[Pw_forum] NEB Stops with an error

[Axel Kohlmeyer]

On Fri, 25 Jul 2008, Clark Lee wrote:

CL> Hi all,
CL> Here my NEB stops with a message in .error file:

so what?? where is your question?

calculations fail all the time for all kinds of reasons. 
most of the time because people are trying to do something
that cannot work (like restarting from from a corrupted
or incompatible restart file...).

cheers,
   axel.

CL> 
CL> ########################################################################################################################
CL> # FROM IOTK LIBRARY, VERSION 1.1.0development
CL> # UNRECOVERABLE ERROR (ierr=2)
CL> # ERROR IN: iotk_scan_tag (iotk_scan.spp:420)
CL> # CVS Revision: 1.7
CL> #
CL> iostat=-1
CL> # ERROR IN: iotk_scan (iotk_scan.spp:710)
CL> # CVS Revision: 1.7
CL> # ERROR IN: iotk_scan_end (iotk_scan.spp:211)
CL> # CVS Revision: 1.7
CL> # foundl
CL> ########################################################################################################################
CL> -----------------------------------------------------------------------------
CL> One of the processes started by mpirun has exited with a nonzero exit
CL> code.  This typically indicates that the process finished in error.
CL> If your process did not finish in error, be sure to include a "return
CL> 0" or "exit(0)" in your C code before exiting the application.
CL> 
CL> PID 15498 failed on node n0 (127.0.0.1) with exit status 1.
CL> -----------------------------------------------------------------------------
CL> 
CL> 
CL> 
CL> Output file is:
CL>      Program PWSCF     v.4.0.1  starts ...
CL>      Today is 25Jul2008 at 17:11:24
CL> 
CL>      Parallel version (MPI)
CL> 
CL>      Number of processors in use:       2
CL>      K-points division:     npool     =    2
CL> 
CL>      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
CL> 
CL>      Current dimensions of program pwscf are:
CL>      Max number of different atomic species (ntypx) = 10
CL>      Max number of k-points (npk) =  40000
CL>      Max angular momentum in pseudopotentials (lmaxx) =  3
CL> 
CL>      reading file 'hd_asym.path'
CL> 
CL> 
CL>      calculation                   =  neb
CL>      restart_mode                  =  restart
CL>      opt_scheme                    =  quick-min
CL>      num_of_images                 =  7
CL>      nstep                         =  50
CL>      CI_scheme                     =  no-CI
CL>      first_last_opt                =  F
CL>      coarse-grained phase-space    =  F
CL>      use_freezing                  =  F
CL>      ds                            =  1.0000 a.u.
CL>      k_max                         =  0.2000 a.u.
CL>      k_min                         =  0.1000 a.u.
CL>      suggested k_max               =  0.6169 a.u.
CL>      suggested k_min               =  0.3084 a.u.
CL>      path_thr                      =  0.0500 eV / A
CL> 
CL>      ------------------------------ iteration   2
CL> ------------------------------
CL> 
CL>      tcpu =      0.1    self-consistency for image   2
CL> 
CL>                        *** END-OF-RUN ***
CL> 
CL> 

-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.