ERROR in open_file (MODULE cp_files)
Getachew Gizaw
getac... at gmail.com
Mon Oct 6 10:38:19 UTC 2014
Dear all,
I am trying to run classical MD with shell model potential using cp2k.
I got the following error message. I would be very greatful if anyone
could provide me a solution to my problem. The input file is below
the error message.
Regards,
/getachew.
********************************************
*** ERROR in open_file (MODULE cp_files) ***
********************************************
*** An error occurred opening the file <mgo_h2o_localLog_p1.out> with the ***
*** unit number 2 (IOSTAT = 5004) ***
*** Program stopped at line number 439 of MODULE cp_files ***
===== Routine Calling Stack =====
5 force_nonbond
4 fist_force_control
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
CP2K| Abnormal program termination, stopped by process number 1
mpprun INFO: Elapsed time (h:m:s): 0:00:03.127462
_____________________________________________________________________
&FORCE_EVAL
METHOD Fist
&MM
&FORCEFIELD
&BEND
ATOMS H O H
K 0.154339
kind HARMONIC
THETA0 1.896998364
&END BEND
&BOND
ATOMS O H
K 0.22798277, 1.174789368
R0 1.74565327921
KIND MORSE
&END BOND
&CHARGE
ATOM Mg
CHARGE 2.000
&END CHARGE
&CHARGE
ATOM H
CHARGE 0.40
&END CHARGE
&CHARGE
ATOM O
CHARGE -0.80
&END CHARGE
&CHARGE
ATOM Os
CHARGE -2.00
&END CHARGE
&SHELL O
CORE_CHARGE 1.25
SHELL_CHARGE -2.05
MASS_FRACTION 0.1
SPRING 2.1554195
&END SHELL
&SHELL Os
CORE_CHARGE 1.00
SHELL_CHARGE 3.00
MASS_FRACTION 0.1
SPRING 0.563938
&END SHELL
&NONBONDED
&LENNARD-JONES
atoms O O
EPSILON 131.00129
SIGMA 3.126189
RCUT 11.4
&END LENNARD-JONE
&WILLIAMS
atoms Mg Os
A 16577155
B 3.395239874
C 0
&END WILLIAMS
&WILLIAMS
atoms Os Os
A 264166850
B 6.711409396
C 323536
&END WILLIAMS
&WILLIAMS
atoms Mg H
A [kcalmol] 0
B [angstrom^-1] 0
C [kcalmol*angstrom^6] 0
&END WILLIAMS
&WILLIAMS
atoms Mg Mg
A [kcalmol] 0
B [angstrom^-1] 0
C [kcalmol*angstrom^6] 0
&END WILLIAMS
&WILLIAMS
atoms H H
A [kcalmol] 0
B [angstrom^-1] 0
C [kcalmol*angstrom^6] 0
&END WILLIAMS
&WILLIAMS
atoms Mg O
A 5686000
B 3.395239874
C 0
&END WILLIAMS
&WILLIAMS
atoms Os H
A 4598550
B 4
C 0
&END WILLIAMS
&WILLIAMS
atoms O H
A 4598550
B 4
C 116000
&END WILLIAMS
&WILLIAMS
atoms OS O
A 264166900
B 6.711409396
C 335605
&END WILLIAMS
&END NONBONDED
&SPLINE
EMAX_SPLINE 1.0E8
RCUT_NB 10.0
&END
&END FORCEFIELD
&POISSON
# PERIODIC XY
&EWALD
EWALD_TYPE none
ALPHA .44
GMAX 21
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
A 8.9307590000000001 0.0000000000000000 0.0000000000000000
B 0.0000000000000000 11.9076780000000007 0.0000000000000000
C 0.0000000000000000 0.0000000000000000 50.4200000000000017
# PERIODIC XY
&END CELL
&COORD
Mg 7.9145269999999996 1.8840809999999999 0.1730580000000000
Mg 0.4722280000000000 3.3725410000000000 6.4880579999999997
Mg 1.9606880000000000 4.8609999999999998 4.3830580000000001
Mg 7.9145269999999996 4.8609999999999998 4.3830580000000001
Mg 6.4260669999999998 3.3725410000000000 6.4880579999999997
Mg 6.4260669999999998 0.3956210000000000 6.4880579999999997
Mg 7.9145269999999996 1.8840809999999999 4.3830580000000001
Mg 3.4491480000000001 0.3956210000000000 6.4880579999999997
Mg 4.9376069999999999 1.8840809999999999 4.3830580000000001
Mg 1.9606880000000000 1.8840809999999999 0.1730580000000000
Mg 0.4722280000000000 0.3956210000000000 2.2780580000000001
