<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi, All<div><br></div><div>I tried to run the example file online by the command "cp2k.ssmp -o water.out water.inp &', but the calculations aborted with the following error. Need your help.</div><div><br></div><div>... ... </div><div><br></div><div><div> SCF WAVEFUNCTION OPTIMIZATION</div><div><br></div><div> Step Update method Time Convergence Total energy Change</div><div> ------------------------------------------------------------------------------</div><div> 1 Pulay/Diag. 0.50E+00 0.1 0.01887272 -17.1642277923 -1.72E+01</div><div><br></div><div>Program received signal SIGABRT: Process abort signal.</div><div><br></div><div>Backtrace for this error:</div><div> 2 Pulay/Diag. 0.50E+00 0.4 0.90589096 -16.4443492824 7.20E-01</div><div><br></div><div> *******************************************************************************</div><div> * ___ *</div><div> * / \ *</div><div> * [ABORT] *</div><div> * \___/ Bad condition number R_COND = 1.621E-18 (smaller than the machine *</div><div> * | working precision) *</div><div> * O/| *</div><div> * /| | *</div><div> * / \ common/mathlib.F:741 *</div><div> *******************************************************************************</div><div><br></div><div><br></div><div> ===== Routine Calling Stack ===== </div><div><br></div><div> 14 pulay_mixing</div><div> 13 gspace_mixing</div><div> 12 scf_env_do_scf_inner_loop</div><div> 11 scf_env_do_scf</div><div> 10 qs_energies</div><div> 9 cp_eval_at</div><div> 8 cg_eval1d</div><div> 7 cg_mnbrak</div><div> 6 linmin_gold</div><div> 5 cg_linmin</div><div> 4 cp_cg_main</div><div> 3 geoopt_cg</div><div> 2 cp_geo_opt</div><div> 1 CP2K</div><div>#0 0x7ffb47e23ad0 in ???</div><div>#1 0x7ffb47e22c35 in ???</div><div>#2 0x7ffb4764251f in ???</div><div><span style="white-space:pre"> </span>at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0</div><div>#3 0x7ffb47696a7c in __pthread_kill_implementation</div><div><span style="white-space:pre"> </span>at ./nptl/pthread_kill.c:44</div><div>#4 0x7ffb47696a7c in __pthread_kill_internal</div><div><span style="white-space:pre"> </span>at ./nptl/pthread_kill.c:78</div><div>#5 0x7ffb47696a7c in __GI___pthread_kill</div><div><span style="white-space:pre"> </span>at ./nptl/pthread_kill.c:89</div><div>#6 0x7ffb47642475 in __GI_raise</div><div><span style="white-space:pre"> </span>at ../sysdeps/posix/raise.c:26</div><div>#7 0x7ffb476287f2 in __GI_abort</div><div><span style="white-space:pre"> </span>at ./stdlib/abort.c:79</div><div>#8 0x556422359bb8 in __message_passing_MOD_mp_abort</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/mpiwrap/message_passing.F:1152</div><div>#9 0x55642235af37 in __base_hooks_MOD_cp_abort</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/base/base_hooks.F:76</div><div>#10 0x5564222dd928 in __mathlib_MOD_invert_matrix_d</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/common/mathlib.F:743</div><div>#11 0x5564200a8fca in pulay_mixing</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_gspace_mixing.F:451</div><div>#12 0x5564200a8fca in __qs_gspace_mixing_MOD_gspace_mixing</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_gspace_mixing.F:161</div><div>#13 0x5564210b6ddc in __qs_scf_loop_utils_MOD_qs_scf_rho_update</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_scf_loop_utils.F:632</div><div>#14 0x556420ef80b4 in __qs_scf_MOD_scf_env_do_scf</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_scf.F:561</div><div>#15 0x556420f06593 in __qs_scf_MOD_scf</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_scf.F:246</div><div>#16 0x556420849837 in __qs_energy_MOD_qs_energies</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/qs_energy.F:111</div><div>#17 0x55641fe50e85 in __force_env_methods_MOD_force_env_calc_energy_force</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/force_env_methods.F:259</div><div>#18 0x55641fb3b33a in cp_eval_at_</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/gopt_f77_methods.F:146</div><div>#19 0x55641fc65a1c in cg_eval1d</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:905</div><div>#20 0x55641fc6a760 in cg_mnbrak</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:589</div><div>#21 0x55641fc6b20e in linmin_gold</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:524</div><div>#22 0x55641fc72c7a in __cg_utils_MOD_cg_linmin</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_utils.F:110</div><div>#23 0x55641fb70c73 in cp_cg_main</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_optimizer.F:253</div><div>#24 0x55641fb70c73 in __cg_optimizer_MOD_geoopt_cg</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/cg_optimizer.F:78</div><div>#25 0x55641fad4a29 in cp_geo_opt_low</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/geo_opt.F:178</div><div>#26 0x55641fad4ef8 in __geo_opt_MOD_cp_geo_opt</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/motion/geo_opt.F:91</div><div>#27 0x55641fa18b94 in cp2k_run</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/start/cp2k_runs.F:366</div><div>#28 0x55641fa1b5b1 in __cp2k_runs_MOD_run_input</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/start/cp2k_runs.F:997</div><div>#29 0x55641f9f681a in cp2k</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/start/cp2k.F:379</div><div>#30 0x55641f997fde in main</div><div><span style="white-space:pre"> </span>at /home/jibiaoli/codes/cp2k/src/start/cp2k.F:44</div></div><div><br></div><div><div>&GLOBAL</div><div> PROJECT H2O</div><div> RUN_TYPE GEO_OPT</div><div> PRINT_LEVEL LOW</div><div>&END GLOBAL</div><div>&FORCE_EVAL</div><div> METHOD QS</div><div> &SUBSYS</div><div> &CELL</div><div> ABC 12.4138 12.4138 12.4138</div><div> &END CELL</div><div> &COORD</div><div> O 12.235322 1.376642 10.869880</div><div> H 12.415139 2.233125 11.257611</div><div> H 11.922476 1.573799 9.986994</div><div> &END COORD</div><div> &KIND H</div><div> BASIS_SET DZVP-GTH-PADE</div><div> POTENTIAL GTH-PADE-q1</div><div> &END KIND</div><div> &KIND O</div><div> BASIS_SET DZVP-GTH-PADE</div><div> POTENTIAL GTH-PADE-q6</div><div> &END KIND</div><div> &END SUBSYS</div><div> &DFT</div><div> BASIS_SET_FILE_NAME ./BASIS_SET</div><div> POTENTIAL_FILE_NAME ./POTENTIAL</div><div> &QS</div><div> EPS_DEFAULT 1.0E-7</div><div> &END QS</div><div> &MGRID</div><div> CUTOFF 200</div><div> NGRIDS 4</div><div> REL_CUTOFF 30</div><div> &END MGRID</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> EPS_SCF 1.0E-05</div><div> MAX_SCF 200</div><div> &DIAGONALIZATION T</div><div> ALGORITHM STANDARD</div><div> &END DIAGONALIZATION</div><div> &MIXING T</div><div> ALPHA 0.5</div><div> METHOD PULAY_MIXING</div><div> NPULAY 5</div><div> &END MIXING</div><div> &PRINT</div><div> &RESTART OFF</div><div> &END RESTART</div><div> &END PRINT</div><div> &END SCF</div><div> &XC</div><div> &XC_FUNCTIONAL PADE</div><div> &END XC_FUNCTIONAL</div><div> &END XC</div><div> &END DFT</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> TYPE MINIMIZATION</div><div> MAX_DR 1.0E-03</div><div> MAX_FORCE 1.0E-03</div><div> RMS_DR 1.0E-03</div><div> RMS_FORCE 1.0E-03</div><div> MAX_ITER 200</div><div> OPTIMIZER CG</div><div> &CG</div><div> MAX_STEEP_STEPS 0</div><div> RESTART_LIMIT 9.0E-01</div><div> &END CG</div><div> &END GEO_OPT</div><div> &CONSTRAINT</div><div> &FIXED_ATOMS</div><div> COMPONENTS_TO_FIX XYZ</div><div> LIST 1</div><div> &END FIXED_ATOMS</div><div> &END CONSTRAINT</div><div>&END MOTION</div></div><div><br></div><div>Regards</div><div><br></div><div>Jibiao Li</div><div>Chongqing, China</div><div><br></div></div></div></div></div>
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