Error using ENSEMBLE REFTRAJ
Linas
l.vilc... at gmail.com
Thu May 10 16:52:38 UTC 2012
Dear CP2k'lers,
I'm trying to run some test on a previously generated trajectory and
getting some error while using the REFTRAJ options. The code seems to
be in principle running and reading in the old trajectory with
ENSEMBLE NVE, but crashes with an error once I put the ENSEMBLE
REFTRAJ:
=====================================================================
Restraints Information
Number of Intramolecular
restraints: 0
Number of Intermolecular
restraints: 0
************************** Velocities initialization
**************************
Initial
Temperature 300.00
K
COM velocity: 0.000000000000 0.000000000000
0.000000000000
*******************************************************************************
********************************************************************
*** 18:48:02 ERRORL2 in integrator:reftraj processor 0 err=-300 ***
*** condition FAILED at line 1523 ***
********************************************************************
===== Routine Calling Stack =====
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
CP2K| condition FAILED at line 1523
CP2K| Abnormal program termination, stopped by process number 0
=====================================================================
Here is my input file:
=====================================================================
@IF 0
&EXT_RESTART ON
RESTART_DEFAULT F
RESTART_FILE_NAME MD-1.restart
RESTART_POS T
RESTART_COUNTERS T
RESTART_VEL T
RESTART_THERMOSTAT F
&END EXT_RESTART
@ENDIF
&GLOBAL
PROJECT WANNIER_CENTERS
RUN_TYPE MD
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
ENSEMBLE REFTRAJ
STEPS 10
TIMESTEP 1.0
&REFTRAJ
TRAJ_FILE_NAME ./TRAJEC_10.xyz
FIRST_SNAPSHOT 1
LAST_SNAPSHOT 10
STRIDE 1
&END REFTRAJ
&END MD
&END MOTION
&FORCE_EVAL
&PRINT
&FORCES OFF
&END
&END
METHOD QS
&DFT
CHARGE 0
&MGRID
CUTOFF 300
NGRIDS 5
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 3
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 1.0E-7
MAX_SCF 20
&PRINT
&RESTART
LOG_PRINT_KEY F
FILENAME =./WFN_restart.wfn
&EACH
QS_SCF 0
&END EACH
ADD_LAST NUMERIC
COMMON_ITERATION_LEVELS 1
&END RESTART
&END PRINT
&OT ON
MINIMIZER DIIS
! MINIMIZER CG
PRECONDITIONER FULL_ALL
! PRECONDITIONER FULL_KINETIC
! PRECONDITIONER FULL_SINGLE_INVERSE
ENERGY_GAP 0.001
&END OT
&END SCF
&LOCALIZE T
&END LOCALIZE
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&POISSON
&END
&PRINT
&LOCALIZATION
&MOLECULAR_DIPOLES
COMMON_ITERATION_LEVELS 1
FILENAME ./MOLECULAR_DIPOLES
REF_POINT 8.369 8.369 8.369
&END MOLECULAR_DIPOLES
&TOTAL_DIPOLE
COMMON_ITERATION_LEVELS 1
FILENAME ./TOTAL_DIPOLE
REF_POINT 8.369 8.369 8.369
&END TOTAL_DIPOLE
&WANNIER_CENTERS
COMMON_ITERATION_LEVELS 1
FILENAME ./WANNIER_CENTERS
FORMAT XYZ
IONS+CENTERS T
&END WANNIER_CENTERS
&WANNIER_SPREADS
COMMON_ITERATION_LEVELS 1
FILENAME ./WANNIER_SPREADS
&END WANNIER_SPREADS
&END LOCALIZATION
&MOMENTS
COMMON_ITERATION_LEVELS 1
FILENAME ./DIPOLE
MAX_MOMENT 1
PERIODIC T
REF_POINT 8.369 8.369 8.369
&END MOMENTS
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 16.738 16.738 16.738
PERIODIC XYZ
&END CELL
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ./GEOMETRY-pos-bfgs.xyz
&END TOPOLOGY
&KIND H
POTENTIAL GTH
&POTENTIAL
# H GTH-PBE-q1
1