Mg 0.4722280000000000 0.3956210000000000 6.4880579999999997
Mg 1.9606880000000000 1.8840809999999999 4.3830580000000001
Mg 4.9376069999999999 1.8840809999999999 0.1730580000000000
Mg 6.4260669999999998 0.3956210000000000 2.2780580000000001
Mg 3.4491480000000001 0.3956210000000000 2.2780580000000001
Mg 1.9606880000000000 4.8609999999999998 0.1730580000000000
Mg 0.4722280000000000 3.3725410000000000 2.2780580000000001
Mg 6.4260669999999998 3.3725410000000000 2.2780580000000001
Mg 3.4491480000000001 3.3725410000000000 6.4880579999999997
Mg 3.4491480000000001 3.3725410000000000 2.2780580000000001
Mg 4.9376069999999999 4.8609999999999998 4.3830580000000001
Mg 7.9145269999999996 4.8609999999999998 0.1730580000000000
Mg 4.9376069999999999 4.8609999999999998 0.1730580000000000
Mg 7.9145269999999996 7.8379200000000004 0.1730580000000000
Mg 0.4722280000000000 9.3263800000000003 6.4880579999999997
Mg 1.9606880000000000 10.8148389999999992 4.3830580000000001
Mg 7.9145269999999996 10.8148389999999992 4.3830580000000001
Mg 6.4260669999999998 9.3263800000000003 6.4880579999999997
Mg 6.4260669999999998 6.3494599999999997 6.4880579999999997
Mg 7.9145269999999996 7.8379200000000004 4.3830580000000001
Mg 3.4491480000000001 6.3494599999999997 6.4880579999999997
Mg 4.9376069999999999 7.8379200000000004 4.3830580000000001
Mg 1.9606880000000000 7.8379200000000004 0.1730580000000000
Mg 0.4722280000000000 6.3494599999999997 2.2780580000000001
Mg 0.4722280000000000 6.3494599999999997 6.4880579999999997
Mg 1.9606880000000000 7.8379200000000004 4.3830580000000001
Mg 4.9376069999999999 7.8379200000000004 0.1730580000000000
Mg 6.4260669999999998 6.3494599999999997 2.2780580000000001
Mg 3.4491480000000001 6.3494599999999997 2.2780580000000001
Mg 1.9606880000000000 10.8148389999999992 0.1730580000000000
Mg 0.4722280000000000 9.3263800000000003 2.2780580000000001
Mg 6.4260669999999998 9.3263800000000003 2.2780580000000001
Mg 3.4491480000000001 9.3263800000000003 6.4880579999999997
Mg 3.4491480000000001 9.3263800000000003 2.2780580000000001
Mg 4.9376069999999999 10.8148389999999992 4.3830580000000001
Mg 7.9145269999999996 10.8148389999999992 0.1730580000000000
Mg 4.9376069999999999 10.8148389999999992 0.1730580000000000
Os 7.9145269999999996 4.8609999999999998 6.4880579999999997
Os 6.4260669999999998 3.3725410000000000 4.3830580000000001
Os 0.4722280000000000 0.3956210000000000 0.1730580000000000
Os 3.4491480000000001 3.3725410000000000 4.3830580000000001
Os 1.9606880000000000 1.8840809999999999 2.2780580000000001
Os 3.4491480000000001 0.3956210000000000 0.1730580000000000
Os 4.9376069999999999 1.8840809999999999 2.2780580000000001
Os 6.4260669999999998 0.3956210000000000 0.1730580000000000
Os 7.9145269999999996 1.8840809999999999 2.2780580000000001
Os 0.4722280000000000 3.3725410000000000 0.1730580000000000
Os 1.9606880000000000 4.8609999999999998 2.2780580000000001
Os 3.4491480000000001 3.3725410000000000 0.1730580000000000
Os 4.9376069999999999 4.8609999999999998 6.4880579999999997
Os 4.9376069999999999 4.8609999999999998 2.2780580000000001
Os 7.9145269999999996 4.8609999999999998 2.2780580000000001
Os 0.4722280000000000 0.3956210000000000 4.3830580000000001
Os 1.9606880000000000 1.8840809999999999 6.4880579999999997
Os 3.4491480000000001 0.3956210000000000 4.3830580000000001
Os 4.9376069999999999 1.8840809999999999 6.4880579999999997
