The ABINIT Users Mailing List ( CLOSED )

[Matthieu Verstraete <mjv500@york.ac.uk>]

Hello all,

with the latest 5.1.3 abinip version on our cluster of mac G5 machines 
running mac OSX, I get an error during the first cycle. I suspect it's 
when the mother node passes the wavefunctions to the others. The error can 
show up as

1) an error message claiming the code wasn't able to allocate (roughly) 
600 Mb (it should be able to)

2) an MPI error claiming it tried to pass a 600 Mb message, larger than 
the maximum mpi message size.

3) an MPI p4 error:
p1_21744:  p4_error: net_recv read:  probable EOF on socket: 1

I think the crash is in vtorho, and that is also where the calls to 
mpi_recv are for the wfk etc...

With version 4.5.2, no error occurs. Someone has been playing around with 
the mpi calls! Naughty. And can anyone fix them?

My input is concatenated below (for Masayoshi :) but it's a huge job.
You need the GGA TM pseudopotentials for Ag and Pd.

Has anyone else had this? It could be platform specific, or a memory/size 
thing.

Matthieu

PS: thanks to the Paris guys who coded iscf 7. It's a revolution (we need 
a few more revolutions like that).

--
================================================================
Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
Dept. of Physics, University of York,     tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14



STARTINPUT  STARTINPUT  STARTINPUT  STARTINPUT  STARTINPUT  STARTINPUT

ndtset 2

mkmem 0

 getwfk2 1
 prtstm2 1
stmbias2 -0.5  eV # Might have been given in Ha, but the eV units are more 
common
  nstep2 1
 tolwfr2 1.0d-6
 occopt2 7
 tsmear2  0.01


#Definition of the unit cell 1 couche = 4.32 bohr

     acell    21.528500 5.382125  51.84
     xcart
              2.6910637E+00  1.5536857E+00  -4.3467002820    # Ag
              0.0000000000   0.0000000000   1.2709597486E-01    # Pd
              0.0000000000   3.1073715E+00  4.5392706055E+00    # Pd
              2.6910637E+00  1.5536857E+00  8.9514452361E+00    # Pd
              0.0000000000   0.0000000000   1.3425241493E+01    # Ag

              8.0731887      1.5536857E+00  -4.3467002820    # Ag
              5.3821250000   0.0000000000   1.2709597486E-01    # Pd
              5.3821250000   3.1073715E+00  4.5392706055E+00    # Pd
              8.0731887      1.5536857E+00  8.9514452361E+00    # Pd
              5.3821250000   0.0000000000   1.3425241493E+01    # Ag

             13.4553137      1.5536857E+00  -4.3467002820    # Pd
             10.7642500000   0.0000000000   1.2709597486E-01    # Pd
             10.7642500000   3.1073715E+00  4.5392706055E+00    # Pd
             13.4553137      1.5536857E+00  8.9514452361E+00    # Pd
             10.7642500000   0.0000000000   1.3425241493E+01    # Pd

             18.8374387      1.5536857E+00  -4.3467002820    # Pd
             16.1463750000   0.0000000000   1.2709597486E-01    # Pd
             16.1463750000   3.1073715E+00  4.5392706055E+00    # Pd
             18.8374387      1.5536857E+00  8.9514452361E+00    # Pd
             16.1463750000   0.0000000000   1.3425241493E+01    # Pd

#Optimization of the lattice parameters
#Definition of the planewave basis set
ecut  50.0
kptopt 1

nband 180

nshiftk 1
shiftk 0.0 0.0 0.5
kptrlatt 4 0 0   0 8 0   0 0 1

#Definition of the SCF procedure
nstep 200         # Maximal number of SCF cycles
iscf 7
iprcel 45

cpuh 90

tolvrs 1.0d-5

#Definition of occupation numbers
occopt 4
tsmear  0.03

ixc 11

angdeg 90 90 120

diemix 0.3

#Definition of the atom types
ntypat 2
znucl 46 47


#Definition of the atoms
natom 20
typat
     2 1 1 1 2
     2 1 1 1 2
     1 1 1 1 1
     1 1 1 1 1