[CPMD-list] Segmentation fault

[A.yangthaisong]

Dear all,

I need some helps and advices. I got cpmd code some time ago. The code was compiled successfully on SuSe-linux AMD64-bit, using absoft fortran compiler. Anyway, when I tried to run the code using example input file, I got a message like "segmentation fault". An exact message is shown below.

Codes/CPMD-3.11.1> ./cpmd.x test.dat
 PROGRAM CPMD STARTED AT: Tue Mar 20 18:21:46 2007


               ******  ******    ****  ****  ******
              *******  *******   **********  *******
             ***       **   ***  ** **** **  **   ***
             **        **   ***  **  **  **  **    **
             **        *******   **      **  **    **
             ***       ******    **      **  **   ***
              *******  **        **      **  *******
               ******  **        **      **  ******

                          VERSION 3.11.1

                            COPYRIGHT
                      IBM RESEARCH DIVISION
                MPI FESTKOERPERFORSCHUNG STUTTGART

                       The CPMD consortium
                    WWW:   http://www.cpmd.org
                 Mailinglist:   cpmd-list at cpmd.org
                     E-mail:   cpmd at cpmd.org


                  ***  Mar 20 2007 -- 15:53:50  ***

 THE INPUT FILE IS:                                      test.dat
 THIS JOB RUNS ON:                                     Solar.site
 THE CURRENT DIRECTORY IS:
                               /home/anucha/DFT/Codes/CPMD-3.11.1
 THE TEMPORARY DIRECTORY IS:
                               /home/anucha/DFT/Codes/CPMD-3.11.1
 THE PROCESS ID IS:                                         11942
 THE JOB WAS SUBMITTED BY:                                 anucha


 ******************************************************************************
 * INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO - INFO *
 ******************************************************************************
 *  Bulk Silicon.                                                             *
 *  Gamma point calculation with 8 atoms (conventional cell).                 *
 ******************************************************************************

 SINGLE POINT DENSITY OPTIMIZATION

 PATH TO THE RESTART FILES:                                    ./
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                              1000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
 STORE ELECTRON DENSITY AT THE END OF THE RUN
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP FOR ELECTRONS:                                  5.0000
 TIME STEP FOR IONS:                                       5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-07
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                           0.5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
 STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
 FULL ELECTRONIC GRADIENT IS USED
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                 5000

 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                                            NONE
    LDA XC THROUGH PADE APPROXIMATION
    S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)

Segmentation fault
==================================
The 'test.dat' is just like:

&INFO
 Bulk Silicon.
 Gamma point calculation with 8 atoms (conventional cell).
&END

&CPMD
  OPTIMIZE WAVEFUNCTION
  CONVERGENCE ORBITALS
   1.0e-7
  PRINT FORCES ON
  MAXSTEP
  1000
  RHOOUT
&END

&DFT
  FUNCTIONAL LDA
&END

&SYSTEM
  SYMMETRY
  1
  SCALE
  CELL
  10.263102 1.0  1.0  0  0  0
  CUTOFF
  30.0
&END

&ATOMS
*Si_MT_LDA.psp KLEINMAN-BYLANDER
   LMAX=P
   8
   0.50 1.00 0.50
   1.00 0.50 0.50
   0.50 0.50 0.00
   1.00 1.00 0.00
   0.75 0.25 0.75
   0.25 0.25 0.25
   0.25 0.75 0.75
   0.75 0.75 0.25
&END

&BASIS
  PSEUDO AO 2
  0 1
&END
===========================================

Many thanks in advance for any help.

Regards,
Anucha Yangthaisong