[CP2K:640] run error
Teodoro Laino
teodor... at gmail.com
Fri Jan 25 18:08:29 UTC 2008
Hi,
the input file you posted is running smoothly.
Very probably you're using a pgi compiler version bugged (i.e. the
compiler is miscompiling the code).
CP2K is *very* demanding about the compilation quality capability of
F90-2003 compilers.
Which version are you using?
as we said often in this group, a working version of pgi is (as far
as I know for my experience) the 6.2.5 . Maybe others..
Who knows??
Keep in mind that pgi, between all available fortran compilers, is
the less trustworthy!
Cheers,
Teo
On 25 Jan 2008, at 18:33, xiaoliang wrote:
>
> Hello,
> I compiled the newest CVS version with pgi and acml. When I run the
> test of 32water-md, I got the error messege :
> *
> *** 17:23:49 ERRORL2 in cp_parser:parser_create processor
> 0 ***
> *** err=-300 at least one of filename and unit_nr must
> be ***
> *** present/scratch/xh/code/cp2k/makefiles/../src/cp_parser.F line
> 1300 ***
> *
>
> ===== Routine Calling Stack =====
>
> 4 read_atomic_kind
> 3 read_atomic_kind_set
> 2 quickstep_create_force_env
> 1 CP2K
> CP2K| at least one of filename and unit_nr must be present/scratch/
> xh/
> code/cp2k/makefiles/../src/cp_parser.F line 1300
> CP2K| Abnormal program termination, stopped by process number 0
>
>
> Here is my input file (It is just the file in cp2k/test/QS):
> &GLOBAL
> PROJECT 32H2O-md
> RUN_TYPE MD
> PRINT_LEVEL LOW
> &END GLOBAL
>
> &MOTION
> &MD
> ENSEMBLE NVE
> STEPS 50
> TIMESTEP 1.0
> TEMPERATURE 300.0
> &END MD
> &END MOTION
>
> &FORCE_EVAL
> METHOD Quickstep
> &DFT
> &MGRID
> CUTOFF 250
> NGRIDS 4
> REL_CUTOFF 25
> &END MGRID
> &QS
> EPS_DEFAULT 1.0E-12
> EPS_GVG 1.0E-6
> EPS_PGF_ORB 1.0E-6
> &END QS
> &SCF
> MAX_SCF 150
> SCF_GUESS atomic
> &END SCF
> &XC
> &XC_FUNCTIONAL Pade
> &END XC_FUNCTIONAL
> &END XC
> &END DFT
> &SUBSYS
> &CELL
> ABC 9.865 9.865 9.865
> UNIT ANGSTROM
> &END CELL
> &COORD
> O -4.583297689 5.333952476 1.560053386
> O -0.8383817981E-01 4.218663780 0.7074111762E-01
> O -1.488285575 2.692967397 4.124996411
> O -2.461600392 -2.548332788 -6.136463663
> O 4.032304846 0.1615989638 2.183254833
> O 2.950373053 -3.497693201 -1.006842587
> O -2.890160935 -4.797027234 -2.735024337
> O -0.5530454260 0.9229155447 -3.731304762
> O 4.179791235 4.017437813 4.278956919
> O 5.739526227 1.425194470 3.944623756
> O 0.9880769904 -0.7604526774 -5.445942665
> O -0.7486084956 1.985978908 1.249393569
> O 4.127743303 -0.2347788366 -3.149234937
> O -2.473632697 2.768053541 -1.395259589
> O -0.1244591483 -2.116525304 2.404282711
> O 0.7289599404 2.823087696 -2.190058439
> O 4.256246762 -5.427190440 -2.644365321
> O -3.178814980 -0.5080095087 -4.227026260
> O -1.449127733 5.300757151 -4.805871178
> O 3.354888164 2.192810372 -1.755887879
> O 1.773895485 -4.018946218 1.769196058
> O 1.526340980 1.384163695 2.712729747
> O 2.711847022 -2.398965345 -4.253025372
> O 6.933722687 0.9317925348E-01 -1.393249413
> O -5.605868790 -2.549819381 3.151359222
> O 0.8216420921 -4.406811363 6.516554062
> O 1.577982263 3.933584498 3.762855648
> O -2.111704555 -3.741500631 -0.2199334471
> O 0.9267596283 -1.961922761 -2.063265852
