Enquiry about Parameter Setting!
Kieran
mas... at googlemail.com
Fri Mar 29 08:49:41 UTC 2013
Dear All,
I am a new user of CP2K and currently using the QUICKSTEP to do the ab
initio molecular dynamics simulation of twenty hydrogen moclecules
bombarding (0.25Angstrom/femtosecond) the oxygen functionalized groups on
the surface of reduced Graphene Oxide (rGO); however, I do not have the
'xyz' file after the simulation is done. My output file indicates an error
but I cannot figure out what is wrong with my input file. I am not sure
whether the problem comes from my parameter setting.
I tried to upload my input file (md.inp) and output file (out-nve) into the
attachment but the system popped up with a message, saying 'An error (#340)
occurred while communicating with the server'. I do not know how to sort it
out so I copy the content of my input and output files and paste them
below. Would anyone please give me some suggestions on what the problem is
and how to sort it out?
Thank you in advanced!
Kind regards,
Kieran
My input file (md.inp):
&EXT_RESTART
#RESTART_FILE_NAME PROJECT-1.restart
#RESTART_COUNTERS F
#RESTART_THERMOSTAT F
#RESTART_VEL T
#RESTART_CONSTRAINT F
#RESTART_DEFAULT F
#RESTART_POS T
&END EXT_RESTART
&GLOBAL
RUN_TYPE MD #GEO_OPT #GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&MD
DISPLACEMENT_TOL 10
ENSEMBLE NVE
STEPS 50000
TIMESTEP 0.1
TEMPERATURE 300
# TEMP_TOL 150.0
COMVEL_TOL 1.0E-6
# &BAROSTAT
# PRESSURE 1
# TIMECON 1000
# &END BAROSTAT
&END MD
&PRINT
&RESTART
&EACH
MD 1
&END
&END
&RESTART_HISTORY SILENT
&EACH
MD 10
&END EACH
ADD_LAST NO
COMMON_ITERATION_LEVELS 0
FILENAME
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES
&EACH
MD 1 #500000
&END EACH
&END VELOCITIES
&END PRINT
&END MOTION
&FORCE_EVAL
&DFT
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME POTENTIAL
&MGRID
# NGRIDS 5
&RS_GRID
# DISTRIBUTION_TYPE REPLICATED
&END RS_GRID
CUTOFF 320
COMMENSURATE
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 3
EPS_DEFAULT 1.0E-12
MAP_CONSISTENT
&END QS
&SCF
# CHOLESKY OFF
EPS_SCF 3.0E-6
# MIXING 0.05
MAX_SCF 80
SCF_GUESS RESTART
&OUTER_SCF
MAX_SCF 60
OPTIMIZER DIIS
STEP_SIZE 0.15
EPS_SCF 3.0E-6
&END OUTER_SCF
&OT T
MINIMIZER DIIS
PRECONDITIONER FULL_ALL
ENERGY_GAP 0.001
&END OT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV SPLINE2_smooth
&END XC_GRID
&END XC
&END DFT
&SUBSYS
&CELL
ABC 19.75663 21.387 30
&END CELL
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0.00000000000 0.00000000000 0.00000000000
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0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
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0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
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0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000 0.00000000000
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000 6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000
6.8565433576643748714832653873222E-3
0.00000000000 0.00000000000 6.8565433576643748714832653873222E-3
&END VELOCITY
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND O
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q6
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&END SUBSYS
&END FORCE_EVAL
My output file:
DBCSR| Multiplication driver
SMM
DBCSR| Multiplication stack size
1000
DBCSR| Multiplication size stacks
0
DBCSR| Use subcommunicators
F
DBCSR| Use MPI combined types
F
DBCSR| Use MPI memory allocation
T
DBCSR| Use Communication thread
T
DBCSR| Communication thread load
100
**** **** ****** ** PROGRAM STARTED AT 2013-03-28
05:51:59.689
***** ** *** *** ** PROGRAM STARTED ON
compute-3-2.local
** **** ****** PROGRAM STARTED BY
***** ** ** ** ** PROGRAM PROCESS ID
8443
**** ** ******* ** PROGRAM STARTED IN
/home/songkenan/md-cp2k
CP2K| version string: CP2K version 2.2.377 (Development
Version)
CP2K| is freely available from
http://cp2k.berlios.de/
CP2K| Program compiled at Tue Oct 18 16:59:52 CST
2011
CP2K| Program compiled on
cluster.csrc.ac.cn
CP2K| Program compiled for
intel
CP2K| Last CVS entry
CP2K| Input file name
md.inp
GLOBAL| Force Environment number
1
GLOBAL| Basis set file name
BASIS_SET
GLOBAL| Geminal file name
BASIS_GEMINAL
GLOBAL| Potential file name
POTENTIAL
GLOBAL| MM Potential file name
MM_POTENTIAL
GLOBAL| Coordinate file name
__STD_INPUT__
GLOBAL| Method name
CP2K
GLOBAL| Project name
PROJECT
GLOBAL| Preferred FFT library
FFTW3
GLOBAL| Run type
MD
GLOBAL| All-to-all communication in single precision
F
GLOBAL| FFTs using library dependent lengths
F
GLOBAL| Global print level
LOW
GLOBAL| Total number of message passing processes
36
GLOBAL| Number of threads for this process
1
GLOBAL| This output is from process
0
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max
average
MEMORY| MemTotal 0 0 0
0
MEMORY| MemFree 0 0 0
0
MEMORY| Buffers 0 0 0
0
MEMORY| Cached 0 0 0
0
MEMORY| Slab 0 0 0
0
MEMORY| SReclaimable 0 0 0
0
MEMORY| MemLikelyFree 0 0 0
0
GENERATE| Preliminary Number of Bonds generated:
0
GENERATE| Achieved consistency in connectivity generation.
GENERATE| Number of Bonds generated:
0
GENERATE| Number of Bends generated:
0
GENERATE| Number of UB generated:
0
GENERATE| Number of Torsions generated:
0
GENERATE| Number of Impropers generated:
0
GENERATE| Number of 1-4 interactions generated:
0
*******************************************************************************
*******************************************************************************
**
**
** ##### ## ##
**
** ## ## ## ## ##
**
** ## ## ## ######
**
** ## ## ## ## ## ##### ## ## #### ## ##### #####
**
** ## ## ## ## ## ## ## ## ## ## ## ## ## ##
**
** ## ## ## ## ## ## ## #### ### ## ###### ######
**
** ## ### ## ## ## ## ## ## ## ## ## ##
**
** ####### ##### ## ##### ## ## #### ## ##### ##
**
** ## ##
**
**
**
** ... make the atoms dance
**
**
**
** Copyright (C) by CP2K Developers Group (2000 - 2011)
**
**
**
*******************************************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 32
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 35
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 25
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 26
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 27
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 24
*******************************************************
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 28
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 29
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
CP2K| Abnormal program termination, stopped by process number 30
CP2K| Abnormal program termination, stopped by process number 33
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 34
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 17
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 21
*******************************************************
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 13
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 3
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 7
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 11
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 9
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 15
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 2
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 1
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 4
CP2K| Abnormal program termination, stopped by process number 5
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 8
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 10
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 18
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 31
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 14
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 19
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 20
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 22
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 23
*** Use the LSD option for an odd number of electrons. ***
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 16
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 0
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 12
*******************************************************
*** ERROR in qs_init_subsys (MODULE qs_environment) ***
*******************************************************
*** Use the LSD option for an odd number of electrons. ***
*** Program stopped at line number 856 of MODULE qs_environment ***
===== Routine Calling Stack =====
3 qs_init_subsys
2 quickstep_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 6
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