0.20000000 2 -4.17890044 0.72446331
0
&END POTENTIAL
&BASIS
# H TZV2P-MOLOPT-GTH
1
2 0 1 7 3 2
11.478000339908 0.024916243200 -0.012512421400 -0.013929731000
0.024510918200 -0.016497254600
3.700758562763 0.079825490000 -0.056449071100 0.003035027400
0.058140794100 -0.023524900100
1.446884268432 0.128862675300 0.011242684700 -0.295875900100
0.444709498500 -0.484890807700
0.716814589696 0.379448894600 -0.418587548300 0.688608603400
0.646207973100 0.581651597400
0.247918564176 0.324552432600 0.590363216700 -0.228296404800
0.803385018200 -0.302708265200
0.066918004004 0.037148121400 0.438703133000 -0.099863944100
0.892971208700 0.037586403600
0.021708243634 -0.001125195500 -0.059693171300 0.035435150600
0.120101316500 0.177876988600
&END BASIS
&END KIND
&KIND O
POTENTIAL GTH
&POTENTIAL
# O GTH-PBE-q6
2 4
0.24455430 2 -16.66721480 2.48731132
2
0.22095592 1 18.33745811
0.21133247 0
&END POTENTIAL
&BASIS
# O TZV2P-MOLOPT-GTH
1
2 0 2 7 3 3 2
12.015954705512 -0.060190841200 0.065738617900 0.041006765400
0.036543638800 -0.034210557400 -0.000592640200 0.014807054400
-0.013843410500
5.108150287385 -0.129597923300 0.110885902200 0.080644802300
0.120927648700 -0.120619770900 0.009852349400 0.068186159300
0.016850210400
2.048398039874 0.118175889400 -0.053732406400 -0.067639801700
0.251093670300 -0.213719464600 0.001286509800 0.290576499200
-0.186696332600
0.832381575582 0.462964485000 -0.572670666200 -0.435078312800
0.352639910300 -0.473674858400 -0.021872639500 1.063344189500
0.068001578700
0.352316246455 0.450353782600 0.186760006700 0.722792798300
0.294708645200 0.484848376400 0.530504764700 0.307656114200
0.911407510000
0.142977330880 0.092715833600 0.387201458600 -0.521378340700
0.173039869300 0.717465919700 -0.436184043700 0.318346834400
-0.333128530600
0.046760918300 -0.000255945800 0.003825849600 0.175643142900
0.009726110600 0.032498979400 0.073329259500 -0.005771736600
-0.405788515900
&END BASIS
&END KIND
&KIND P
POTENTIAL GTH
&POTENTIAL
# P GTH-PBE-q5
2 3
0.43000000 1 -5.87594327
2
0.39637742 2 11.00886207 -3.47035607
4.48021042
0.44829838 1 3.05606416
&END POTENTIAL
&BASIS
# P TZV2P-MOLOPT-GTH
1
2 0 2 6 3 3 2
3.338153406523 0.039454247900 -0.055902122900 -0.036333320500
-0.012783546700 0.005165760600 -0.021032703500 0.023530272900
-0.026902801200
1.833919672496 -0.306814659300 0.305933443100 0.126954601200
-0.038865450000 0.103133751300 0.038242927200 0.140233454000
-0.024419850900
0.688531765653 -0.113978610700 0.118785269000 0.100890359400
0.127534067400 -0.305520428500 -0.256363421800 0.507069588900
-0.592608257200
0.372376701254 0.668025394000 -0.716389791200 0.407065582600
0.401195491100 -0.245673644600 0.548550924800 0.492728339400
0.982063898700
0.166131443191 0.491467475700 0.271518859600 -0.989778437000
0.369849381300 0.153640758600 0.178359136800 0.310650223400
0.131647772600
0.075778343330 0.087478573600 0.523136739400 0.538151443400
0.184268604800 0.721924297300 -0.226343952000 0.030421200100
0.264354685800
&END BASIS
&END KIND
&END SUBSYS
&END FORCE_EVAL
=====================================================================
I'm using 10.05.2012 version of cp2k compiled with Intel Fortran and
MKL v12.1.
Does anybody have an idea, what goes wrong?
Cheers,
Linas
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