Os 7.9145269999999996 1.8840809999999999 6.4880579999999997
Os 0.4722280000000000 3.3725410000000000 4.3830580000000001
Os 1.9606880000000000 4.8609999999999998 6.4880579999999997
Os 6.4260669999999998 3.3725410000000000 0.1730580000000000
Os 6.4260669999999998 0.3956210000000000 4.3830580000000000
O 5.9221670000000000 0.8539660000000000 8.5272279999999991
O 3.3270520000000001 0.2830560000000000 8.6235990000000005
O 0.4397200000000000 0.6985610000000000 8.6098590000000002
O 7.0191929999999996 3.3468719999999998 8.5021670000000000
O 3.8546490000000002 4.0618230000000004 8.5324749999999998
O 1.1348780000000001 3.5304560000000000 8.5175049999999999
Os 7.9145269999999996 10.8148389999999992 6.4880579999999997
Os 6.4260669999999998 9.3263800000000003 4.3830580000000001
Os 0.4722280000000000 6.3494599999999997 0.1730580000000000
Os 3.4491480000000001 9.3263800000000003 4.3830580000000001
Os 1.9606880000000000 7.8379200000000004 2.2780580000000001
Os 3.4491480000000001 6.3494599999999997 0.1730580000000000
Os 4.9376069999999999 7.8379200000000004 2.2780580000000001
Os 6.4260669999999998 6.3494599999999997 0.1730580000000000
Os 7.9145269999999996 7.8379200000000004 2.2780580000000001
Os 0.4722280000000000 9.3263800000000003 0.1730580000000000
Os 1.9606880000000000 10.8148389999999992 2.2780580000000001
Os 3.4491480000000001 9.3263800000000003 0.1730580000000000
Os 4.9376069999999999 10.8148389999999992 6.4880579999999997
Os 4.9376069999999999 10.8148389999999992 2.2780580000000001
Os 7.9145269999999996 10.8148389999999992 2.2780580000000001
Os 0.4722280000000000 6.3494599999999997 4.3830580000000001
Os 1.9606880000000000 7.8379200000000004 6.4880579999999997
Os 3.4491480000000001 6.3494599999999997 4.3830580000000001
Os 4.9376069999999999 7.8379200000000004 6.4880579999999997
Os 7.9145269999999996 7.8379200000000004 6.4880579999999997
Os 0.4722280000000000 9.3263800000000003 4.3830580000000001
Os 1.9606880000000000 10.8148389999999992 6.4880579999999997
Os 6.4260669999999998 9.3263800000000003 0.1730580000000000
Os 6.4260669999999998 6.3494599999999997 4.3830580000000001
O 5.9221670000000000 6.8078050000000001 8.5272279999999991
O 3.2707636299746325 6.4465613502701329 8.6771866941497695
O 0.4397200000000000 6.6524000000000001 8.6098590000000002
O 7.0191929999999996 9.3007109999999997 8.5021670000000000
O 3.8546490000000002 10.0156620000000007 8.5324749999999998
O 1.1348780000000001 9.4842949999999995 8.5175049999999999
O 2.5306639999999998 0.5963400000000000 16.3794530000000016
O 5.1698250000000003 2.7904429999999998 18.0997799999999991
O 2.2813690000000002 7.8946110000000003 18.3118160000000003
O 2.3279429999999999 3.1973739999999999 15.4223219999999994
O 3.9337010000000001 6.4108700000000001 17.0728639999999992
O 5.0933640000000002 4.3117260000000002 15.5815239999999999
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O 7.2274859999999999 9.8179990000000004 12.2811579999999996
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O 7.2105340000000000 5.5858260000000000 13.2074780000000001
O 4.6030889999999998 3.5624080000000000 11.0275359999999996
O 5.4690130000000003 2.2346059999999999 13.2543349999999993
O 0.3686540000000000 5.9417520000000001 12.6802259999999993
O 0.7836930000000000 11.4764590000000002 15.5904240000000005
O 7.9013239999999998 0.8338690000000000 9.7183639999999993
