deyu Lu

***************************************************************************
Deyu Lu (Ph.D)

190 Chemistry Building
University of California, Davis
One Shields Avenue
Davis, CA 95616
Office phone: (530) 754-9663
Group Webpage: http://angstrom.ucdavis.edu/

***************************************************************************

----------------------------host.ac----------------------------------------
CC=/usr/bin/cc
FC=mpxlf90_r
with_mpi_fc=mpxlf90_r
TRUE_CPPFLAGS=" "
enable_64bit_flags="yes"
with_mpi_fcflags="-O2 -qarch=pwr4 -qtune=pwr4 -qcache=auto -qstrict
-qsuppress=1520-022:1520-031"
with_fc_optflags="-O2 -qarch=pwr4 -qtune=pwr4 -qcache=auto -qstrict
-qsuppress=1520-022:1520-031"
with_mpi_cppflags="-DSCALAPACK -DMPI_FFT"
enable_fc_wrapper="yes"
enable_mpi="yes"
with_mpi_prefix=/usr/lpp/ppe.poe
with_mpi_run=/usr/lpp/ppe.poe/bin/mpiexec
enable_linalg="yes"
with_linalg_ldflags="-L../../linalg -lblas -L/usr/local/apps/scalapack
-lscalapack -L/usr/local/apps/LAPACK -llapack -lessl"
--------------------------tgw_1.in------------------------------------------
ndtset      1
jdtset      2
istwfk      1

npband 4 npfft 1
timopt -1
fftalg 401 wfoptalg 4 fft_opt_lob 2
iprcch 0 intxc 0


# Definition of parameters for the calculation of the KSS file
toldfe1  1.0d-6    # Will stop when this tolerance is achieved on total energy
nband1      40         # Number of (occ and empty) bands to be computed
prtden1     1

# non-self consistent calculation of bands
iscf2    -2             # Non self-consistent calculation
getden2  -1             # Read previous density file
tolwfr2  1.0d-12        # Still get it converged
nband2   200

# Data common to the three different datasets
enunit      1
prteig      1

# Definition of the unit cell: fcc
acell  3*10.217        # This is equivalent to   10.217 10.217 10.217
rprim  0.0  0.5  0.5   # FCC primitive vectors (to be scaled by acell)
       0.5  0.0  0.5
       0.5  0.5  0.0

# Definition of the atom types
ntypat  1         # There is only one type of atom
znucl 14          # The keyword "znucl" refers to the atomic number of the
                  # possible type(s) of atom. The pseudopotential(s)
                  # mentioned in the "files" file must correspond
                  # to the type(s) of atom. Here, the only type is Silicon.

# Definition of the atoms
natom 2           # There are two atoms
typat  1 1        # They both are of type 1, that is, Silicon.
xred              # Reduced coordinate of atoms
      0.0  0.0  0.0
      0.25 0.25 0.25


# Definition of the k-point grid
nkpt    1

# Use only symmorphic operations
symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 8.0          # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure
nstep   50        # Maximal number of SCF cycles
diemac  12.0      # Although this is not mandatory, it is worth to