> O 4.531406395 -1.030272996 -0.5475970041
> O -0.7409881228 -1.262564938 -0.2964050042E-01
> O 3.655702591 3.021847981 0.9881351288
> H -3.777665523 5.331555748 0.9431994470
> H -5.081559801 4.589889965 1.176941208
> H -0.4319330407 3.397776023 0.6098455395
> H 0.3771680066 3.756511467 -0.6886130438
> H -2.465100347 2.433896513 3.916423056
> H -1.268422630 2.145280218 4.952533023
> H -1.892125951 -2.241300114 -6.921550352
> H -1.970751192 -3.321763556 -5.773588438
> H 4.272702465 -0.5261041483E-01 1.232006331
> H 4.044450054 -0.7605416061 2.641118578
> H 2.599609030 -3.901497878 -0.1290829886
> H 3.193541844 -4.283660537 -1.533719267
> H -2.810936889 -5.706575299 -2.297647010
> H -2.437780368 -4.128697758 -2.039293902
> H -0.1631074937 1.552649487 -3.085216951
> H -1.376497662 0.5441281298 -3.469319993
> H 3.275690956 3.832558136 3.876785770
> H 4.658397682 4.492063421 3.572146301
> H 5.125340585 2.066972479 4.346829978
> H 5.173050825 1.181883433 3.097545301
> H 1.640311295 -1.372758139 -4.989054376
> H 0.5460051771 -0.2200674841 -4.762032465
> H -0.1918494930E-02 1.490723481 1.540139285
> H -1.160434510 2.255845132 2.109428762
> H 5.022771941 -0.4369477014 -3.428066674
> H 3.540526558 -0.9184854699 -3.601521273
> H -1.533666189 2.719866842 -1.214282205
> H -2.702809252 1.808872843 -1.479288413
> H 0.6129357541 -2.593330478 2.010566667
> H 0.2650205224 -1.498386386 3.089635536
> H 0.6462674735 3.694035540 -2.685239926
> H 1.688396373 2.705110056 -1.947062487
> H 5.222354381 -5.046783784 -2.479812159
> H 4.174423465 -5.628880594 -3.593675197
> H -2.762642945 -1.221978776 -4.818975094
> H -3.603190774 0.7300500631E-01 -4.956001081
> H -1.397544651 4.470170160 -5.317451203
> H -2.102384737 5.091608895 -4.067818856
> H 3.407866914 1.433883114 -2.405072140
> H 3.971665855 2.958974449 -2.196784341
> H 1.121593849 -4.532382708 1.201805683
> H 1.975506254 -4.529708369 2.618243874
> H 2.317632973 1.070195797 2.251178263
> H 1.353926503 0.6575344673 3.364174769
> H 2.202516865 -3.257134491 -4.120009003
> H 3.305406513 -2.610047223 -5.099623653
> H 6.160156240 -0.1377521510 -0.7959389492
> H 6.748725535 -0.3942470966 -2.229276481
> H -4.756497093 -2.503186380 3.616255277
> H -5.473670540 -3.187087085 2.378336020
> H 0.8471944456 -3.675567977 7.225063577
> H -0.1420138281E-01 -4.240790351 5.988005790
> H 1.221156372 2.975331657 3.640169543
> H 1.367938732 4.126708783 4.659422420
> H -1.378562956 -4.425476683 -0.3696323561E-01
> H -1.825883900 -2.775931816 0.3497265488E-02
> H 0.1490037007 -1.821472466 -1.402406187
> H 1.725530890 -2.303319597 -1.536164972
> H 4.290409381 -1.980881450 -0.5815154798
> H 4.292116459 -0.5974736565 -1.390975676
> H -1.272645941 -0.4223472068 -0.9899683630E-01
> H -0.4032551232 -1.349180561 0.8731258684
> H 2.706732815 3.053771582 1.282007211
> H 3.542360904 2.615761796 0.2011227003E-01
> &END COORD
> &KIND H
> BASIS_SET DZV-GTH-PADE
> POTENTIAL GTH-PADE-q1
> &END KIND
> &KIND O
> BASIS_SET DZVP-GTH-PADE
> POTENTIAL GTH-PADE-q6
> &END KIND
> &TOPOLOGY
> CONNECTIVITY OFF
> &END TOPOLOGY
> &END SUBSYS
> &END FORCE_EVAL
>
> Thanks for help!!!
>
> xiaoliang
>
>
> >
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