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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