Minimization error with CG

[Luca]

Hi all,
regular MD or annealing procedure are right but
when a I perform minimization with CG (I can't use BFGS)  of my
protein
(4647 atoms and no water) I have this error:

.......
......
 
*******************************************************************************
 ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :
4        ***
 
*******************************************************************************

 --------  Informations at step =     4 ------------
  Optimization Method        =                   CG
  Total Energy               =        -9.6915636844
  Real energy change         =        -0.3249158998
  Decrease in energy         =                  YES

  Convergence check :
  Max. step size             =         0.3175224352
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0237387989
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.1033238799
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0077247606
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
 ---------------------------------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-9.691563684351616


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-10.144738185773022

 WARNING| Particles:    1365    840 at distance [au]:     0.96785100
less than:      1.31885811; increase EMAX_SPLINE.


 *************************************
 *** ERROR in build_neighbor_lists ***
 *************************************

 *** GEOMETRY wrong or EMAX_SPLINE too small! ***


 ===== Routine Calling Stack =====

           12 build_neighbor_lists
           11 build_fist_neighbor_lists
           10 list_control
            9 fist_force_control
            8 cp_eval_at
            7 cg_eval1d
            6 cg_mnbrak
            5 LinMin
            4 cp_cg_main
            3 geoopt_cg
            2 qs_geo_opt
            1 CP2K

I tray some combination but I don't perform my minimizzation...(SPLINE
generation are
 very slow ) with SAVE_MEM T option i had this error:

 
*******************************************************************************
 ***                       STARTING GEOMETRY
OPTIMIZATION                    ***
 ***                           CONJUGATE
GRADIENTS                           ***
 
*******************************************************************************

 --------  Informations at step =     0 ------------
  Optimization Method        =                   SD
  Total Energy               =        -8.6496756962
 ---------------------------------------------------

 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-8.649675696171034


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-8.769097957696978


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-8.919447375783333


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-8.996111041205189


 ENERGY| Total FORCE_EVAL ( FIST ) energy (a.u.):
-8.484884286061162


 
*******************************************************************************
 ***                 MNBRACK - NUMBER OF ENERGY EVALUATIONS :
5        ***
 
*******************************************************************************

 
*******************************************************************************
 ***                 BRENT   - NUMBER OF ENERGY EVALUATIONS :
3        ***
 
*******************************************************************************
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.

Follow input section:


&FORCE_EVAL
 METHOD FIST

 &MM
   &FORCEFIELD
     PARM_FILE_NAME  ./par_amber2charmm.inp
     PARMTYPE   CHM
     EI_SCALE14 0.8333
     VDW_SCALE14 1.0
     &SPLINE
       UNIQUE_SPLINE T
       EMAX_SPLINE 0.5
     &END SPLINE
   &END FORCEFIELD

   &POISSON
     &EWALD
       EWALD_TYPE NONE
       ALPHA 0.44
       GMAX   64
       O_SPLINE 6
     &END EWALD
     PERIODIC NONE
   &END POISSON

   &PRINT
#     &FF_INFO
#     &END FF_INFO
   &END PRINT

 &END MM

  &SUBSYS

    &CELL
      ABC  57.000 60.0 53.000
      UNIT ANGSTROM
      PERIODIC NONE
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME 1ys1_as.pdb
      COORDINATE PDB
      CONN_FILE_NAME  1ys1_a.psf
      CONNECTIVITY psf
     &END TOPOLOGY
   &END SUBSYS

 &END FORCE_EVAL

 &GLOBAL
   PRINT_LEVEL LOW
   PROJECT  1ys1_asFIST
   RUN_TYPE GEO_OPT
   SAVE_MEM T
    &PERFORMANCE
      CPUTIME T
      MEMORY  T
    &END
 &END GLOBAL

&MOTION

  &GEOOPT
    OPTIMIZER CG
  &END GEOOPT

  &MD
    ENSEMBLE NVE
    STEPS  150000
    TIMESTEP 1.0
    TEMPERATURE 300.
#    TEMP_TOL 25.0
    ANNEALING 0.9
  &END MD

  &PRINT
    &RESTART ON
    &END
    &RESTART_HISTORY OFF
    &END
    &TRAJECTORY
      EACH 100
      FORMAT XMOL
    &END
    &VELOCITIES OFF
    &END
  &END PRINT

 &CONSTRAINT
   &HBONDS
   &END HBONDS
 &END CONSTRAINT

&END MOTION