CI-NEB calculation: crashes

[Jörg Saßmannshausen]

Dear all,

I am trying to do a CI-NEB calculation but after the first step the calculation 
crashed which this error message:

 NEB| Building initial set of coordinates. END

 *******************************************************************************
 BAND TYPE                     =                                          CI-
NEB
 BAND TYPE OPTIMIZATION        =                                              
SD
 STEP NUMBER                   =                                               
0
 RMSD DISTANCE DEFINITION      =                                               
T
 NUMBER OF NEB REPLICA         =                                               
5
 DISTANCES REP =        9.750661        9.750661        9.750661        
9.750661
 ENERGIES [au] =     -648.476382     -647.620195     -646.701277     
-647.623017
                     -648.424927
 BAND TOTAL ENERGY [au]        =                            
-3238.84579812863058
 *******************************************************************************
 Trying to move ./WFN_restart.wfn.bak-1 to ./WFN_restart.wfn.bak-2.
 rename returned status:           -1
 Problem moving file
-------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
-------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus 
causing
the job to be terminated. The first process to do so was:

  Process name: [[44988,1],192]
  Exit code:    1


The SGE error files contains this:

cp2k-4.1-avx2.popt:3555 terminated with signal 6 at PC=2ad95d2c35f7 
SP=7ffe9c0dbcf8.
(I have omitted the backtrace)

I am using 256 cores and this is the relevant part of my input file:

@SET BAND_TYPE NEB
&MOTION
  &PRINT
    &VELOCITIES OFF
    &END
  &END
  &BAND
    NPROC_REP 32 
@IF ( ${BAND_TYPE} == NEB )
    BAND_TYPE CI-NEB
    K_SPRING 0.2
    ROTATE_FRAMES T
    &CI_NEB
       NSTEPS_IT  5
    &END
@ENDIF
@ENDIF
    NUMBER_OF_REPLICA 5 
    &CONVERGENCE_CONTROL
      MAX_FORCE 0.001
      RMS_FORCE 0.0005
    &END
    &OPTIMIZE_BAND
      OPTIMIZE_END_POINTS F
      OPT_TYPE DIIS
      &DIIS
       MAX_STEPS 200
       N_DIIS 7
       NO_LS
       STEPSIZE 0.5
       MAX_STEPSIZE 1.0
      &END
    &END
    &REPLICA
      COORD_FILE_NAME files/start-A.xyz 
    &END
    &REPLICA
      COORD_FILE_NAME files/final-C.xyz  
    &END
    &PROGRAM_RUN_INFO 
    &END
    &CONVERGENCE_INFO
    &END
  &END BAND
&END MOTION


Could anybody point me in the right direction here? I am trying to get these 
calculations done for some time now and I am still stuck. I have checked the 
cluster with a different input file which I know works and so I got some 
confidence it is not a cluster problem.
Anybody any ideas?

Please let me know if you need more informations. 

All the best from London

Jörg


-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
20 Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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