The ABINIT Users Mailing List ( CLOSED )

[Paul Fons <paul-fons@aist.go.jp>]

  I have been attempting to study the use of parallization keywords  
for abinit and have run into a situation where abinip crashes with a  
segmentation fault (brief snip of the log below).  I have also  
included the input file for reference.  I must admit I don't have a  
very good grasp of the parallization options at this point, but  
whatever I choose, I would guess that I should not end up with a  
segmentation fault.  Any suggestions?
The code was compiled with ifort (specific options listed below) on an  
eight core Mac Pro.


        Thanks

                        Paul Fons
############Log File Tail with error ####################

-P-0000  leave_test : synchronization done...
 mkrho: loop on k-points and spins done in parallel
 Total charge density [el/Bohr^3]
,     Maximum=    8.8868E-02  at reduced coord.    0.9083    0.7778     
0.9667
,     Minimum=    1.2180E-03  at reduced coord.    0.5250    0.0000     
0.5250
 Total charge density [el/Bohr^3]
,     Maximum=    8.8868E-02  at reduced coord.    0.9083    0.7778     
0.9667
,     Minimum=    1.2180E-03  at reduced coord.    0.5250    0.0000     
0.5250
-P-0000  leave_test : synchronization done...
  suscep_stat : loop on k-points and spins done in parallel
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
  shape (susmat) =            2        1785           1         
1785           1
--------------------------------------------------------------------------
mpiexec noticed that process rank 5 with PID 68966 on node  
neutrino.a04.aist.go.jp exited on signal 11 (Segmentation fault).

##############Compilation Options ####################

=== Build Information ===
  Version       : 5.8.4
  Build target  : i386_darwin9.8.0_intel11.0
  Build date    : 20090919

 === Compiler Suite ===
  C compiler       : gnu
  CFLAGS           : -O2 -m64
  C++ compiler     : gnu4.0
  CXXFLAGS         : -O2 -m64
  Fortran compiler : intel11.0
  FCFLAGS          : -O3 -g
  FC_LDFLAGS       :

 === Optimizations ===
  Debug level        : symbols
  Optimization level : standard
  Architecture       : _

 === MPI ===
  Parallel build : yes
  Parallel I/O   : yes
  MPI CPPFLAGS   : -DMPI=1 -DMPI2=1      -DMPI_IO=1

 === Linear algebra ===
  Library type  : external
  Use ScaLAPACK : no

 === Plug-ins ===
  BigDFT    : yes
  ETSF I/O  : yes
  LibXC     : yes
  FoX       : no
  NetCDF    : yes
  Wannier90 : yes
  XMLF90    : no

 === Experimental features ===
  Bindings            : no
  Error handlers      : no
  Exports             : no
  GW double-precision : no
  Macroave build      : yes


####################Input File#####################################


The input file is attached below for reference

#    Lattice parameter relaxation (including re-optimization of
#         internal coordinates)

 dilatmx   1.2    # Maximum scaling allowed for lattice parameters
 ionmov   3       # Use BFGS algorithm
 ntime   120      # Maximum number of optimization steps
 optcell   2       # Fully optimize unit cell geometry, keeping  
symmetry
 tolmxf   1.0e-6  # Convergence limit for forces as above
 strfact   100     # Test convergence of stresses (Hartree/bohr^3) by
                    # multiplying by this factor and applying force
                    # convergence test
prtgeo   6
ecutsm 0.5
#=================================================

# parallization variables
 paral_kgb   1
 wfoptalg    14
 nloalg      4
 fftalg      401
 iprcch      4
 intxc       0
 istwfk      1
 fft_opt_lob 2
 npfft       2
 npband      16


#=================================================
# Calculation
ixc 7   #   LDA or LSD, Teter Pade parametrization
ecut 20
#nband 200
occopt 3
tsmear 0.001 Ha
diemix 1
diemac 12
iscf 17
npulayit 20
iprcel 45  #SCF preconditioning, compute the RPA dielectric matrix at  
the first step, and recompute each step
nstep 200
tolvrs 1.0d-15
#=================================================


#=================================================
# KptGrid
kptopt 1
ngkpt 2 2 2
#=================================================



