EMAX_SPLINE too small
Matt W
MattWa... at gmail.com
Thu Oct 2 13:56:17 UTC 2008
Hi Salah,
you need to set the distribution type in
CP2K_INPUT / FORCE_EVAL / MM / POISSON / EWALD / RS_GRID
to replicated. How old is your code by the way? I thought this test
had been updated to not be too picky with SPME.
Matt
On Oct 2, 2:42 pm, salah <boulf... at googlemail.com> wrote:
> Hi,
> I changed the forcefield completely and things are working now, I
> guess there was something wrong with those parameters !!!!
> anyway, I used another set of parameters and I got this:
>
> #################################
> *
> *** ERROR in rs_pw_transfer_distributed 0032 0027 0045 0001 0001
> 0008 ***
> *** -0.0000000000001705 0.0000000000000568
> 0.0000000000002274 ***
> *
>
> *** Please report this bug... quick workaround: use
> DISTRIBUTION_TYPE ***
> ***
> REPLICATED ***
>
> ===== Routine Calling Stack =====
>
> 7 rs_pw_transfer_RS2PW_10
> 6 rs_pw_transfer
> 5 spme_evaluate
> 4 fist_force_control
> 3 velocity_verlet
> 2 qs_mol_dyn_low
> 1 CP2K
> #######################################
>
> I've tried to workaround as advised in the output message but the
> result is the same.
> any hint ?????
>
> thanks in advance
>
> salah
>
> --> here come the input and xyz files:
> ###############################
> &FORCE_EVAL
> METHOD FIST
> &MM
> &FORCEFIELD
> &CHARGE
> ATOM Si
> CHARGE 1.910418
> &END CHARGE
> &CHARGE
> ATOM O
> CHARGE -0.955209
> &END
> &NONBONDED
> &WILLIAMS
> atoms Si Si
> A [eV] 3150.462646
> B [angstrom^-1] 2.851451
> C [eV*angstrom^6] 626.751953
> RCUT 10.0
> &END WILLIAMS
> &WILLIAMS
> atoms Si O
> A [eV] 27029.419922
> B [angstrom^-1] 5.158606
> C [eV*angstrom^6] 148.099091
> RCUT 10.0
> &END WILLIAMS
> &WILLIAMS
> atoms O O
> A [eV] 659.595398
> B [angstrom^-1] 2.590066
> C [eV*angstrom^6] 26.836679
> RCUT 10.0
> &END WILLIAMS
> &END NONBONDED
> &SPLINE
> ! EMAX_SPLINE [hartree] 500.0
> &END
> &END FORCEFIELD
> &POISSON
> &EWALD
> EWALD_TYPE spme
> ALPHA 0.4
> GMAX 31 27 43
> !O_SPLINE 2
> &END EWALD
> &END POISSON
> &END MM
> &SUBSYS
> &CELL
> A 30.243285246162 -0.000006486263 0.000000551744
> B -15.121650147486 26.191437407402 -0.000005384418
> C -0.000001089792 -0.000011588668 42.801629765672
> UNIT ANGSTROM
> &END CELL
> &TOPOLOGY
> COORD_FILE ./1.xyz
> COORDINATE XYZ
> &END TOPOLOGY
> &END SUBSYS
> STRESS_TENSOR ANALYTICAL
> &END FORCE_EVAL
> &GLOBAL
>
> PROJECT y-sio2
> RUN_TYPE MD
> &END GLOBAL
> &MOTION
> &MD
> ENSEMBLE NPT_F
> STEPS 1000
> TIMESTEP 0.2
> TEMPERATURE 298.0
> &BAROSTAT
> PRESSURE [kbar] 10.0
> TIMECON 1000.
> &END BAROSTAT
> &THERMOSTAT
> REGION MOLECULE
> &NOSE
> LENGTH 1
> YOSHIDA 3
> TIMECON 1000.
