fatal error in getini--problem in optimization

[ardie]

Dear all,
Turbomole stopped with the following message in an optimization process:
========================================================================

wrote           42  tasks to file

 200635485 2 e - integrals written in     97967 blocks requiring 1567472 k-byte


                                              current damping :  0.700
 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   1  -2388.6290013038    -12725.529139     5608.4942936    0.000D+00 0.465D-11
                             Na = 145.99927170          Nb = 144.99908861
                            Exc =  -221.122990684091     N = 290.99836032
          max. resid. norm for Fia-block=  9.796D-03 for orbital    109a    beta
          max. resid. fock norm         =  8.164D-02 for orbital    651a    beta
rdiag: n=678, sequential Div&Con
rdiag: n=678, sequential Div&Con
          Delta Eig. =     0.7439767560 eV

                                              current damping :  0.650
 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   2  -2388.6298692974    -12725.491117     5608.4554035    0.372D-01 0.295D-11
                             Na = 145.99926747          Nb = 144.99908131
                            Exc =  -221.117136918458     N = 290.99834878
          Norm of current diis error: 0.19259E-01
          max. resid. norm for Fia-block=  4.830D-03 for orbital    120a    alpha
          max. resid. fock norm         =  3.375D-02 for orbital    649a    beta
rdiag: n=678, sequential Div&Con
rdiag: n=678, sequential Div&Con
          Delta Eig. =     0.2628570030 eV

                                              current damping :  0.600
 ITERATION  ENERGY          1e-ENERGY        2e-ENERGY     NORM[dD(SAO)]  TOL
   3  -2388.6299485150    -12725.632379     5608.5965867    0.197D-01 0.237D-11
                             Na = 145.99925772          Nb = 144.99907987
                            Exc =  -221.120359233222     N = 290.99833759
          Norm of current diis error: 0.22023E-01
          max. resid. norm for Fia-block=  2.110D-03 for orbital    120a    alpha
          max. resid. fock norm         =  1.425D-02 for orbital    645a    alpha
rdiag: n=678, sequential Div&Con
rdiag: n=678, sequential Div&Con
          Delta Eig. =     0.1196711102 eV
  from getini : eof encountered at record             1

 MODTRACE: no modules on stack

 fatal error in getini.
 dscf ended abnormally
=================================================

What does this mean and how to resolve it? Thank you.

Ardie

[uwe]

Hi,

looks like parallel dscf, right?

Did you set the location of the integral files (twoint) to a local directory? If not, all clients write on an NFS disk which will slow down your calculations (dramatically, if you are unlucky, can even make the calculation slower than the serial version...), and this might cause network problems either.

Please set either the size of the twoint files to zero by simply editing the control file at the $scfintunit and set size=0, or use Turbomole 6.0 which will not use the disk by default any more for integral storage.

Regards,

Uwe