#=================================================
# Structure
  acell   2.3472990156E+01  2.1416202665E+01  2.2829820755E+01
  rprim   9.9999040546E-01 -4.3278800423E-03 -6.7708842004E-04
         -8.4365915123E-03  9.9995267729E-01 -4.8442866378E-03
         -9.2839564304E-04 -8.2630793413E-03  9.9996542920E-01

natom 56
ntypat 3
znucl 32 51 52
typat 8*1 16*2 32*3
xcart
  7.64903050727687E+00  3.70786933047274E+00  2.03854248709848E+01
  1.53777783328731E+01  1.75129722033248E+01  8.91144538019716E+00
  1.61043791880839E+01  8.42811621834851E+00  8.30391356166042E+00
  1.92648347440380E+01  4.48585851017361E+00  1.41075418556874E+01
  7.65528402890655E+00  1.32373536776582E+01  2.13621839955297E+01
  3.53536790751728E+00  1.77037554287189E+01  7.83953650844295E+00
  2.01669253437016E+01  1.43678663967696E+01  1.99921563932553E+01
  3.41610243671658E+00  3.27583538347910E+00  2.18451293492937E+00
  1.77658032309385E+01  1.44381527352672E+01  1.21808728166705E+01
  3.99726773805650E+00  1.55301797871776E+01  1.44367783628060E+00
  3.24381188162565E-02  9.90763595116681E+00  2.31616068517336E+01
  1.15634952674770E+01  1.63469867258440E+01  1.67858050920974E+01
  1.17234135518916E+01  5.15206944025922E+00  5.57997270756973E+00
  3.38545937719249E-01  5.27152903896988E+00  1.64909066477600E+01
 -1.25956396013325E+00  1.51941337814835E+01  5.66856539691514E+00
  1.67427745587491E+01  1.01677363481710E+01  1.70356580625314E+01
  1.74889112537567E+01  2.14415960427150E+01  5.08012987634538E+00
  5.20436950708091E+00  2.04510938227703E+01  1.69328729383300E+01
  5.83248173079816E+00  1.00668269543405E+01  5.82511338366536E+00
  1.69058930916342E+01  5.44158534726656E+00 -2.16875982251231E-01
  1.14478213641201E+01  2.14067680887845E+01 -7.37133630516936E-02
 -4.56781545787971E-03  2.15082711873171E+01  1.11914229522603E+01
  6.89325977321322E+00  5.19085086051822E+00  1.20732280739244E+01
  1.18260878315009E+01  1.10106693193841E+01  1.09554286623317E+01
  5.55293700386207E+00 -9.08379756199719E-01  3.66465273998066E-03
  1.79985411043133E+01  6.24218498329430E-01  1.12402686810674E+01
  1.71942001152461E+01  1.13101891917151E+01 -4.84440266489979E-01
  1.26878781059539E+01  5.13251738639552E+00  1.09978256028475E+01
 -6.50193761804745E-01  1.57802036826258E+01  1.11596387346547E+01
 -1.02604457424129E+00  4.96634865210211E+00 -6.73097999699995E-01
  2.33537680056396E+01  9.88707912220360E+00  6.10826699096729E+00
  2.29852463452618E+01  2.12114518251038E+01  1.66599708565945E+01
  1.22232885036521E+01  2.08727445643273E+01  5.53194801348795E+00
  1.14667297727525E+01  1.08883768941973E+01  1.68133908463315E+01
  1.20152100923160E+01  1.61669109268310E+01 -5.25089342964899E-01
  6.50738025520855E+00  4.48682210053020E+00  6.33107290863955E+00
  6.09706234778241E+00  1.51808280126207E+01  1.68378955464732E+01
  1.69665142853349E+01  1.36189954044245E+01  5.85004443906740E+00
  1.54155719512525E+01  5.02533339195595E+00  1.72012760815797E+01
  1.97226735071461E+01  8.87990788178025E+00  1.17767449660632E+01
  1.68905182361589E+01  2.12690677624622E+01  2.23479489549080E+01
  5.75725578561531E+00  2.07078547580210E+01  1.13763969715566E+01
  5.21245919927846E+00  8.44225866564750E+00  2.31958914257793E+01
  1.08818580526721E+01  1.63624727256228E+01  1.08918294189764E+01
  1.13124635080077E+01  6.30393394077432E+00  2.26878820078345E+01
  2.49257212897598E+01  5.50572088462659E+00  1.11122967668993E+01
  2.18464733892219E+01  1.75141649461871E+01  2.31127995799147E+01
 -9.97470518267632E-02  1.15891619518773E+01  1.76507937284874E+01
  9.50044364651022E-01 -1.64226282922227E-01  5.40194333962429E+00
  1.07022490316033E+01  7.88369968438184E-01  1.72497450152962E+01
  1.12766649184463E+01  1.07058794844567E+01  5.32218315850765E+00
  1.74924886915205E+01  1.70921011246861E+01  1.67711014044835E+01
  1.88674326277119E+01  5.26568571353990E+00  5.20322800151578E+00
  5.95117393151507E+00  7.09327889287457E+00  1.71421788222188E+01
  7.54305999769611E+00  1.58557245081277E+01  5.40369066115511E+00
  6.52780647971927E+00  1.05300127764927E+01  1.13754713069850E+01