[CP2K:1386] EMAX_SPLINE too small
Laino Teodoro
teodor... at gmail.com
Thu Oct 2 09:32:16 UTC 2008
Dear Salah,
please, follow the instructions:
0) If you would read the error message you would find that a useful
keyword (maybe to understand and look into it) is
EMAX_SPLINE... though you already put it as content of the
subject..
1) open your favorite browser and point he URL to http://
cp2k.berlios.de/input/
2) can you see a search widget? type into the box: EMAX_SPLINE
without changing any search setting..
2.a) You should be extremely lucky and find just 1 result , which is:
http://cp2k.berlios.de/input/
InputReference~__ROOT__~FORCE_EVAL~MM~FORCEFIELD~SPLINE.html
At this level you know the section and the keywords.
You can read the few information about this keyword and you may want
to add the proper section into your input..
Just to make your task easier..
&MM
&FORCEFIELD
&SPLINE
EMAX_SPLINE [hartree] 1.0
[..]
of course 1.0 may not be enough.. but at this level you can point it
out for yourself!
Teo
On 2 Oct 2008, at 11:24, salah wrote:
>
> 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
>
> >
More information about the CP2K-user
mailing list