> MTS 2
> &END NOSE
> &END
> &END MD
> &END MOTION
> ######################
> xzy (very sorry for the file length)
> ####################
> 2592
> i = 0
> Si 5.966569340 11.17874691 0.5927546340
> Si 5.966516285 11.17891602 -20.80797843
> Si 8.486926139 6.813278029 0.5926313664
> Si 8.486921985 6.813307835 -20.80817831
> Si 11.00716514 2.448137502 0.5926865427
> Si 11.00717579 2.448124175 -20.80814580
> Si 13.52747428 -1.917201714 0.5926338155
> Si 13.52748073 -1.917199170 -20.80819101
> Si 16.04775006 -6.282440635 0.5926341463
> Si 16.04771027 -6.282311848 -20.80812020
> Si 18.56802422 -10.64768073 0.5926349942
> Si 18.56801501 -10.64763187 -20.80816379
> Si 0.9260318703 11.17871819 0.5927382279
> Si 0.9260557534 11.17867080 -20.80811385
> Si 3.446367786 6.813305541 0.5926455925
> Si 3.446383109 6.813281820 -20.80819345
> Si 5.966624947 2.448115857 0.5926737406
> Si 5.966601908 2.448200190 -20.80810468
> Si 8.486927763 -1.917200049 0.5926332061
> Si 8.486873821 -1.917030882 -20.80809999
> Si 11.00719508 -6.282419587 0.5926445139
> Si 11.00717060 -6.282329816 -20.80813148
> Si 13.52745786 -10.64762335 0.5926655499
> Si 13.52748273 -10.64767582 -20.80818890
> Si -4.114445897 11.17852131 0.5926292671
> Si -4.114440079 11.17852511 -20.80819412
> Si -1.594169767 6.813279376 0.5926309307
> Si -1.594164367 6.813282686 -20.80819321
> Si 0.9260934659 2.448072994 0.5926504961
> Si 0.9261107343 2.448044050 -20.80819132
> Si 3.446379732 -1.917199806 0.5926329404
> Si 3.446384961 -1.917197105 -20.80819142
> Si 5.966562564 -6.282177131 0.5927768619
> Si 5.966561523 -6.282154159 -20.80803575
> Si 8.486863673 -10.64749176 0.5927366243
> Si 8.486922783 -10.64764154 -20.80817044
> Si -9.154993142 11.17852217 0.5926293851
> Si -9.154987542 11.17852669 -20.80819415
> Si -6.634718127 6.813282083 0.5926320130
> Si -6.634796646 6.813523822 -20.80806230
> Si -4.114443704 2.448041817 0.5926318839
> Si -4.114437460 2.448043834 -20.80819278
> Si -1.594168492 -1.917197142 0.5926331542
> Si -1.594211491 -1.917057026 -20.80811519
> Si 0.9261039884 -6.282428356 0.5926385200
> Si 0.9260900341 -6.282371880 -20.80815596
> Si 3.446381723 -10.64767760 0.5926348581
> Si 3.446387133 -10.64767462 -20.80818936
> Si -14.19559099 11.17866422 0.5927058610
> Si -14.19553543 11.17852598 -20.80819437
> Si -11.67526640 6.813283392 0.5926307316
> Si -11.67529122 6.813375319 -20.80814404
> Si -9.155057524 2.448231418 0.5927352327
> Si -9.154999391 2.448087416 -20.80816922
> Si -6.634715822 -1.917196870 0.5926327850
> Si -6.634709404 -1.917195424 -20.80819143
> Si -4.114440856 -6.282437105 0.5926337105
> Si -4.114435001 -6.282433679 -20.80819024
> Si -1.594165942 -10.64767662 0.5926345630
> Si -1.594179049 -10.64761860 -20.80815968
> Si -19.23608894 11.17852480 0.5926286431
> Si -19.23612491 11.17864576 -20.80813018
> Si -16.71586696 6.813435249 0.5927136155
> Si -16.71580737 6.813286786 -20.80819369
> Si -14.19553874 2.448044611 0.5926315083
> Si -14.19553650 2.448058300 -20.80818500
> Si -11.67526361 -1.917196321 0.5926322128
> Si -11.67525716 -1.917194326 -20.80819157
> Si -9.155032793 -6.282309205 0.5927018947
> Si -9.155016773 -6.282335455 -20.80813733
> Si -6.634713327 -10.64767534 0.5926348066
> Si -6.634707202 -10.64767274 -20.80818996
> Si 4.080504155 11.14854602 2.988169083
> Si 4.080504389 11.14855333 -18.41264591
> Si 6.600778864 6.783305939 2.988169495
> Si 6.600657788 6.783096279 -18.41279857
> Si 9.121030686 2.418024789 2.988140967
> Si 9.121053295 2.418071501 -18.41264527
> Si 11.64132825 -1.947173493 2.988171931
> Si 11.64132949 -1.947167286 -18.41264493
> Si 14.16160400 -6.312413085 2.988172577
> Si 14.16152686 -6.312543273 -18.41273995
> Si 16.68177486 -10.67783664 2.988043084
> Si 16.68176329 -10.67785381 -18.41278800
> Si -0.9600678200 11.14850560 2.988139517
> Si -0.9600906928 11.14846986 -18.41270622
> Si 1.560216545 6.783283606 2.988152112
> Si 1.560226100 6.783304358 -18.41265288
> Si 4.080504792 2.418066199 2.988169638
> Si 4.080504187 2.418069245 -18.41264746
> Si 6.600726607 -1.947268768 2.988103488
> Si 6.600781202 -1.947166447 -18.41264471
> Si 9.121056227 -6.312411177 2.988173174
> Si 9.121031358 -6.312450454 -18.41267521
> Si 11.64133210 -10.67765138 2.988174250
> Si 11.64133206 -10.67764415 -18.41264137
> Si -6.000641711 11.14845974 2.988104863
> Si -6.000590483 11.14855583 -18.41264602
> Si -3.480317410 6.783308281 2.988168897
> Si -3.480363418 6.783230469 -18.41270550
> Si -0.9601157647 2.417937516 2.988078365
> Si -0.9601453678 2.417888602 -18.41277607
> Si 1.560232987 -1.947172131 2.988171251
> Si 1.560233605 -1.947164894 -18.41264387
> Si 4.080507644 -6.312410916 2.988172114
> Si 4.080508935 -6.312404600 -18.41264394
> Si 6.600783223 -10.67765143 2.988172732
> Si 6.600605741 -10.67796043 -18.41286633
> Si -11.04113906 11.14854940 2.988168475
> Si -11.04132008 11.14823414 -18.41287580
> Si -8.520938548 6.783178722 2.988076878
> Si -8.520894374 6.783261669 -18.41268400
> Si -6.000589877 2.418069228 2.988169863
> Si -6.000600198 2.418054929 -18.41265913
> Si -3.480416818
> ...
>
> read more »
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