[CP2K:4363] Enquiry about Parameter Setting!
mabola safar
mas... at googlemail.com
Sat Mar 30 15:26:24 UTC 2013
Dear Juerg,
Thank you so much the valuable answer.
I will double check my input my file again.
All the best,
Kieran
On Fri, Mar 29, 2013 at 10:46 PM, <hut... at pci.uzh.ch> wrote:
> Hi
>
> according to the output, you have an odd number of electrons
> in your system. If this is correct, you need to specify the
> LSD option (see input manual), if not please check your
> atomic coordinates.
>
> In general, if you are a new user, you should start with a
> simple system and a simple simulation (like energy optimization).
> Then do a more complicated simulation with an easy system, and
> a simple simulation with a complicated system. If you master those
> tasks you can try a complicated simulation for a complicated system.
>
> best regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Kieran
> Sent by: cp... at googlegroups.com
> Date: 03/29/2013 09:58AM
> Subject: [CP2K:4363] Enquiry about Parameter Setting!
>
> 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
> &COORD
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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
> 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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