EMAX_SPLINE too small

salah boulf... at googlemail.com
Thu Oct 2 09:24:57 UTC 2008


Hello everybody,

I'm trying to run a very simple MD of SiO2 using a shell model
forcefield, but a an error keeps coming up although my tunning of
different parameters. I'm pretty sure that the error is due to a
simple keyword misfit in my input file, but I'll be very grateful if
somebody can point it out for me.
Here is the error:
#####################
*
 *** ERROR in build_neighbor_lists  ***
 *


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


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

            6 build_neighbor_lists
            5 build_fist_neighbor_lists
            4 list_control
            3 fist_force_control
            2 qs_mol_dyn_low
            1 CP2K
 CP2K| Abnormal program termination, stopped by process number 0
#####################
and here comes the sample input file:
######################
&FORCE_EVAL
  METHOD FIST
  &MM
    &FORCEFIELD
      &CHARGE
        ATOM Si
        CHARGE 2.7226
      &END CHARGE
      &CHARGE
        ATOM O
        CHARGE -1.3613
      &END CHARGE
      &SHELL O
        CORE_CHARGE 1.91981
        SHELL_CHARGE -3.28111
        MASS_FRACTION 0.1
        SPRING [eV*angstrom^-2] 256.71027
        MAX_DISTANCE [angstrom] 1.0
      &END SHELL
      &NONBONDED
        &WILLIAMS
          atoms Si O
          A [eV] 8166.2632
          B [angstrom^-1] 0.193884
          C [eV*angstrom^6] 0.0
          RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          atoms O O
          A [eV] 15039.909
          B [angstrom^-1] 0.227708
          C [eV*angstrom^6] 0.0
          RCUT 10.0
        &END WILLIAMS
        &WILLIAMS
          atoms Si Si
          A [eV] 0.0
          B [angstrom^-1] 0.0
          C [eV*angstrom^6] 0.0
          RCUT 10.0
        &END WILLIAMS
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE spme
        ALPHA 0.4
        GMAX 61 61 61 ! just for trying
       !O_SPLINE 2
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 14.4 14.4 14.4
      UNIT ANGSTROM
    &END CELL
    &TOPOLOGY
      COORD_FILE ./2.xyz
      COORDINATE XYZ
    &END TOPOLOGY
  &END SUBSYS
  STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&GLOBAL

