<div dir="ltr"><div>Dear Juerg,</div><div> </div><div>Thank you so much the valuable answer.</div><div> </div><div>I will double check my input my file again.</div><div> </div><div>All the best,</div><div> </div><div>Kieran</div> <div> </div><div> </div></div><div class="gmail_extra"> <div class="gmail_quote">On Fri, Mar 29, 2013 at 10:46 PM, <<a href="mailto:hut...@pci.uzh.ch" target="_blank">hut...@pci.uzh.ch</a>> wrote: <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">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: <a href="mailto:hut...@pci.uzh.ch">hut...@pci.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zurich, Switzerland --------------------------------------------------------------- -----<a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> wrote: ----- To: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> From: Kieran Sent by: <a href="mailto:cp...@googlegroups.com">cp...@googlegroups.com</a> Date: 03/29/2013 09:58AM Subject: [CP2K:4363] Enquiry about Parameter Setting! <div><div class="h5"> 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 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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 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 <a href="http://cp2k.berlios.de/" target="_blank">http://cp2k.berlios.de/</a> CP2K| Program compiled at Tue Oct 18 16:59:52 CST 2011 CP2K| Program compiled on <a href="http://cluster.csrc.ac.cn" target="_blank">cluster.csrc.ac.cn</a> 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 </div></div> 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 <div class="im"> *** Use the LSD option for an odd number of electrons. *** </div><div class="im"> 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K </div> CP2K| Abnormal program termination, stopped by process number 16 <div class="im"> *** Program stopped at line number 856 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K </div> CP2K| Abnormal program termination, stopped by process number 0 <div class="im"> *** Program stopped at line number 856 of MODULE qs_environment *** ===== Routine Calling Stack ===== 3 qs_init_subsys 2 quickstep_create_force_env 1 CP2K </div> CP2K| Abnormal program termination, stopped by process number 12 <div class="im"> ******************************************************* *** 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 </div> CP2K| Abnormal program termination, stopped by process number 6 -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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Visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>. For more options, visit <a href="https://groups.google.com/groups/opt_out" target="_blank">https://groups.google.com/groups/opt_out</a>. </blockquote></div> </div>