O 8.3596000000000004 1.7026779999999999 13.6933969999999992
O 9.0224639999999994 -0.3427460000000000 11.9080919999999999
O 6.8647910000000003 11.9785760000000003 14.5905470000000008
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O 7.9954150000000004 10.9083469999999991 17.0445039999999999
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O 7.7630150000000002 7.9586649999999999 14.1985489999999999
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O 5.6815959999999999 4.6295250000000001 20.4477100000000007
O 6.7793729999999996 2.8783870000000000 24.0588799999999985
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H 2.5139339999999999 0.6999270000000000 8.9911340000000006
H 0.1174470000000000 -0.1194550000000000 9.0382890000000007
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H 7.7912569999999999 3.5346410000000001 9.0729790000000001
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H 4.3628939999999998 3.3167610000000001 8.8958490000000001
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H 2.0324510000000000 2.8746160000000001 14.5710119999999996
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H 3.5825079999999998 2.3875839999999999 24.4511409999999998
H 2.7023290000000002 0.6844160000000000 27.6162710000000011
H 1.5886560000000001 -0.1113260000000000 28.2631639999999997
H 7.6277990000000004 0.4094010000000000 27.7611990000000013
H 7.9407329999999998 1.7653179999999999 28.3574060000000010
H 4.5139940000000003 0.6064090000000000 25.7089490000000005
H 5.7379369999999996 -0.1757570000000000 26.1356789999999997
H 8.1207700000000003 6.9209059999999996 23.1698570000000004
H 9.1571709999999999 7.2628789999999999 24.2190610000000000
H 6.1927440000000002 3.3412639999999998 28.5733829999999998
H 7.4352220000000004 4.2046239999999999 28.6256139999999988
H 6.3520399999999997 5.7440660000000001 23.3970899999999986
H 6.4819009999999997 4.9786820000000001 22.0974029999999999
H 7.9798590000000003 -0.4873710000000000 25.9103880000000011
H 7.9610599999999998 1.0194120000000000 25.7652530000000013
H 0.6181370000000000 7.1481960000000004 26.8302779999999998
H 1.2798320000000001 7.7914310000000002 25.6301689999999986
H 3.4553240000000001 8.1347050000000003 24.9563120000000005
H 3.1003039999999999 9.1685230000000004 26.0037249999999993
H 6.8831569999999997 10.5380529999999997 23.8883650000000003
H 7.9286649999999996 9.4528710000000000 23.7427959999999985
H 0.2451470000000000 9.3562150000000006 20.5915630000000007
H 0.8645480000000000 9.4303950000000007 21.9709550000000000
H 2.1247319999999998 7.8702300000000003 21.9249650000000003
H 3.4582280000000001 8.5584369999999996 22.1251019999999983
H 5.4517600000000002 10.1910080000000001 22.2750260000000004
H 5.8103439999999997 8.8648279999999993 21.6389950000000013
H 3.8812440000000001 9.0673410000000008 28.5100830000000016
H 4.6981799999999998 9.5067430000000002 27.3136510000000001
H 6.1988159999999999 6.5237049999999996 25.8287979999999990
H 6.9086119999999998 7.6393389999999997 26.5659729999999996
&END COORD
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT mgo_h2o
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NVT
STEPS 100000
TIMESTEP 1.0
TEMPERATURE 300.0
&THERMOSTAT
REGION MOLECULE
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000
MTS 2
&END NOSE
&END
&END MD
&END MOTION
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