run error
xiaoliang
hxiao... at gmail.com
Fri Jan 25 17:33:19 UTC 2008
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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