  PROJECT x-sio2
  RUN_TYPE MD
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 1000
    TIMESTEP 0.2
    TEMPERATURE 298.0
    &BAROSTAT
      PRESSURE 0.
      TIMECON 1000.
    &END BAROSTAT
    &THERMOSTAT
      REGION MOLECULE
      &NOSE
        LENGTH 1
        YOSHIDA 3
        TIMECON 1000.
        MTS 2
      &END NOSE
    &END
  &END MD
&END MOTION
#######################
xyz file
#######################
144
 i = 0
Si      -1.506528378        2.754432201         -3.926591873
Si      1.506527424         -2.754432201        3.926591873
Si      4.445567608         5.693472385         3.273407936
Si      -4.445567608        -5.693471432        -3.273408175
Si      1.506527424         -2.754431725        -3.926591873
Si      -1.506528378        2.754432201         3.926591873
Si      -4.445567846        -5.693471670        3.273407936
Si      4.445567608         5.693472385         -3.273408175
Si      5.693472385         -3.273407698        -4.445567846
Si      -5.693472147        3.273408413         4.445568085
Si      -1.506528378        -2.754432201        3.926591873
Si      1.506527424         2.754432201         -3.926591873
Si      5.693471432         3.273408413         4.445568085
Si      -5.693471551        -3.273407698        -4.445567846
Si      3.273408413         -4.445567369        -5.693471670
Si      -3.273408651        4.445567608         5.693471909
Si      1.506527424         2.754432201         3.926591873
Si      -1.506527901        -2.754431725        -3.926591873
Si      -3.273408413        -4.445567846        5.693471909
Si      3.273408413         4.445568562         -5.693471670
Si      -3.926592112        -1.506527901        2.754431725
Si      3.926591396         1.506528378         -2.754432201
Si      2.754432201         -3.926591635        -1.506527901
Si      -2.754432201        3.926591396         1.506527901
Si      -2.754432201        3.926592350         -1.506527901
Si      2.754432201         -3.926591873        1.506527901
Si      -3.926591873        1.506528378         -2.754432201
Si      3.926591396         -1.506527901        2.754431725
Si      -2.754432201        -3.926591873        1.506527901
Si      2.754432201         3.926592350         -1.506527901
Si      3.926591396         1.506527424         2.754431725
Si      -3.926591873        -1.506527901        -2.754432201
Si      3.926591396         -1.506527901        -2.754432201
Si      -3.926592112        1.506527424         2.754431725
Si      2.754431248         3.926591396         1.506527901
Si      -2.754431725        -3.926591635        -1.506527901
Si      -4.445568085        5.693472385         -3.273408175
Si      4.445567608         -5.693471670        3.273407936
Si      4.445567608         -5.693471432        -3.273408175
Si      -4.445568323        5.693472385         3.273407936
Si      -5.693471789        3.273408413         -4.445567846
Si      5.693472385         -3.273408175        4.445568085
Si      -5.693471909        -3.273408175        4.445568085
Si      5.693472385         3.273408413         -4.445567846
Si      3.273407459         4.445567608         5.693471909
Si      -3.273407936        -4.445567369        -5.693471670
Si      -3.273408175        4.445568562         -5.693471670
Si      3.273407459         -4.445567846        5.693471909
O      -1.551024437        3.701952457         -2.581488132
O      1.551023960         -3.701952219        2.581488609
O      3.498047352         5.648975849         4.618511200
O      -3.498046398        -5.648975372        -4.618511915
O      1.551023960         -3.701951981        -2.581488132
O      -1.551024437        3.701952457         2.581488609
O      -3.498046875        -5.648975849        4.618511200
O      3.498047352         5.648975849         -4.618511915
O      5.648975849         -4.618511677        -3.498046875
O      -5.648976326        4.618511677         3.498047829
O      -1.551023960        -3.701952219        2.581488609
O      1.551023960         3.701952457         -2.581488132
O      5.648974895         4.618511677         3.498047829
O      -5.648975611        -4.618511677        -3.498046875
O      4.618511677         -3.498046398        -5.648975849
O      -4.618512392        3.498047352         5.648975372
O      1.551023960         3.701952457         2.581488609
O      -1.551023960        -3.701951981        -2.581488132
O      -4.618512154        -3.498046875        5.648975372
O      4.618511677         3.498048306         -5.648975849
O      -2.581488132        -1.551023960        3.701951981
O      2.581488132         1.551023960         -3.701952219
O      3.701952457         -2.581487656        -1.551023960
O      -3.701952457        2.581488132         1.551024437
O      -3.701952457        2.581488132         -1.551023960
O      3.701952457         -2.581487656        1.551024437
O      -2.581488132        1.551023960         -3.701952219
O      2.581488132         -1.551023960        3.701951981
O      -3.701952219        -2.581487656        1.551024437
O      3.701951504         2.581488132         -1.551023960
O      2.581488132         1.551023960         3.701951981
O      -2.581487656        -1.551023483        -3.701952219
O      2.581488132         -1.551023483        -3.701952219
O      -2.581488132        1.551023960         3.701951981
O      3.701951504         2.581488132         1.551024437
O      -3.701952219        -2.581487656        -1.551023960
O      -3.498046875        5.648975849         -4.618511915
O      3.498047352         -5.648975849        4.618511200
O      3.498048306         -5.648975372        -4.618511915
O      -3.498047352        5.648975849         4.618511200
O      -5.648975968        4.618511677         -3.498046875
O      5.648975849         -4.618511915        3.498047829
O      -5.648975849        -4.618511915        3.498047829
O      5.648975849         4.618511677         -3.498046875
O      4.618510723         3.498047352         5.648975372
O      -4.618511677        -3.498046398        -5.648975849
O      -4.618511915        3.498048306         -5.648975849
O      4.618511677         -3.498046875        5.648975372
O      3.599999905         -5.231951714        -1.968047619
O      -3.600000381        5.231952190         1.968048096
O      -1.968048096        -3.599999905        5.231951714
O      1.968047619         3.599999905         -5.231951952
O      -3.600000143        5.231952190         -1.968047619
O      3.599999905         -5.231951833        1.968048096
O      1.968047619         3.599999905         5.231951714
O      -1.968047619        -3.599999428        -5.231951952
O      -3.599999905        -5.231951833        1.968048096
O      3.599999905         5.231952190         -1.968047619
O      3.599999905         5.231952190         1.968048096
O      -3.599999666        -5.231951714        -1.968047619
O      5.231951237         1.968047619         3.599999428
O      -5.231951833        -1.968047619        -3.599999905
O      -5.231952071        1.968048573         -3.599999905
O      5.231952190         -1.968047619        3.599999428
O      -1.968048096        3.599999905         -5.231951952
O      1.968047619         -3.599999905        5.231951714
O      -5.231952190        -1.968047619        3.599999428
O      5.231952190         1.968048573         -3.599999905
O      5.231952190         -1.968047619        -3.599999905
O      -5.231952310        1.968047619         3.599999428
O      1.968047619         -3.599999428        -5.231951952
O      -1.968048573        3.599999905         5.231951714
O      0.000000000         -2.206943989        4.143168449
O      0.000000000         2.206943989         -4.143168211
O      -4.993055582        -7.199999514        -3.056832314
O      4.993055820         -7.199999781        3.056831360
O      -0.000000477        2.206943989         4.143168449
O      0.000000000         -2.206943512        -4.143168211
O      4.993055820         -7.199999514        -3.056832314
O      -4.993056059        -7.199999781        3.056831360
O      -7.200000314        3.056831837         4.993056297
O      -7.199999610        -3.056831837        -4.993056059
O      -3.056832314        4.993056774         -7.199999809
O      3.056831837         -4.993055582        -7.199999809
O      3.056831837         4.993056774         -7.199999809
O      -3.056831837        -4.993055582        -7.199999809
O      4.143167973         0.000000477         -2.206943989
O      -4.143168449        0.000000000         2.206943512
O      -2.206943989        4.143167973         0.000000000
O      2.206943989         -4.143167973        0.000000000
O      4.143167973         0.000000000         2.206943512
O      -4.143168211        0.000000477         -2.206943989
O      2.206943035         4.143167973         0.000000000
O      -2.206943989        -4.143167973        0.000000000
O      -7.200000047        -3.056832314        4.993056297
O      -7.199999877        3.056831837         -4.993056059
###########################


Thanks a lot in advance

salah



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